# 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="CTQMC"                 # 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=[-1000.0, 1000.0]       # The eigenvalues which are outside this interval are ignored                                         

orthog=True                    # The DMFT base is made exactly orthonormal                                                           
tetrahedronOm=2                # Tetrahedron method is used only for iom<tetrahedronOm                                               
com=0                          # Subtract sigma_oo (com=0) or sigma(0) (com=1) for density                                           
ntail=20                       # Number of Matsubara points in the tail.                                                             
gamma=[0.0, 0.0]               # Broadening of the self-energy for non-correlated and correlated orbitals                            
gammag=[0.0, 0.0]              # Broadening of the self-energy for non-correlated and correlated orbitals                            

sdmu=0.1                       # Used to bracket the chemical potential                                                              
mix_mu=0.5                     # 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"                : ["ctqmc"             , "# Name of the executable"],
          "U"                  : [6.0                 , "# Coulomb repulsion (F0)"],
          "beta"               : [29.0               , "# Inverse temperature"],
          "Nmax"               : [400                 , "# Maximum perturbation order allowed"],
          "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"                : [0.8                 , "# Double counting parameter"],
          "nc"                 : [[0, 1, 2]           , "# Impurity occupancies"],
          "nom"                : [100                 , "# Number of Matsubara frequency points sampled"],
          "aom"                : [10                  , "# 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"             : [500000              , "# 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"],
          "PChangeOrder"       : [0.9                 , "# Ratio between trial steps: add-remove-a-kink / move-a-kink"],
          "Ncorrect"           : [-1                  , "# Which baths should not be corrected"],
          }