solver = 'CTQMC' # impurity solver
DCs = 'fixn' # double counting scheme
max_dmft_iterations = 1 # number of iteration of the dmft-loop only
max_lda_iterations = 10 # number of iteration of the LDA-loop only
finish = 30 # number of iterations of full charge loop (1 = no charge self-consistency)
wbroad = 0.03 # broadening of sigma on the imaginary axis
kbroad = 0.15 # broadening of sigma on the imaginary axis
ntail = 500 # on imaginary axis, number of points in the tail of the logarithmic mesh
cc = 2e-4 # the charge density precision to stop the LDA+DMFT run
ec = 2e-4 # the energy precision to stop the LDA+DMFT run
recomputeEF = 1 # Recompute EF in dmft2 step. If recomputeEF = 2, it tries to find an insulating gap.
UpdateAtom = 0
# Impurity problem number 0
iparams0={"exe" : ["ctqmc" , "# Name of the executable"],
"U" : [4.0 , "# Coulomb repulsion (F0)"],
"J" : [0.7 , "# Coulomb repulsion (F0)"],
"nf0" : [2 , "# Double counting parameter"],
"nc" : [[0,1,2,3,4] , "# Impurity occupancies"],
"beta" : [50 , "# Inverse temperature"],
"Nmax" : [1000 , "# Maximum perturbation order allowed"],
"atom_Nmax" : [50 , "# Maximum perturbation order allowed"],
"M" : [20e6 , "# Total number of Monte Carlo steps"],
"Ncout" : [1000000 , "# How often to print out info"],
"Naver" : [100000000 , "# How often to print out debug info"],
"nom" : [50 , "# Number of Matsubara frequency points sampled"],
"aom" : [3 , "# 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" : [3000 , "# How often to update G(tau)"],
"GlobalFlip" : [1000000 , "# How often to try a global flip"],
"tsample" : [15 , "# How often to record measurements"],
"warmup" : [2e6 , "# Warmup number of QMC steps"],
"CleanUpdate" : [10000000 , "# 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"],
"PChangeOrder" : [0.9 , "# Ratio between trial steps: add-remove-a-kink / move-a-kink"],
"CoulombF" : ["'Ising'" , "# Georges = rough run"],
"OCA_G" : [False , "# Don't compute OCA diagrams for speed"],
}