# 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=30 # 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" : [20 , "#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" : [1 , "#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)"], }