solver = 'CTQMC' # impurity solver
DCs = 'nominal' # double counting scheme
max_dmft_iterations = 1 # number of iteration of the dmft-loop only
max_lda_iterations = 100 # number of iteration of the LDA-loop only
finish = 50 # number of iterations of full charge loop (1 = no charge self-consistency)
ntail = 300 # on imaginary axis, number of points in the tail of the logarithmic mesh
cc = 2e-6 # the charge density precision to stop the LDA+DMFT run
ec = 2e-6 # the energy precision to stop the LDA+DMFT run
recomputeEF = 1 # Recompute EF in dmft2 step. If recomputeEF = 2, it tries to find an insulating gap.
# Impurity problem number 0
iparams0={"exe" : ["ctqmc" , "# Name of the executable"],
"U" : [6.0 , "# Coulomb repulsion (F0)"],
"J" : [0.7 , "# Coulomb repulsion (F0)"],
"nc" : [[0,1,2,3] , "# Impurity occupancies"],
"beta" : [100 , "# Inverse temperature"],
"svd_lmax" : [25 , "# We will use SVD basis to expand G, with this cutoff"],
"M" : [10e6 , "# Total number of Monte Carlo steps"],
"mode" : ["GH" , "# We will use self-energy sampling, and Hubbard I tail"],
"nom" : [200 , "# Number of Matsubara frequency points sampled"],
"tsample" : [300 , "# How often to record measurements"],
"GlobalFlip" : [1000000 , "# How often to try a global flip"],
"warmup" : [0.3e5 , "# Warmup number of QMC steps"],
"atom_Nmax" : [100 , "# Maximun size of the block in generatic atomic states"],
"nf0" : [1.0 , "# Nominal occupancy nd for double-counting"],
}