Index

Symbols

--arch command line option --config_machine command line option --durations command line option --epr command line option --epr_tags command line option --exclude-epr_tags command line option --exclude-tags command line option

--keep_epr command line option --keep_perturbo command line option --run_qe2pert command line option --source_folder command line option --tags command line option --test-names command line option -s command line option

_

__enter__() (perturbopy.postproc.utils.timing.Timing method) __exit__() (perturbopy.postproc.utils.timing.Timing method) __str__() (perturbopy.postproc.utils.timing.Timing method) _cdyna_file (perturbopy.postproc.calc_modes.dyna_run.DynaRun attribute)

_dat (perturbopy.postproc.calc_modes.dyna_run.DynaRun attribute) _energies (perturbopy.postproc.calc_modes.dyna_run.DynaRun attribute) _kpoints (perturbopy.postproc.calc_modes.dyna_run.DynaRun attribute) _tet_file (perturbopy.postproc.calc_modes.dyna_run.DynaRun attribute)

A

add() (perturbopy.postproc.utils.timing.TimingGroup method), [1] add_labels() (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB method)

Akw (perturbopy.postproc.calc_modes.spectral_cumulant.SpectralCumulant attribute) animate_pump_pulse() (in module perturbopy.postproc.utils.spectra_plots)

B

Bands (class in perturbopy.postproc.calc_modes.bands) bands (perturbopy.postproc.calc_modes.bands.Bands attribute) (perturbopy.postproc.calc_modes.dyna_run.DynaRun attribute) (perturbopy.postproc.calc_modes.imsigma.Imsigma attribute) (perturbopy.postproc.calc_modes.imsigma_spin.ImsigmaSpin attribute) (perturbopy.postproc.calc_modes.spins.Spins attribute)

bfield (perturbopy.postproc.calc_modes.trans.Trans attribute)

C

CalcMode (class in perturbopy.postproc.calc_modes.calc_mode) call_count (perturbopy.postproc.utils.timing.Timing attribute) carrier_number_array (perturbopy.postproc.calc_modes.dyna_run.PumpPulse attribute) chem_pot (perturbopy.postproc.calc_modes.imsigma.Imsigma attribute) (perturbopy.postproc.calc_modes.imsigma_spin.ImsigmaSpin attribute) (perturbopy.postproc.calc_modes.trans.Trans attribute) clean_epr_folders() (in module perturbopy.test_utils.run_test.test_driver) clean_test_materials() (in module perturbopy.test_utils.run_test.test_driver) clear() (perturbopy.postproc.dbs.units_dict.UnitsDict method) close_hdf5() (in module perturbopy.io_utils.io) close_hdf5_files() (perturbopy.postproc.calc_modes.dyna_run.DynaRun method) command line option --arch --config_machine --durations --epr --epr_tags --exclude-epr_tags --exclude-tags --keep_epr --keep_perturbo --run_qe2pert --source_folder --tags --test-names -s

compute_distances() (in module perturbopy.postproc.utils.lattice) compute_trans_abs() (in module perturbopy.postproc.utils.spectra_trans_abs) conc (perturbopy.postproc.calc_modes.trans.Trans attribute) cond (perturbopy.postproc.calc_modes.trans.Trans attribute) cond_iter (perturbopy.postproc.calc_modes.trans.Trans attribute) config_machine() (in module perturbopy.conftest) conversion_factor() (in module perturbopy.postproc.utils.constants) convert_path2point() (in module perturbopy.postproc.utils.lattice) convert_point2path() (in module perturbopy.postproc.utils.lattice) convert_units() (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB method) copy() (perturbopy.postproc.dbs.units_dict.UnitsDict method) copy_folder_with_softlinks() (in module perturbopy.test_utils.run_test.env_utils) create_arg_namespace() (in module perturbopy.generate_input.generate_input) cryst2cart() (in module perturbopy.postproc.utils.lattice) custom_formatwarning() (in module perturbopy.postproc)

D

data (perturbopy.postproc.dbs.units_dict.UnitsDict attribute) define_nq_num() (in module perturbopy.test_utils.run_test.run_utils) defpot (perturbopy.postproc.calc_modes.ephmat.Ephmat attribute) (perturbopy.postproc.calc_modes.ephmat_spin.EphmatSpin attribute) delta_occs_pulse_coef() (in module perturbopy.postproc.utils.spectra_generate_pulse)

direct_bandgap() (perturbopy.postproc.calc_modes.bands.Bands method) distances() (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB method) do_tests() (in module perturbopy.tests_use) DynaIndivRun (class in perturbopy.postproc.calc_modes.dyna_indiv_run) DynaPP (class in perturbopy.postproc.calc_modes.dyna_pp) DynaRun (class in perturbopy.postproc.calc_modes.dyna_run)

