Index

_

_entropies_fit_to_db (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) _harmonic_phonon (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute)

_heat_capacities_fit_to_db (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) _helmholtz_energies_fit_to_db (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

A

add_experiments() (dfttk.configuration.Configuration method) add_metadata() (dfttk.configuration.Configuration method) analyze_encut_conv() (dfttk.configuration.Configuration method)

analyze_kpoints_conv() (dfttk.configuration.Configuration method) assign_colors_to_configs() (in module dfttk.eos.fit) assign_marker_symbols_to_configs() (in module dfttk.eos.fit)

B

base_set() (in module dfttk.vasp_input) BM4() (in module dfttk.eos.functions) BM4_derivative() (in module dfttk.eos.functions) BM4_derivative2() (in module dfttk.eos.functions) BM4_eos_constants() (in module dfttk.eos.functions) BM4_eos_parameters() (in module dfttk.eos.functions)

BM4_equation() (in module dfttk.eos.functions) BM5() (in module dfttk.eos.functions) BM5_derivative() (in module dfttk.eos.functions) BM5_derivative2() (in module dfttk.eos.functions) BM5_eos_constants() (in module dfttk.eos.functions) BM5_eos_parameters() (in module dfttk.eos.functions) BM5_equation() (in module dfttk.eos.functions)

C

calculate_chemical_potential() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method) calculate_debye_integral_n3() (dfttk.debye.DebyeGruneisen static method) calculate_debye_temperatures() (dfttk.debye.DebyeGruneisen static method) calculate_encut_conv() (in module dfttk.aggregate_extraction) calculate_entropies() (dfttk.debye.DebyeGruneisen method) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method) calculate_gruneisen_parameter() (dfttk.debye.DebyeGruneisen static method) calculate_harmonic() (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon method) calculate_heat_capacities() (dfttk.debye.DebyeGruneisen method) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method)

calculate_helmholtz_energies() (dfttk.debye.DebyeGruneisen method) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic static method) calculate_internal_energies() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method) calculate_kpoint_conv() (in module dfttk.aggregate_extraction) calculate_num_electrons() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic static method) charge_density_difference() (in module dfttk.workflows) Configuration (class in dfttk.configuration) conv_set() (in module dfttk.vasp_input) custodian_errors_location() (in module dfttk.workflows)

D

DebyeGruneisen (class in dfttk.debye) determine_magnetic_ordering() (in module dfttk.magnetism) dfttk.aggregate_extraction module dfttk.configuration module dfttk.data_extraction module dfttk.debye module dfttk.eos module dfttk.eos.ev_curve_data module dfttk.eos.fit module dfttk.eos.functions module

dfttk.magnetism module dfttk.phonon module dfttk.phonon.harmonic_phonon_yphon module dfttk.phonon.yphon_phonon_data module dfttk.plotly_format module dfttk.quasi_harmonic module dfttk.thermal_electronic module dfttk.vasp_input module dfttk.workflows module dos_list (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute)

E

elec_dos_parallel() (in module dfttk.workflows) encut_conv_test() (in module dfttk.workflows) energies_list (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) entropies (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) entropies_fit (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) entropies_poly_coeffs (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

EOSFitter (class in dfttk.eos.fit) ev_curve_series() (in module dfttk.workflows) ev_curve_set() (in module dfttk.vasp_input) ev_curve_settings() (dfttk.configuration.Configuration method) EvCurveData (class in dfttk.eos.ev_curve_data) extract_atomic_masses() (in module dfttk.data_extraction) extract_average_mass() (in module dfttk.data_extraction) extract_configuration_data() (in module dfttk.aggregate_extraction) extract_convergence_data() (in module dfttk.aggregate_extraction) extract_mag_data() (in module dfttk.data_extraction) extract_tot_mag_data() (in module dfttk.data_extraction)

F

fermi_dirac_distribution() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic static method) fit() (dfttk.eos.fit.EOSFitter method) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method)

fit_electron_dos() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic static method) fit_energy_volume_data() (dfttk.eos.ev_curve_data.EvCurveData method) fit_harmonic() (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon method)

G

generate_phonon_dos() (dfttk.configuration.Configuration method) get_energy_volume_data() (dfttk.eos.ev_curve_data.EvCurveData method) get_harmonic_data() (dfttk.phonon.yphon_phonon_data.YphonPhononData method) get_magnetic_structure() (in module dfttk.magnetism)

get_thermal_electronic_data() (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData method) get_vasp_data() (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData method) get_vasp_input() (dfttk.eos.ev_curve_data.EvCurveData method) (dfttk.phonon.yphon_phonon_data.YphonPhononData method)

H

HarmonicPhononYphon (class in dfttk.phonon.harmonic_phonon_yphon) heat_capacities (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) heat_capacities_fit (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) heat_capacities_poly_coeffs (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

helmholtz_energies (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) helmholtz_energies_fit (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) helmholtz_energies_poly_coeffs (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

I

incars (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

internal_energies (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

K

kpoints (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

kpoints_conv_test() (in module dfttk.workflows)

L

load_dos() (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon method) LOG4() (in module dfttk.eos.functions) LOG4_derivative() (in module dfttk.eos.functions) LOG4_derivative2() (in module dfttk.eos.functions) LOG4_eos_constants() (in module dfttk.eos.functions) LOG4_eos_parameters() (in module dfttk.eos.functions)

LOG4_equation() (in module dfttk.eos.functions) LOG5() (in module dfttk.eos.functions) LOG5_derivative() (in module dfttk.eos.functions) LOG5_derivative2() (in module dfttk.eos.functions) LOG5_eos_constants() (in module dfttk.eos.functions) LOG5_eos_parameters() (in module dfttk.eos.functions) LOG5_equation() (in module dfttk.eos.functions)

