Index

_

__init__() (dmft_tools.matheval.MathExpr method) (dmft_tools.solver.SolverStructure method) (postprocessing.eval_U_cRPA_RESPACK.respack_data method)

A

add_dft_values_as_zeroth_iteration() (in module dmft_tools.observables) add_dmft_observables() (in module dmft_tools.observables)

allowed_nodes (dmft_tools.matheval.MathExpr attribute) apply() (in module dmft_tools.legendre_filter)

C

calc_bandcorr_man() (in module dmft_tools.observables) calc_convergence_quantities() (in module dmft_tools.convergence) calc_dft_kin_en() (in module dmft_tools.observables) calc_kan_params() (in module postprocessing.eval_U_cRPA_Vasp) calc_u_avg_fulld() (in module postprocessing.eval_U_cRPA_Vasp) calc_Z() (in module dmft_tools.observables) calculate_double_counting() (in module dmft_tools.initial_self_energies) calculate_interaction_from_averaging() (in module postprocessing.eval_U_cRPA_Vasp)

check_convergence() (in module dmft_tools.convergence) construct() (in module dmft_tools.interaction_hamiltonian) construct_U_kan() (in module postprocessing.eval_U_cRPA_Vasp) construct_Uijkl() (in module postprocessing.eval_U_cRPA_RESPACK) create_hostfile() (in module dft_managers.mpi_helpers) csc_flow module csc_flow_control() (in module csc_flow)

D

determine() (in module dmft_tools.afm_mapping) determine_dc_and_initial_sigma() (in module dmft_tools.initial_self_energies) dft_managers module dft_managers.mpi_helpers module dft_managers.qe_manager module dft_managers.vasp_manager module dmft_cycle module dmft_cycle() (in module dmft_cycle) dmft_tools module dmft_tools.afm_mapping module dmft_tools.convergence module

dmft_tools.formatter module dmft_tools.greens_functions_mixer module dmft_tools.initial_self_energies module dmft_tools.interaction_hamiltonian module dmft_tools.legendre_filter module dmft_tools.manipulate_chemical_potential module dmft_tools.matheval module dmft_tools.observables module dmft_tools.results_to_archive module dmft_tools.solver module

F

find_path_to_mpi_command() (in module dft_managers.mpi_helpers) fit_kanamori() (in module postprocessing.eval_U_cRPA_Vasp)

fit_slater() (in module postprocessing.eval_U_cRPA_RESPACK) fit_slater_fulld() (in module postprocessing.eval_U_cRPA_Vasp) functions (dmft_tools.matheval.MathExpr attribute)

G

get_dmft_bands() (in module postprocessing.plot_correlated_bands) get_mpi_arguments() (in module dft_managers.mpi_helpers)

get_n_orbitals() (in module dmft_tools.solver) get_tb_bands() (in module postprocessing.plot_correlated_bands)

H

h_int_simple_intra() (in module dmft_tools.interaction_hamiltonian)

I

io_tools module io_tools.dict_to_h5 module

io_tools.postproc_toml_dict module io_tools.verify_input_params module

K

kill() (in module dft_managers.vasp_manager)

M

main() (in module postprocessing.maxent_gf_imp) (in module postprocessing.maxent_gf_latt) (in module postprocessing.maxent_sigma) (in module postprocessing.pade_sigma) (in module util.write_kslice_to_h5) max_G_diff() (in module dmft_tools.convergence) merge_config_with_default() (in module io_tools.postproc_toml_dict) module csc_flow dft_managers dft_managers.mpi_helpers dft_managers.qe_manager dft_managers.vasp_manager dmft_cycle dmft_tools dmft_tools.afm_mapping dmft_tools.convergence dmft_tools.formatter dmft_tools.greens_functions_mixer dmft_tools.initial_self_energies dmft_tools.interaction_hamiltonian dmft_tools.legendre_filter dmft_tools.manipulate_chemical_potential dmft_tools.matheval dmft_tools.observables dmft_tools.results_to_archive dmft_tools.solver io_tools io_tools.dict_to_h5 io_tools.postproc_toml_dict io_tools.verify_input_params postprocessing postprocessing.eval_U_cRPA_RESPACK postprocessing.eval_U_cRPA_Vasp postprocessing.maxent_gf_imp postprocessing.maxent_gf_latt postprocessing.maxent_sigma postprocessing.pade_sigma postprocessing.plot_correlated_bands solid_dmft util util.symmetrize_gamma_file util.write_kslice_to_h5

P

poll_barrier() (in module dft_managers.mpi_helpers) postprocessing module postprocessing.eval_U_cRPA_RESPACK module postprocessing.eval_U_cRPA_Vasp module postprocessing.maxent_gf_imp module postprocessing.maxent_gf_latt module postprocessing.maxent_sigma module

postprocessing.pade_sigma module postprocessing.plot_correlated_bands module prep_conv_file() (in module dmft_tools.convergence) prep_conv_obs() (in module dmft_tools.convergence) prep_observables() (in module dmft_tools.observables) prep_params_for_h5() (in module io_tools.dict_to_h5) prep_params_from_h5() (in module io_tools.dict_to_h5) print_block_sym() (in module dmft_tools.formatter) print_rotation_matrix() (in module dmft_tools.formatter)

R

read_dft_energy() (in module dft_managers.qe_manager) (in module dft_managers.vasp_manager) read_interaction() (in module postprocessing.eval_U_cRPA_RESPACK) read_irred_kpoints() (in module dft_managers.vasp_manager) read_uijkl() (in module postprocessing.eval_U_cRPA_Vasp)

red_to_2ind() (in module postprocessing.eval_U_cRPA_Vasp) remove_legacy_projections_suppressed() (in module dft_managers.vasp_manager) respack_data (class in postprocessing.eval_U_cRPA_RESPACK) run() (in module dft_managers.qe_manager) run_charge_update() (in module dft_managers.vasp_manager) run_initial_scf() (in module dft_managers.vasp_manager)

S

set_initial_mu() (in module dmft_tools.manipulate_chemical_potential) solid_dmft module

solve() (dmft_tools.solver.SolverStructure method), [1] SolverStructure (class in dmft_tools.solver)

U

update_mu() (in module dmft_tools.manipulate_chemical_potential) util module

util.symmetrize_gamma_file module util.write_kslice_to_h5 module

V

verify_before_dmft_cycle() (in module io_tools.verify_input_params)

verify_h5_dependent() (in module io_tools.verify_input_params)

W

write() (in module dmft_tools.results_to_archive) write_conv() (in module dmft_tools.convergence)

write_header_to_file() (in module dmft_tools.observables) write_obs() (in module dmft_tools.observables)