Index

_

__init__() (atomistics.shared.output.EquilibriumBulkModul method) (atomistics.shared.output.EquilibriumBulkModulDerivative method) (atomistics.shared.output.EquilibriumEnergy method) (atomistics.shared.output.EquilibriumVolume method) (atomistics.shared.output.Output method) (atomistics.shared.output.OutputElastic method) (atomistics.shared.output.OutputEnergyVolumeCurve method) (atomistics.shared.output.OutputMolecularDynamics method) (atomistics.shared.output.OutputPhonons method) (atomistics.shared.output.OutputStatic method) (atomistics.shared.output.OutputThermalExpansion method) (atomistics.shared.output.OutputThermodynamic method) (atomistics.shared.thermal_expansion.ThermalExpansionProperties method) (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) (atomistics.workflows.elastic.workflow.ElasticMatrixWorkflow method) (atomistics.workflows.evcurve.debye.DebyeModel method) (atomistics.workflows.evcurve.debye.DebyeThermalProperties method) (atomistics.workflows.evcurve.fit.EnergyVolumeFit method) (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method) (atomistics.workflows.evcurve.thermo.ThermoBulk method) (atomistics.workflows.evcurve.workflow.EnergyVolumeCurveWorkflow method) (atomistics.workflows.interface.Workflow method) (atomistics.workflows.langevin.LangevinWorkflow method) (atomistics.workflows.phonons.helper.PhonopyProperties method) (atomistics.workflows.phonons.helper.PhonopyThermalProperties method) (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties method) (atomistics.workflows.quasiharmonic.QuasiHarmonicWorkflow method)

A

analyse_structures() (atomistics.workflows.elastic.workflow.ElasticMatrixWorkflow method) (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) analyse_structures_helper() (in module atomistics.workflows.elastic.helper) (in module atomistics.workflows.evcurve.helper) (in module atomistics.workflows.phonons.helper) (in module atomistics.workflows.quasiharmonic) apply_strain() (in module atomistics.workflows.evcurve.helper) ase_to_spglib() (in module atomistics.workflows.elastic.symmetry) atomistics module atomistics.shared module atomistics.shared.output module atomistics.shared.thermal_expansion module atomistics.shared.tqdm_iterator module atomistics.workflows module atomistics.workflows.elastic module atomistics.workflows.elastic.elastic_moduli module atomistics.workflows.elastic.helper module atomistics.workflows.elastic.symmetry module atomistics.workflows.elastic.workflow module

atomistics.workflows.evcurve module atomistics.workflows.evcurve.debye module atomistics.workflows.evcurve.fit module atomistics.workflows.evcurve.helper module atomistics.workflows.evcurve.thermo module atomistics.workflows.evcurve.workflow module atomistics.workflows.interface module atomistics.workflows.langevin module atomistics.workflows.molecular_dynamics module atomistics.workflows.phonons module atomistics.workflows.phonons.helper module atomistics.workflows.phonons.units module atomistics.workflows.phonons.workflow module atomistics.workflows.quasiharmonic module atomistics.workflows.structure_optimization module

B

birch() (atomistics.workflows.evcurve.fit.EnergyVolumeFit static method) (in module atomistics.workflows.evcurve.fit)

birchmurnaghan_energy() (atomistics.workflows.evcurve.fit.EnergyVolumeFit static method) (in module atomistics.workflows.evcurve.fit)

C

calc_molecular_dynamics_thermal_expansion() (in module atomistics.workflows.molecular_dynamics) contour_entropy() (atomistics.workflows.evcurve.thermo.ThermoBulk method)

contour_pressure() (atomistics.workflows.evcurve.thermo.ThermoBulk method) convert_to_acceleration() (in module atomistics.workflows.langevin) copy() (atomistics.workflows.evcurve.thermo.ThermoBulk method)

D

debye_function() (in module atomistics.workflows.evcurve.debye) debye_integral() (in module atomistics.workflows.evcurve.debye)

