solver = 'CTQMC' finish=20 # how many charge self-consistent iterations max_dmft_iterations=2 # how many DMFT iterations inside charge loop max_lda_iterations=20 # how many DMFT iterations inside charge loop UpdateAtom=0 # Does the impurity cix file needs to be recomputed at each step DCs='fixn' # Double counting scheme. mix_delta=1.0 wbroad=0.005 # Broadening of the hybridization function kbroad=0.1 # Broadening of the hybridization function ntail=300 recomputeEF = 2 saver = 1.0 # Impurity problem number 0 iparams0={"exe" : ["ctqmc" , "# Name of the executable"], "U" : [8.0 , "# Coulomb repulsion (F0)"], "beta" : [38.68333333 , "# Inverse temperature"], "cx" : [0.0 , "# Spin-orbit"], "M" : [10000000 , "# 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" : [[4,5,6,7,8] , "# Impurity occupancies"], "nom" : [40 , "# 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" : [1000 , "# 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" : [0.8 , "# How often to choose kink in random bath and how often in those with less kinks"], "CoulombF" : ["'Georges'" , "# Full Coulomb repulsion"], "OCA_G" : [False , "# No OCA diagrams being computed - for speed"], }