solver = 'CTQMC' UpdateAtom=0 # Does the impurity cix file needs to be recomputed at each step DCs='fixn' # Double counting scheme. wbroad= 0.005 kbroad= 0.1 mix_delta=1.0 ntail=300 finish=50 saver = 1.0 max_dmft_iterations=1 # how many DMFT iterations inside charge loop max_lda_iterations=10 # Impurity problem number 0 iparams0={"exe" : ["ctqmc" , "# Name of the executable"], "U" : [5.0 , "# Coulomb repulsion (F0)"], "J" : [0.8 , "# Hunds"], "cx" : [0.0 , "# Spin-orbit"], "beta" : [100. , "# Inverse temperature"], "Nmax" : [2000 , "# Maximum perturbation order allowed"], "M" : [20000000 , "# Total number of Monte Carlo steps"], "Ncout" : [1000000 , "# How often to print out info"], "Naver" : [100000000 , "# How often to print out debug info"], "nf0" : [6.0 , "# Double counting parameter"], "nc" : [[5, 6, 7] , "# Impurity occupancies"], "nom" : [150 , "# Number of Matsubara frequency points sampled"], "aom" : [20 , "# 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" : [1000000 , "# 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" : [1.0 , "# How often to choose kink in random bath and how often in those with less kinks"], "CoulombF" : ["'Full'" , "# Full Coulomb repulsion"], "OCA_G" : [False , "# No OCA diagrams being computed - for speed"], "max_M_size" : [100 , "# "], }