solver = 'CTQMC'
wbroad = 0.01
kbroad = 0.05
mix_delta = 1.0
ntail = 300
finish=20 # how many charge self-consistent iterations
max_dmft_iterations=1 # how many DMFT iterations inside the LDA+DMFT loop
max_lda_iterations=10 # how many LDA iterations inside the LDA+DMFT loop
runIMP = True
cc=5e-4 # charge convergence
ec=5e-4 # energy convergence
recomputeEF = 1
# Impurity problem number 0
iparams0={"exe" : ["ctqmc" , "# Name of the executable"],
"U" : [6.0 , "# Coulomb repulsion (F0)"],
"J" : [0.60 , "# J"],
"cx_atom" : [0.25 , "# spin-orbit"],
"beta" : [100 , "# Inverse temperature"],
"Nmax" : [1000 , "# Maximum perturbation order allowed"],
"atom_Nmax" : [41 , "# Maximun atomic states kept in the cix file"],
"M" : [10e6 , "# Total number of Monte Carlo steps"],
"Ncout" : [100000 , "# How often to print out info"],
"nf0" : [2.0 , "# nominal valence of the ion"],
"nc" : [[0,1,2,3,4] , "# Impurity occupancies taken into account"],
"nom" : [150 , "# Number of Matsubara frequency points sampled"],
"aom" : [5 , "# Number of frequency points used to determin the value of sigma at nom"],
"sderiv" : [0.002 , "# Maximum derivative mismatch accepted for tail concatenation"],
"tsample" : [100 , "# How often to record measurements"],
"warmup" : [1000000 , "# Warmup number of QMC steps"],
"PChangeOrder" : [0.9 , "# Ratio between trial steps: add-remove-a-kink / move-a-kink"],
"BathProbability" : ["1 1 1 1 1 1" , "# What is probability to create a kink in each bath"],
"LazyTrace" : [1 , "# Speeds up the calculation"],
"OCA_G" : [False , "# No OCA diagrams being computed - for speed"],
}