DebyeModel (class in atomistics.workflows.evcurve.debye) DebyeThermalProperties (class in atomistics.workflows.evcurve.debye) dynamical_matrix_at_q() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method)

E

ElasticMatrixWorkflow (class in atomistics.workflows.elastic.workflow) ElasticProperties (class in atomistics.workflows.elastic.elastic_moduli) energies (atomistics.workflows.evcurve.thermo.ThermoBulk property) EnergyVolumeCurveProperties (class in atomistics.workflows.evcurve.helper) EnergyVolumeCurveWorkflow (class in atomistics.workflows.evcurve.workflow)

EnergyVolumeFit (class in atomistics.workflows.evcurve.fit) entropy (atomistics.workflows.evcurve.thermo.ThermoBulk property) EquilibriumBulkModul (class in atomistics.shared.output) EquilibriumBulkModulDerivative (class in atomistics.shared.output) EquilibriumEnergy (class in atomistics.shared.output) EquilibriumVolume (class in atomistics.shared.output)

F

find_symmetry_group_number() (in module atomistics.workflows.elastic.symmetry) fit_eos_general() (atomistics.workflows.evcurve.fit.EnergyVolumeFit method) fit_equation_of_state() (in module atomistics.workflows.evcurve.fit) fit_ev_curve() (in module atomistics.workflows.evcurve.helper) fit_ev_curve_internal() (in module atomistics.workflows.evcurve.helper)

fit_leastsq() (in module atomistics.workflows.evcurve.fit) fit_leastsq_eos() (in module atomistics.workflows.evcurve.fit) fit_polynomial() (atomistics.workflows.evcurve.fit.EnergyVolumeFit method) (in module atomistics.workflows.evcurve.fit) fitfunction() (in module atomistics.workflows.evcurve.fit)

G

generate_structures() (atomistics.workflows.elastic.workflow.ElasticMatrixWorkflow method) (atomistics.workflows.evcurve.workflow.EnergyVolumeCurveWorkflow method) (atomistics.workflows.langevin.LangevinWorkflow method) (atomistics.workflows.quasiharmonic.QuasiHarmonicWorkflow method) generate_structures_helper() (in module atomistics.workflows.elastic.helper) (in module atomistics.workflows.evcurve.helper) (in module atomistics.workflows.phonons.helper) (in module atomistics.workflows.quasiharmonic) get_AVR() (in module atomistics.workflows.elastic.elastic_moduli) get_band_structure() (in module atomistics.workflows.phonons.helper) get_bulkmodul_hill() (in module atomistics.workflows.elastic.elastic_moduli) get_bulkmodul_reuss() (in module atomistics.workflows.elastic.elastic_moduli) get_bulkmodul_voigt() (in module atomistics.workflows.elastic.elastic_moduli) get_C_from_A2() (in module atomistics.workflows.elastic.symmetry) get_debye_model() (in module atomistics.workflows.evcurve.debye) get_dynamical_matrix() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) get_elastic_matrix_eigval() (in module atomistics.workflows.elastic.elastic_moduli) get_elastic_matrix_inverse() (in module atomistics.workflows.elastic.elastic_moduli) get_energy_lst() (in module atomistics.workflows.evcurve.helper) get_energy_volume_curve_fit() (in module atomistics.workflows.evcurve.fit) get_entropy_p() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_entropy_v() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_error() (in module atomistics.workflows.evcurve.fit) get_first_half_step() (in module atomistics.workflows.langevin) get_free_energy() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_free_energy_classical() (in module atomistics.workflows.quasiharmonic)