E

effective_mass() (perturbopy.postproc.calc_modes.bands.Bands method) efield (perturbopy.postproc.calc_modes.dyna_indiv_run.DynaIndivRun attribute) energy_broadening (perturbopy.postproc.calc_modes.dyna_run.PumpPulse attribute) energy_conversion_factor() (in module perturbopy.postproc.utils.constants) energy_grid (perturbopy.postproc.calc_modes.dyna_pp.DynaPP attribute) energy_units (perturbopy.postproc.calc_modes.dyna_pp.DynaPP attribute) Ephmat (class in perturbopy.postproc.calc_modes.ephmat) ephmat (perturbopy.postproc.calc_modes.ephmat.Ephmat attribute) (perturbopy.postproc.calc_modes.ephmat_spin.EphmatSpin attribute) EphmatSpin (class in perturbopy.postproc.calc_modes.ephmat_spin)

equal_dict() (in module perturbopy.test_utils.compare_data.h5) (in module perturbopy.test_utils.compare_data.yaml) equal_list() (in module perturbopy.test_utils.compare_data.yaml) equal_ndarray() (in module perturbopy.test_utils.compare_data.h5) equal_scalar() (in module perturbopy.test_utils.compare_data.h5) (in module perturbopy.test_utils.compare_data.yaml) equal_values() (in module perturbopy.test_utils.compare_data.compare) (in module perturbopy.test_utils.compare_data.h5) (in module perturbopy.test_utils.compare_data.yaml) extract_steady_drift_vel() (perturbopy.postproc.calc_modes.dyna_run.DynaRun method)

F

filter_tests() (in module perturbopy.test_utils.run_test.run_utils) find() (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB method) find_point() (in module perturbopy.postproc.utils.lattice) find_prefix_and_base_units() (in module perturbopy.postproc.utils.constants) format_string() (in module perturbopy.test_utils.compare_data.h5) freq_array (perturbopy.postproc.calc_modes.spectral_cumulant.SpectralCumulant attribute) freq_step (perturbopy.postproc.calc_modes.spectral_cumulant.SpectralCumulant attribute) from_dict() (perturbopy.postproc.dbs.units_dict.UnitsDict class method) from_hdf5_yaml() (perturbopy.postproc.calc_modes.dyna_pp.DynaPP class method) (perturbopy.postproc.calc_modes.dyna_run.DynaRun class method) (perturbopy.postproc.calc_modes.spectral_cumulant.SpectralCumulant class method) from_lattice() (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB class method)

from_yaml() (perturbopy.postproc.calc_modes.bands.Bands class method) (perturbopy.postproc.calc_modes.calc_mode.CalcMode class method) (perturbopy.postproc.calc_modes.dyna_pp.DynaPP class method) (perturbopy.postproc.calc_modes.dyna_run.DynaRun class method) (perturbopy.postproc.calc_modes.ephmat.Ephmat class method) (perturbopy.postproc.calc_modes.ephmat_spin.EphmatSpin class method) (perturbopy.postproc.calc_modes.imsigma.Imsigma class method) (perturbopy.postproc.calc_modes.imsigma_spin.ImsigmaSpin class method) (perturbopy.postproc.calc_modes.phdisp.Phdisp class method) (perturbopy.postproc.calc_modes.spectral_cumulant.SpectralCumulant class method) (perturbopy.postproc.calc_modes.spins.Spins class method) (perturbopy.postproc.calc_modes.trans.Trans class method) fromkeys() (perturbopy.postproc.dbs.units_dict.UnitsDict class method)

G

gaussian() (in module perturbopy.postproc.utils.spectra_generate_pulse) gaussian_delta() (in module perturbopy.postproc.utils.spectra_trans_abs) gaussian_excitation() (in module perturbopy.postproc.utils.spectra_generate_pulse) get() (perturbopy.postproc.dbs.units_dict.UnitsDict method)

get_all_tests() (in module perturbopy.test_utils.run_test.run_utils) get_description() (in module perturbopy.generate_input.generate_input) get_size() (in module perturbopy.postproc.utils.memory) get_test_materials() (in module perturbopy.test_utils.run_test.test_driver) get_tol() (in module perturbopy.test_utils.run_test.run_utils)

H

hbar() (in module perturbopy.postproc.utils.constants)

hdf5_to_dict() (in module perturbopy.test_utils.compare_data.h5) hole (perturbopy.postproc.calc_modes.dyna_run.PumpPulse attribute)

