solver = 'CTQMC'
UpdateAtom = 0 # Does the impurity cix file needs to be recomputed at each step
DCs = 'fixn' # Double counting scheme.
wbroad = 0.03
kbroad = 0.15
mix_delta = 1.0
ntail = 300
finish=30 # how many charge self-consistent iterations
max_dmft_iterations=1 # how many DMFT iterations inside the LDA+DMFT loop
max_lda_iterations=1 # how many LDA iterations inside the LDA+DMFT loop
runIMP = True
recompute_mu = True
# Impurity problem number 0
iparams0={"exe" : ["ctqmc" , "# Name of the executable"],
"U" : [5.0 , "# Coulomb repulsion (F0)"],
"J" : [0.50 , "# J"],
"cx" : [0.2 , "# Spin-orbit"],
"beta" : [100 , "# Inverse temperature"],
"Nmax" : [1500 , "# Maximum perturbation order allowed"],
"atom_Nmax" : [41 , "# Maximun atomic states"],
"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" : [2.6 , "# Double counting parameter"],
"nc" : [[0, 1, 2, 3, 4] , "# Impurity occupancies"],
"nom" : [150 , "# Number of Matsubara frequency points sampled"],
"aom" : [30 , "# 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" : ["'Georges'" , "# Full Coulomb repulsion"],
"OCA_G" : [False , "# No OCA diagrams being computed - for speed"],
}