Added code for new toml postprocessing

python/solid_dmft/io_tools/default.toml

@@ -0,0 +1,194 @@
+[general]
+afm_order = false
+beta = "<no default>"
+block_suppress_orbital_symm = false
+block_threshold = 1.0e-5
+broy_max_it = -1
+calc_energies = false
+calc_mu_method = "dichotomy"
+cpa_x = "<none>"
+cpa_zeta = "<none>"
+csc = false
+dc = true
+dc_dmft = "<none>"
+dc_type = "<none>"
+diag_delta = false
+enforce_off_diag = false
+fixed_mu_value = "<none>"
+g0_conv_crit = -1.0
+g0_mix = 1.0
+g0_mix_type = "linear"
+gimp_conv_crit = -1.0
+h_field = 0.0
+h_field_it = 0
+h_int_basis = "triqs"
+h_int_type = "<no default>"
+h5_save_freq = 5
+J = "<no default>"
+jobname = "dmft_dir"
+load_sigma = false
+load_sigma_iter = -1
+loc_n_min = "<none>"
+loc_n_max = "<none>"
+magmom = "<none>"
+magnetic = false
+measure_chi_insertions = 100
+measure_chi_SzSz = false
+mu_gap_gb2_threshold = "<none>"
+mu_gap_occ_deviation = "<none>"
+mu_initial_guess = "<none>"
+mu_mix_const = 1.0
+mu_mix_per_occupation_offset = 0.0
+mu_update_freq = 1
+n_iter_dmft = "<no default>"
+n_iter_dmft_first = 10
+n_iter_dmft_per = 2
+n_iw = 1025
+n_tau = 10001
+noise_level_initial_sigma = 0.0
+occ_conv_crit = -1.0
+path_to_sigma = "<none>"
+plo_cf = "plo.cfg"
+prec_mu = "<no default>"
+ratio_F4_F2 = "<none>"
+sampling_h5_save_freq = 5
+sampling_iterations = 0
+seedname = "<no default>"
+set_rot = "<none>"
+sigma_conv_crit = -1.0
+sigma_mix = 1.0
+U = "<no default>"
+U_prime = "U-2J"
+
+[[solver]]
+type = "cthyb"
+idx_impurities = "<none>"
+store_solver = false
+delta_interface = false
+fit_max_moment = "<none>"
+fit_max_n = "<none>"
+fit_max_w = "<none>"
+fit_min_n = "<none>"
+fit_min_w = "<none>"
+imag_threshold = 1.0e-14
+legendre_fit = false
+length_cycle = "<no default>"
+max_time = "<none>"
+measure_density_matrix = false
+measure_G_l = false
+measure_pert_order = false
+move_double = true
+move_shift = false
+n_cycles_tot = "<no default>"
+n_l = "<none>"
+n_warmup_cycles = "<no default>"
+off_diag_threshold = 0.0
+perform_tail_fit = false
+random_seed = "<none>"
+
+[[solver]]
+type = "ctint"
+idx_impurities = "<none>"
+store_solver = false
+length_cycle = "<no default>"
+max_time = "<none>"
+measure_pert_order = false
+move_double = true
+n_cycles_tot = "<no default>"
+n_warmup_cycles = "<no default>"
+random_seed = "<none>"
+
+[[solver]]
+type = "ctseg"
+idx_impurities = "<none>"
+store_solver = false
+improved_estimator = false
+legendre_fit = false
+length_cycle = "<no default>"
+max_time = "<none>"
+measure_G_iw = false
+measure_G_l = false
+measure_G_tau = true
+measure_pert_order = false
+n_cycles_tot = "<no default>"
+n_l = "<none>"
+n_warmup_cycles = "<no default>"
+random_seed = "<none>"
+
+[[solver]]
+type = "hubbardI"
+idx_impurities = "<none>"
+store_solver = false
+eta = "<no default>"
+legendre_fit = false
+measure_density_matrix = false
+measure_G_l = false
+measure_G_tau = true
+n_l = "<none>"
+n_w = 5001
+w_range = [-10, 10]
+
+[[solver]]
+type = "ftps"
+idx_impurities = "<none>"
+store_solver = false
+bath_fit = "<no default>"
+calc_me = true
+dmrg_maxm = 100
+dmrg_maxmB = 100
+dmrg_maxmI = 100
+dmrg_maxmIB = 100
+dmrg_tw = 1.0e-9
+dt = "<no default>"
+enforce_gap = "<none>"
+eta = "<no default>"
+ignore_weight = 0.0
+maxm = 100
+maxmB = 100
+maxmI = 100
+maxmIB = 100
+n_bath = 0
+n_w = 5001
+path_to_gs = "<none>"
+ph_symm = false
+refine_factor = 1
+state_storage = "./"
+sweeps = 10
+tw = 1.0e-9
+w_range = [-10, 10]
+
+[[solver]]
+type = "hartree"
+idx_impurities = "<none>"
+store_solver = false
+eta = "<no default>"
+force_real = true
+method = "krylov"
+n_w = 5001
+one_shot = false
+tol = 1e-5
+with_fock = false
+w_range = [-10, 10]
+
+[dft]
+dft_code = "<none>"
+n_cores = "<none>"
+n_iter = 4
+n_iter_first = "<dft.n_iter>"
+dft_exec = "vasp_std"
+store_eigenvals = false
+mpi_env = "default"
+projector_type = "w90"
+w90_exec = "wannier90.x"
+w90_tolerance = 1.0e-6
+
+[advanced]
+dc_factor = "<none>"
+dc_fixed_occ = "<none>"
+dc_fixed_value = "<none>"
+dc_nominal = false
+dc_J = "<general.J>"
+dc_U = "<general.U>"
+map_solver_struct = "<none>"
+mapped_solver_struct_degeneracies = "<none>"
+pick_solver_struct = "<none>"