I

Imsigma (class in perturbopy.postproc.calc_modes.imsigma) imsigma (perturbopy.postproc.calc_modes.imsigma.Imsigma attribute) (perturbopy.postproc.calc_modes.imsigma_spin.ImsigmaSpin attribute) imsigma_mode (perturbopy.postproc.calc_modes.imsigma.Imsigma attribute) (perturbopy.postproc.calc_modes.imsigma_spin.ImsigmaSpin attribute)

ImsigmaSpin (class in perturbopy.postproc.calc_modes.imsigma_spin) indirect_bandgap() (perturbopy.postproc.calc_modes.bands.Bands method) input_generation() (in module perturbopy.generate_input.generate_input) items() (perturbopy.postproc.dbs.units_dict.UnitsDict method)

K

keep_perturbo() (in module perturbopy.conftest) key_in_dict() (in module perturbopy.test_utils.run_test.run_utils) keys() (perturbopy.postproc.dbs.units_dict.UnitsDict method) kpt (perturbopy.postproc.calc_modes.bands.Bands attribute) (perturbopy.postproc.calc_modes.dyna_run.DynaRun attribute) (perturbopy.postproc.calc_modes.ephmat.Ephmat attribute) (perturbopy.postproc.calc_modes.ephmat_spin.EphmatSpin attribute) (perturbopy.postproc.calc_modes.imsigma.Imsigma attribute) (perturbopy.postproc.calc_modes.imsigma_spin.ImsigmaSpin attribute) (perturbopy.postproc.calc_modes.spins.Spins attribute)

L

labels (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB attribute) length_conversion_factor() (in module perturbopy.postproc.utils.constants)

level (perturbopy.postproc.utils.timing.Timing attribute) load_files_from_box() (in module perturbopy.test_utils.run_test.env_utils)

M

main() (in module perturbopy.tests_use) measure_runtime_and_calls() (in module perturbopy.postproc.utils.timing) mob (perturbopy.postproc.calc_modes.trans.Trans attribute) module perturbopy perturbopy.conftest perturbopy.generate_input perturbopy.generate_input.generate_input perturbopy.io_utils perturbopy.io_utils.io perturbopy.postproc perturbopy.postproc.calc_modes perturbopy.postproc.calc_modes.bands perturbopy.postproc.calc_modes.calc_mode perturbopy.postproc.calc_modes.dyna_indiv_run perturbopy.postproc.calc_modes.dyna_pp perturbopy.postproc.calc_modes.dyna_run perturbopy.postproc.calc_modes.ephmat perturbopy.postproc.calc_modes.ephmat_spin perturbopy.postproc.calc_modes.imsigma perturbopy.postproc.calc_modes.imsigma_spin perturbopy.postproc.calc_modes.phdisp perturbopy.postproc.calc_modes.spectral_cumulant perturbopy.postproc.calc_modes.spins perturbopy.postproc.calc_modes.trans perturbopy.postproc.dbs perturbopy.postproc.dbs.recip_pt_db perturbopy.postproc.dbs.units_dict perturbopy.postproc.utils perturbopy.postproc.utils.constants perturbopy.postproc.utils.lattice perturbopy.postproc.utils.memory perturbopy.postproc.utils.plot_tools perturbopy.postproc.utils.spectra_generate_pulse perturbopy.postproc.utils.spectra_plots perturbopy.postproc.utils.spectra_trans_abs perturbopy.postproc.utils.timing perturbopy.test_utils perturbopy.test_utils.compare_data perturbopy.test_utils.compare_data.compare perturbopy.test_utils.compare_data.h5 perturbopy.test_utils.compare_data.yaml perturbopy.test_utils.run_test perturbopy.test_utils.run_test.env_utils perturbopy.test_utils.run_test.run_utils perturbopy.test_utils.run_test.test_driver perturbopy.testing_code perturbopy.testing_code.test_functions perturbopy.tests_use

move_qe2pert_files() (in module perturbopy.test_utils.run_test.env_utils)

N

num_kpoints (perturbopy.postproc.calc_modes.dyna_run.PumpPulse attribute) num_runs (perturbopy.postproc.calc_modes.dyna_run.DynaRun attribute)

num_steps (perturbopy.postproc.calc_modes.dyna_indiv_run.DynaIndivRun attribute) (perturbopy.postproc.calc_modes.dyna_run.PumpPulse attribute)

O

open_hdf5() (in module perturbopy.io_utils.io)

open_yaml() (in module perturbopy.io_utils.io) optional_params (perturbopy.postproc.calc_modes.dyna_run.PumpPulse attribute)

