solver = 'CTQMC' finish = 5 max_dmft_iterations=1 max_lda_iterations=6 UpdateAtom=0 # Does the impurity cix file needs to be recomputed at each step DCs='fixn' # Double counting scheme. mix_delta=1.0 wbroad= 0.01 kbroad= 0.01 ntail= 800 #recompute_mu = False recompute_mu = True # Impurity problem number 0 iparams0={"exe" : ["ctqmc" , "# Name of the executable"], "U" : [5.0 , "# Coulomb repulsion (F0)"], "Ud" : [5.0 , "# Coulomb repulsion for DC"], "J" : [0.7 , "# Hunds"], "cx" : [0.0 , "# Spin-orbit"], "beta" : [10.0 , "# Inverse temperature"], "Nmax" : [1000 , "# Maximum perturbation order allowed"], "M" : [200000000 , "# Total number of Monte Carlo steps"], "Ncout" : [200000000 , "# How often to print out info"], "Naver" : [1000000000 , "# How often to print out debug info"], "nc" : [[4,5,6,7,8] , "# Impurity occupancies"], "nf0" : [6. , "# Double counting parameter"], "nom" : [26 , "# Number of Matsubara frequency points sampled"], "aom" : [5 , "# Number of frequency points used to determin the value of sigma at nom"], "sderiv" : [0.02 , "# Maximum derivative mismatch accepted for tail concatenation"], "Ntau" : [1000 , "# Number of imaginary time points (only for debugging)"], "SampleGtau" : [1000 , "# How often to update G(tau)"], "GlobalFlip" : [10000 , "# How often to try a global flip"], "tsample" : [10 , "# How often to record measurements"], "warmup" : [100000 , "# Warmup number of QMC steps"], "CleanUpdate" : [100000 , "# How often to make clean update"], "minM" : [1e-10 , "# The smallest allowed value for the atomic trace"], "minD" : [1e-10 , "# The smallest allowed value for the determinant"], "Ncorrect" : [-1 , "# Which baths should not be corrected"], "PChangeOrder" : [0.9 , "# Ratio between trial steps: add-remove-a-kink / move-a-kink"], "ChooseRandom" : [0.8 , "# How often to choose kink in random bath and how often in those with less kinks"], "CoulombF" : ["'Georges'" , "# Full Coulomb repulsion"], "SampleSusc": [0, "#bla"], "nOm": [100, "num bos freq for vertex"], "nomv": [100, "num ferm freq for vertex"] }