M

mBM4() (in module dfttk.eos.functions) mBM4_derivative() (in module dfttk.eos.functions) mBM4_derivative2() (in module dfttk.eos.functions) mBM4_eos_constants() (in module dfttk.eos.functions) mBM4_eos_parameters() (in module dfttk.eos.functions) mBM4_equation() (in module dfttk.eos.functions) mBM5() (in module dfttk.eos.functions) mBM5_derivative() (in module dfttk.eos.functions) mBM5_derivative2() (in module dfttk.eos.functions) mBM5_eos_constants() (in module dfttk.eos.functions) mBM5_eos_parameters() (in module dfttk.eos.functions) mBM5_equation() (in module dfttk.eos.functions) merge_custodian_json_files() (in module dfttk.workflows) MetaData (class in dfttk.configuration) module dfttk.aggregate_extraction dfttk.configuration dfttk.data_extraction dfttk.debye dfttk.eos dfttk.eos.ev_curve_data dfttk.eos.fit dfttk.eos.functions dfttk.magnetism dfttk.phonon dfttk.phonon.harmonic_phonon_yphon dfttk.phonon.yphon_phonon_data dfttk.plotly_format dfttk.quasi_harmonic dfttk.thermal_electronic dfttk.vasp_input dfttk.workflows

morse() (in module dfttk.eos.functions) morse_derivative() (in module dfttk.eos.functions) morse_equation() (in module dfttk.eos.functions) move_folders() (in module dfttk.workflows) murnaghan() (in module dfttk.eos.functions) murnaghan_derivative() (in module dfttk.eos.functions) murnaghan_equation() (in module dfttk.eos.functions)

N

nelect (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) NELM_reached() (in module dfttk.workflows) number_of_atoms (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

P

pad_arrays() (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon static method) path (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) phonon_dos (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) phonon_structures (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) phonons_parallel() (in module dfttk.workflows) phonons_settings() (dfttk.configuration.Configuration method) plot() (dfttk.eos.ev_curve_data.EvCurveData method) (dfttk.eos.fit.EOSFitter method) (dfttk.quasi_harmonic.QuasiHarmonic method) plot_dos() (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon method) plot_encut_conv() (in module dfttk.aggregate_extraction) plot_entropy_integral() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic static method) plot_fermi_dirac_distribution() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic static method) plot_fit_harmonic() (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon method) plot_format() (in module dfttk.aggregate_extraction) (in module dfttk.plotly_format) plot_harmonic() (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon method) (dfttk.phonon.yphon_phonon_data.YphonPhononData method) plot_heat_capacity_integral() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic static method) plot_internal_energy_integral() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic static method)

plot_kpoint_conv() (in module dfttk.aggregate_extraction) plot_multiple_dos() (dfttk.phonon.yphon_phonon_data.YphonPhononData method) plot_multiple_ev() (in module dfttk.configuration) plot_scaled_dos() (dfttk.phonon.yphon_phonon_data.YphonPhononData method) plot_total_dos() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData method) plot_vt() (dfttk.debye.DebyeGruneisen method) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData method) potcar (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) process() (dfttk.debye.DebyeGruneisen method) (dfttk.quasi_harmonic.QuasiHarmonic method) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method) process_debye() (dfttk.configuration.Configuration method) process_error_folders() (in module dfttk.workflows) process_ev_curve() (dfttk.configuration.Configuration method) process_phonon_dos() (dfttk.phonon.yphon_phonon_data.YphonPhononData method) process_phonon_dos_YPHON() (in module dfttk.workflows) process_phonons() (dfttk.configuration.Configuration method) process_qha() (dfttk.configuration.Configuration method) process_thermal_electronic() (dfttk.configuration.Configuration method)

Q

QuasiHarmonic (class in dfttk.quasi_harmonic)

R

read_total_electron_dos() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method) rename_error_folders() (in module dfttk.workflows) run() (dfttk.workflows.SingleJobWorkflow method) run_conv_test() (dfttk.configuration.Configuration method) run_elec_dos() (in module dfttk.workflows)

run_ev_curve() (dfttk.configuration.Configuration method) run_phonons() (dfttk.configuration.Configuration method) (in module dfttk.workflows) run_thermal_electronic() (dfttk.configuration.Configuration method) run_volume_relax() (dfttk.configuration.Configuration method)

S

scale_dos() (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon method) scaled_phonon_dos (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute)

set_total_electron_dos() (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic method) SingleJobWorkflow (class in dfttk.workflows) structures (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

T

temperatures (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) thermal_electronic_settings() (dfttk.configuration.Configuration method)

ThermalElectronic (class in dfttk.thermal_electronic.thermal_electronic) ThermalElectronicData (class in dfttk.thermal_electronic.thermal_electronic_data) three_step_relaxation() (in module dfttk.workflows) to_mongodb() (dfttk.configuration.Configuration method)

V

vinet() (in module dfttk.eos.functions) vinet_derivative() (in module dfttk.eos.functions) vinet_equation() (in module dfttk.eos.functions) volume_relax_set() (in module dfttk.vasp_input) volumes (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute) (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute)

volumes_fit (dfttk.phonon.yphon_phonon_data.YphonPhononData attribute) (dfttk.thermal_electronic.thermal_electronic.ThermalElectronic attribute) (dfttk.thermal_electronic.thermal_electronic_data.ThermalElectronicData attribute) volumes_per_atom (dfttk.phonon.harmonic_phonon_yphon.HarmonicPhononYphon attribute)

W

write_run_dfttk() (dfttk.workflows.SingleJobWorkflow method)

Y

YphonPhononData (class in dfttk.phonon.yphon_phonon_data)