P

path (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB attribute) path2point() (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB method) path_units (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB attribute) perturbo_scratch_dir_config() (in module perturbopy.test_utils.run_test.env_utils) perturbopy module perturbopy.conftest module perturbopy.generate_input module perturbopy.generate_input.generate_input module perturbopy.io_utils module perturbopy.io_utils.io module perturbopy.postproc module perturbopy.postproc.calc_modes module perturbopy.postproc.calc_modes.bands module perturbopy.postproc.calc_modes.calc_mode module perturbopy.postproc.calc_modes.dyna_indiv_run module perturbopy.postproc.calc_modes.dyna_pp module perturbopy.postproc.calc_modes.dyna_run module perturbopy.postproc.calc_modes.ephmat module perturbopy.postproc.calc_modes.ephmat_spin module perturbopy.postproc.calc_modes.imsigma module perturbopy.postproc.calc_modes.imsigma_spin module perturbopy.postproc.calc_modes.phdisp module perturbopy.postproc.calc_modes.spectral_cumulant module perturbopy.postproc.calc_modes.spins module perturbopy.postproc.calc_modes.trans module perturbopy.postproc.dbs module perturbopy.postproc.dbs.recip_pt_db module perturbopy.postproc.dbs.units_dict module perturbopy.postproc.utils module perturbopy.postproc.utils.constants module perturbopy.postproc.utils.lattice module perturbopy.postproc.utils.memory module perturbopy.postproc.utils.plot_tools module perturbopy.postproc.utils.spectra_generate_pulse module

perturbopy.postproc.utils.spectra_plots module perturbopy.postproc.utils.spectra_trans_abs module perturbopy.postproc.utils.timing module perturbopy.test_utils module perturbopy.test_utils.compare_data module perturbopy.test_utils.compare_data.compare module perturbopy.test_utils.compare_data.h5 module perturbopy.test_utils.compare_data.yaml module perturbopy.test_utils.run_test module perturbopy.test_utils.run_test.env_utils module perturbopy.test_utils.run_test.run_utils module perturbopy.test_utils.run_test.test_driver module perturbopy.testing_code module perturbopy.testing_code.test_functions module perturbopy.tests_use module ph_collection() (in module perturbopy.test_utils.run_test.run_utils) Phdisp (class in perturbopy.postproc.calc_modes.phdisp) phdisp (perturbopy.postproc.calc_modes.ephmat.Ephmat attribute) (perturbopy.postproc.calc_modes.ephmat_spin.EphmatSpin attribute) (perturbopy.postproc.calc_modes.phdisp.Phdisp attribute) plot_Aw() (perturbopy.postproc.calc_modes.spectral_cumulant.SpectralCumulant method) plot_bands() (perturbopy.postproc.calc_modes.bands.Bands method) plot_defpot() (perturbopy.postproc.calc_modes.ephmat.Ephmat method) (perturbopy.postproc.calc_modes.ephmat_spin.EphmatSpin method) plot_dispersion() (in module perturbopy.postproc.utils.plot_tools) plot_ephmat() (perturbopy.postproc.calc_modes.ephmat.Ephmat method) (perturbopy.postproc.calc_modes.ephmat_spin.EphmatSpin method) plot_occ_ampl() (in module perturbopy.postproc.utils.spectra_plots) plot_phdisp() (perturbopy.postproc.calc_modes.ephmat.Ephmat method) (perturbopy.postproc.calc_modes.ephmat_spin.EphmatSpin method) (perturbopy.postproc.calc_modes.phdisp.Phdisp method) plot_recip_pt_labels() (in module perturbopy.postproc.utils.plot_tools) plot_spins() (perturbopy.postproc.calc_modes.spins.Spins method) plot_trans_abs_map() (in module perturbopy.postproc.utils.spectra_plots) plot_vals_on_bands() (in module perturbopy.postproc.utils.plot_tools) point2path() (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB method) points (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB attribute) points_cart (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB attribute) points_cryst (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB attribute) pop() (perturbopy.postproc.dbs.units_dict.UnitsDict method) popitem() (perturbopy.postproc.dbs.units_dict.UnitsDict method) popu (perturbopy.postproc.calc_modes.dyna_pp.DynaPP attribute) prefix_exp() (in module perturbopy.postproc.utils.constants) preliminary_commands() (in module perturbopy.test_utils.run_test.test_driver) print_test_info() (in module perturbopy.test_utils.run_test.run_utils) pump_energy (perturbopy.postproc.calc_modes.dyna_run.PumpPulse attribute) PumpPulse (class in perturbopy.postproc.calc_modes.dyna_run) pytest_addoption() (in module perturbopy.conftest) pytest_generate_tests() (in module perturbopy.conftest) pytest_terminal_summary() (in module perturbopy.conftest)

