Index

A

a3_to_b3() (in module qha.unit_conversion) adiabatic_bulk_modulus() (in module qha.thermodynamics) aligned_free_energies_for_each_configuration() (qha.multi_configurations.different_phonon_dos.PartitionFunction property)

aligned_static_energies_for_each_configuration() (qha.multi_configurations.same_phonon_dos.FreeEnergy property) apply_finite_strain_fitting() (in module qha.fitting) approach_to_best_ratio() (qha.grid_interpolation.FinerGrid method) arange() (in module qha.tools)

B

b3_to_a3() (in module qha.unit_conversion)

bulk_modulus_derivative() (in module qha.thermodynamics)

C

calculate_eulerian_strain() (in module qha.grid_interpolation) calibrate_energy_on_reference() (in module qha.tools)

cm_inverse_to_eh() (in module qha.unit_conversion) cm_inverse_to_ev() (in module qha.unit_conversion)

E

eh_to_cm_inverse() (in module qha.unit_conversion) eh_to_ev() (in module qha.unit_conversion) eh_to_hz() (in module qha.unit_conversion) eh_to_j() (in module qha.unit_conversion) eh_to_k() (in module qha.unit_conversion) eh_to_m_inverse() (in module qha.unit_conversion) entropy() (in module qha.thermodynamics)

ev_a3_to_gpa() (in module qha.unit_conversion) ev_b3_to_gpa() (in module qha.unit_conversion) ev_to_cm_inverse() (in module qha.unit_conversion) ev_to_eh() (in module qha.unit_conversion) ev_to_j() (in module qha.unit_conversion) ev_to_k() (in module qha.unit_conversion) ev_to_m_inverse() (in module qha.unit_conversion) ev_to_ry() (in module qha.unit_conversion)

F

find_nearest (in module qha.tools) FinerGrid (class in qha.grid_interpolation) free_energy (in module qha.single_configuration)

FreeEnergy (class in qha.multi_configurations.same_phonon_dos) from_eulerian_strain() (in module qha.grid_interpolation) from_yaml() (in module qha.settings) FromQEOutput (class in qha.basic_io.input_maker)

G

get_free_energies() (qha.multi_configurations.different_phonon_dos.PartitionFunction method) (qha.multi_configurations.same_phonon_dos.FreeEnergy method) (qha.multi_configurations.same_phonon_dos.PartitionFunction method) gpa_to_ev_a3() (in module qha.unit_conversion)

gpa_to_ev_b3() (in module qha.unit_conversion) gpa_to_ha_b3() (in module qha.unit_conversion) gpa_to_megabar() (in module qha.unit_conversion) gpa_to_ry_b3() (in module qha.unit_conversion) gruneisen_parameter() (in module qha.thermodynamics)

H

ha_b3_to_gpa() (in module qha.unit_conversion) ha_b_to_ev_a() (in module qha.unit_conversion) harmonic_part() (qha.multi_configurations.same_phonon_dos.FreeEnergy property)

ho_free_energy() (in module qha.statmech) HOFreeEnergySampler (class in qha.single_configuration) hz_to_eh() (in module qha.unit_conversion)

I

in_volumes() (qha.grid_interpolation.VolumeExpander property) interpolate_volumes() (qha.grid_interpolation.VolumeExpander method) is_monotonic_decreasing() (in module qha.tools)

is_monotonic_increasing() (in module qha.tools) isobaric_heat_capacity() (in module qha.thermodynamics) isothermal_bulk_modulus() (in module qha.thermodynamics)

J

j_to_eh() (in module qha.unit_conversion)

j_to_ev() (in module qha.unit_conversion) j_to_ry() (in module qha.unit_conversion)

K

k_to_eh() (in module qha.unit_conversion)

k_to_ev() (in module qha.unit_conversion)

L

lagrange3() (in module qha.tools)

lagrange4() (in module qha.tools) log_subsystem_partition_function() (in module qha.statmech)

M

m_inverse_to_eh() (in module qha.unit_conversion)

m_inverse_to_ev() (in module qha.unit_conversion) megabar_to_gpa() (in module qha.unit_conversion)

O

on_all_volumes() (qha.single_configuration.HOFreeEnergySampler property) on_band() (qha.single_configuration.HOFreeEnergySampler method) on_q_point() (qha.single_configuration.HOFreeEnergySampler method)

on_volume() (qha.single_configuration.HOFreeEnergySampler method) out_volumes() (qha.grid_interpolation.VolumeExpander property) out_volumes_num() (qha.grid_interpolation.VolumeExpander property)

P

partition_functions_for_all_configurations() (qha.multi_configurations.different_phonon_dos.PartitionFunction property) partition_functions_for_each_configuration() (qha.multi_configurations.different_phonon_dos.PartitionFunction property) PartitionFunction (class in qha.multi_configurations.different_phonon_dos) (class in qha.multi_configurations.same_phonon_dos)

polynomial_least_square_fitting() (in module qha.fitting) pressure() (in module qha.thermodynamics)

Q

qha (module), [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12] qha.basic_io (module) qha.basic_io.input_maker (module) qha.basic_io.read_input (module) qha.fitting (module) qha.grid_interpolation (module) qha.multi_configurations (module), [1] qha.multi_configurations.different_phonon_dos (module)

qha.multi_configurations.same_phonon_dos (module) qha.settings (module) qha.single_configuration (module) qha.statmech (module) qha.thermodynamics (module) qha.tools (module) qha.unit_conversion (module) qha.v2p (module)

R

ratio() (qha.grid_interpolation.VolumeExpander property) read_file_list() (qha.basic_io.input_maker.FromQEOutput method) read_frequency_file() (qha.basic_io.input_maker.FromQEOutput static method) read_frequency_files() (qha.basic_io.input_maker.FromQEOutput method) read_input() (in module qha.basic_io.read_input) read_q_points() (qha.basic_io.input_maker.FromQEOutput method) read_static() (qha.basic_io.input_maker.FromQEOutput method)

refine_grid() (qha.grid_interpolation.FinerGrid method) ry_b3_to_gpa() (in module qha.unit_conversion) ry_b_to_ev_a() (in module qha.unit_conversion) ry_to_ev() (in module qha.unit_conversion) ry_to_j() (in module qha.unit_conversion) ry_to_j_mol() (in module qha.unit_conversion) ry_to_kj_mol() (in module qha.unit_conversion)

S

Settings (class in qha.settings) static_part() (qha.multi_configurations.same_phonon_dos.FreeEnergy property)

strains() (qha.grid_interpolation.VolumeExpander property) subsystem_partition_function() (in module qha.statmech)

T

thermal_expansion_coefficient() (in module qha.thermodynamics) thermodynamic_potentials() (in module qha.thermodynamics)

to_yaml_file() (qha.settings.Settings method) total() (qha.multi_configurations.same_phonon_dos.FreeEnergy property) (qha.multi_configurations.same_phonon_dos.PartitionFunction property)

U

unaligned_free_energies_for_each_configuration() (qha.multi_configurations.different_phonon_dos.PartitionFunction property)

V

v2p() (in module qha.v2p) volume() (in module qha.thermodynamics)

VolumeExpander (class in qha.grid_interpolation) volumetric_heat_capacity() (in module qha.thermodynamics)

W

write_to_file() (qha.basic_io.input_maker.FromQEOutput method)