wbroad=0.01 # Broadening of the hybridization function
UpdateAtom=0 # Does the impurity cix file needs to be recomputed at each step
DCs='fixn' # Double counting scheme.
solver = 'OCA'
finish=30 # how many charge self-consistent iterations
max_dmft_iterations=1 # how many DMFT iterations inside charge loop
max_lda_iterations=1
runIMP = True
recompute_mu = False
recomputeEF = 0
# Impurity problem number 0
iparams0={"exe" : ["oca" , "# Name of the executable"],
"U" : [5.5 , "# Coulomb repulsion (F0)"],
"J" : [0.50 , "# J"],
"T" : [0.005 , "# Temperature"],
"nf0" : [4.7 , "# Double counting parameter"],
"nc" : [[3, 4, 5, 6] , "# Impurity occupancies"],
"Ncentral" : [[5] , "# Central occupancies for OCA diagrams evaluation"],
"alpha" : [0.4 , "# Mixing for bath spectral function"],
"max_steps" : [40 , "# Maximum number of impurity steps"],
"max_diff" : [0.001 , "# Maximum difference between steps"],
"followPeak" : [-1 , "# A mode to determin lambda0"],
"Q" : [8.0 , "# A parameter to determin lambda0"],
"StartLambda" : [-20.0 , "# Where to start looking for zero to determin lambda0"],
"dLambda" : [0.1 , "# Step in searching for the lambda"],
"EndLambda" : [1.0 , "# Where to stop searching for the lambda0"],
"cutAc" : [[-10.0, 10.0] , "# Only window [La,Lb] of baths spectra is taken into account"],
"Gh" : [0.5 , "# Parameter to improve the high frequency self-energy"],
"epsilon" : [[[-10.0, -3.5], [3.5, 10.0]], "# Parameter to improve the high frequency self-energy"],
"Th" : [0.5 , "# Parameter to improve the high frequency self-energy"],
"lorentz" : [1 , "# Weather to subtract lorentz from diverging spectral functions and treat it analytically"],
"SearchLorentz" : [4.5 , "# How far from zero to search fro Lorentz"],
"LorentzMaxRatio" : [1.0 , "# How far from zero to search for Lorentz"],
"FirstLorentz" : [0 , "# First pseudoparticle which could be augmented with lorentz"],
"LastLorentz" : [10000 , "# Last pseudoparticle which could be augmented with lorentz"],
"CmpDiff" : [-1 , "# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)"],
"Eoca" : [0.5 , "#"],
"mOCA" : [0.1 , "#"],
"Ex" : [[1.,1.,1.,1.] , "# Energy window from ground state treated exactly"],
"Ep" : [[5.,5.,5.,5.] , "# Energy window from ground state treated approximately"],
}