Q

qpt (perturbopy.postproc.calc_modes.ephmat.Ephmat attribute) (perturbopy.postproc.calc_modes.ephmat_spin.EphmatSpin attribute) (perturbopy.postproc.calc_modes.phdisp.Phdisp attribute)

R

read_test_tags() (in module perturbopy.test_utils.run_test.run_utils) RecipPtDB (class in perturbopy.postproc.dbs.recip_pt_db) remove_labels() (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB method) reshape_points() (in module perturbopy.postproc.utils.lattice)

run_epr_calculation() (in module perturbopy.test_utils.run_test.test_driver) run_from_config_machine() (in module perturbopy.test_utils.run_test.env_utils) run_perturbo() (in module perturbopy.test_utils.run_test.test_driver) run_qe2pert() (in module perturbopy.conftest) (in module perturbopy.test_utils.run_test.test_driver)

S

save_dict_to_hdf5() (in module perturbopy.test_utils.compare_data.h5) scale_path() (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB method) seebeck (perturbopy.postproc.calc_modes.trans.Trans attribute) set_default() (in module perturbopy.generate_input.generate_input) set_energy_window() (in module perturbopy.postproc.utils.plot_tools) setdefault() (perturbopy.postproc.dbs.units_dict.UnitsDict method) setup_default_tol() (in module perturbopy.test_utils.run_test.run_utils) setup_pump_pulse() (in module perturbopy.postproc.utils.spectra_generate_pulse) sigma_from_fwhm() (in module perturbopy.postproc.utils.spectra_generate_pulse)

snap_t (perturbopy.postproc.calc_modes.dyna_indiv_run.DynaIndivRun attribute) softlink_epr_files() (in module perturbopy.test_utils.run_test.env_utils) sort() (perturbopy.postproc.utils.timing.TimingGroup method) source_folder() (in module perturbopy.conftest) SpectralCumulant (class in perturbopy.postproc.calc_modes.spectral_cumulant) Spins (class in perturbopy.postproc.calc_modes.spins) spins (perturbopy.postproc.calc_modes.spins.Spins attribute) standardize_units_name() (in module perturbopy.postproc.utils.constants) start() (perturbopy.postproc.utils.timing.Timing method) stop() (perturbopy.postproc.utils.timing.Timing method)

T

t_delta (perturbopy.postproc.utils.timing.Timing attribute) t_end (perturbopy.postproc.utils.timing.Timing attribute) t_start (perturbopy.postproc.utils.timing.Timing attribute) tag (perturbopy.postproc.utils.timing.Timing attribute) temp_array (perturbopy.postproc.calc_modes.spectral_cumulant.SpectralCumulant attribute) temper (perturbopy.postproc.calc_modes.imsigma.Imsigma attribute) (perturbopy.postproc.calc_modes.imsigma_spin.ImsigmaSpin attribute) (perturbopy.postproc.calc_modes.trans.Trans attribute) test_name() (in module perturbopy.conftest) test_perturbo() (in module perturbopy.testing_code.test_functions) test_perturbo_for_qe2pert() (in module perturbopy.testing_code.test_functions)

test_qe2pert() (in module perturbopy.testing_code.test_functions) thermal_cond (perturbopy.postproc.calc_modes.trans.Trans attribute) time_step (perturbopy.postproc.calc_modes.dyna_indiv_run.DynaIndivRun attribute) (perturbopy.postproc.calc_modes.dyna_run.PumpPulse attribute) time_units (perturbopy.postproc.calc_modes.dyna_pp.DynaPP attribute) times (perturbopy.postproc.calc_modes.dyna_pp.DynaPP attribute) Timing (class in perturbopy.postproc.utils.timing) TimingGroup (class in perturbopy.postproc.utils.timing) timings (perturbopy.postproc.utils.timing.TimingGroup attribute) to_dict() (perturbopy.postproc.utils.timing.TimingGroup method) total_runtime (perturbopy.postproc.utils.timing.Timing attribute) Trans (class in perturbopy.postproc.calc_modes.trans)

U

units (perturbopy.postproc.dbs.recip_pt_db.RecipPtDB attribute) (perturbopy.postproc.dbs.units_dict.UnitsDict attribute)

UnitsDict (class in perturbopy.postproc.dbs.units_dict) update() (perturbopy.postproc.dbs.units_dict.UnitsDict method) update_scatter() (in module perturbopy.postproc.utils.spectra_plots)

V

values() (perturbopy.postproc.dbs.units_dict.UnitsDict method)

W

write_parameter_to_input() (in module perturbopy.generate_input.generate_input)