# Input file for LDA+DMFT
# This set of parameters can be edited during run. At each DMFT step, these parameters are dynamically updated.
# The commands are in standard Python syntax
solver="OCA" # Impurity solver
recompute_mu=True # Recompute the chemical potential at each step
DCs="fixn" # Double counting scheme.
finish=1 # Number of charge self-consistent steps
base="DMFTbase" # In which base is the greens function computed
max_iterations=1000 # Number of charge self-consistent steps
use_tetra=False # Use tetrahedron method to determin the chemical potential
Niter=10 # Number of iterations in the inner DMFT loop
runLDA=True # Run LDA at each step of the outside loop
runIMP=True # Run impurity solver at each iteration in the inside loop
DoubleCounting="impurity" # Is double counting computed from impurity density matrix or charge density matrix
cut_ab=[-100.0, 100.0] # The eigenvalues which are outside this interval are ignored
orthog=False # The DMFT base is made exactly orthonormal
LowerBound=-30.0 # The lower limit when computing charge
gbroad=0.01 # Broadening of the hybridization function
gamma=[0.01, 0.01] # Broadening of the self-energy for non-correlated and correlated orbitals
gammag=[0.01, 0.01] # Broadening of the self-energy for non-correlated and correlated orbitals
sdmu=0.1 # Used to bracket the chemical potential
mix_mu=0.3 # Mixing of the chemical potential
max_metropolis_steps=50000 # Maximum number of metropolis steps in sorting eigenvalues.
UpdateAtom=False # Does the impurity cix file needs to be recomputed at each step
# Impurity problem number 0
iparams0={"exe" : ["oca" , "#Name of the executable"],
"U" : [4.5 , "#Coulomb repulsion (F0)"],
"T" : [0.03 , "#Temperature"],
"nf0" : [5.0 , "#Double counting parameter"],
"nc" : [[3, 4, 5, 6, 7] , "#Impurity occupancies"],
"Ncentral" : [[5] , "#Central occupancies for OCA diagrams evaluation"],
"alpha" : [0.5 , "#Mixing for bath spectral function"],
"max_steps" : [30 , "#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" : [[-6.0, 6.0] , "#Only window [La,Lb] of baths spectra is taken into account"],
"Gh" : [0.5 , "#Parameter to improve the high frequency self-energy"],
"epsilon" : [[[-10, -4.0], [4.0, 10.0]], "#Parameter to improve the high frequency self-energy"],
"Th" : [0.5 , "#Parameter to improve the high frequency self-energy"],
"lorentz" : [0 , "#Weather to subtract lorentz from diverging spectral functions and treat it analytically"],
"SearchLorentz" : [2.5 , "#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)"],
}
# Impurity problem number 1
iparams1={"exe" : ["oca" , "#Name of the executable"],
"U" : [4.5 , "#Coulomb repulsion (F0)"],
"T" : [0.1 , "#Temperature"],
"nf0" : [5.7 , "#Double counting parameter"],
"nc" : [[5, 6, 7, 8] , "#Impurity occupancies"],
"Ncentral" : [[6] , "#Central occupancies for OCA diagrams evaluation"],
"alpha" : [0.5 , "#Mixing for bath spectral function"],
"max_steps" : [100 , "#Maximum number of impurity steps"],
"max_diff" : [0.001 , "#Maximum difference between steps"],
"followPeak" : [10 , "#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" : [[-6.0, 6.0] , "#Only window [La,Lb] of baths spectra is taken into account"],
"Gh" : [0.5 , "#Parameter to improve the high frequency self-energy"],
"epsilon" : [[[-10, -4.0], [4.0, 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" : [8.0 , "#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)"],
}