get_free_energy_p() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_hesse_matrix() (in module atomistics.workflows.phonons.helper) get_initial_velocities() (in module atomistics.workflows.langevin) get_LAG_Strain_List() (in module atomistics.workflows.elastic.symmetry) get_minimum_energy_path() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_poissonsratio_hill() (in module atomistics.workflows.elastic.elastic_moduli) get_poissonsratio_reuss() (in module atomistics.workflows.elastic.elastic_moduli) get_poissonsratio_voigt() (in module atomistics.workflows.elastic.elastic_moduli) get_shearmodul_hill() (in module atomistics.workflows.elastic.elastic_moduli) get_shearmodul_reuss() (in module atomistics.workflows.elastic.elastic_moduli) get_shearmodul_voigt() (in module atomistics.workflows.elastic.elastic_moduli) get_strains() (in module atomistics.workflows.evcurve.helper) get_supercell_matrix() (in module atomistics.workflows.phonons.helper) get_symmetry_family_from_SGN() (in module atomistics.workflows.elastic.symmetry) get_thermal_expansion_output() (in module atomistics.shared.thermal_expansion) get_thermal_properties() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (atomistics.workflows.quasiharmonic.QuasiHarmonicWorkflow method) (in module atomistics.workflows.evcurve.debye) (in module atomistics.workflows.phonons.helper) (in module atomistics.workflows.quasiharmonic) get_thermo_bulk_model() (in module atomistics.workflows.evcurve.thermo) get_tqdm_iterator() (in module atomistics.shared.tqdm_iterator) get_volume_lst() (in module atomistics.workflows.evcurve.helper) get_youngsmodul_hill() (in module atomistics.workflows.elastic.elastic_moduli) get_youngsmodul_reuss() (in module atomistics.workflows.elastic.elastic_moduli) get_youngsmodul_voigt() (in module atomistics.workflows.elastic.elastic_moduli)

I

interpolate_energy() (atomistics.workflows.evcurve.fit.EnergyVolumeFit method) (in module atomistics.workflows.evcurve.fit)

interpolate_volume() (atomistics.workflows.evcurve.thermo.ThermoBulk method)

L

langevin_delta_v() (in module atomistics.workflows.langevin)

LangevinWorkflow (class in atomistics.workflows.langevin)

M

meshgrid() (atomistics.workflows.evcurve.thermo.ThermoBulk method) module atomistics atomistics.shared atomistics.shared.output atomistics.shared.thermal_expansion atomistics.shared.tqdm_iterator atomistics.workflows atomistics.workflows.elastic atomistics.workflows.elastic.elastic_moduli atomistics.workflows.elastic.helper atomistics.workflows.elastic.symmetry atomistics.workflows.elastic.workflow atomistics.workflows.evcurve atomistics.workflows.evcurve.debye atomistics.workflows.evcurve.fit atomistics.workflows.evcurve.helper atomistics.workflows.evcurve.thermo atomistics.workflows.evcurve.workflow atomistics.workflows.interface atomistics.workflows.langevin atomistics.workflows.molecular_dynamics atomistics.workflows.phonons atomistics.workflows.phonons.helper atomistics.workflows.phonons.units atomistics.workflows.phonons.workflow atomistics.workflows.quasiharmonic atomistics.workflows.structure_optimization

murnaghan() (atomistics.workflows.evcurve.fit.EnergyVolumeFit static method) (in module atomistics.workflows.evcurve.fit)

N

num_atoms (atomistics.workflows.evcurve.thermo.ThermoBulk property)

O

optimize_positions() (in module atomistics.workflows.structure_optimization) optimize_positions_and_volume() (in module atomistics.workflows.structure_optimization) Output (class in atomistics.shared.output) OutputElastic (class in atomistics.shared.output) OutputEnergyVolumeCurve (class in atomistics.shared.output)

OutputMolecularDynamics (class in atomistics.shared.output) OutputPhonons (class in atomistics.shared.output) OutputStatic (class in atomistics.shared.output) OutputThermalExpansion (class in atomistics.shared.output) OutputThermodynamic (class in atomistics.shared.output)

P

PhonopyProperties (class in atomistics.workflows.phonons.helper) PhonopyThermalProperties (class in atomistics.workflows.phonons.helper) PhonopyWorkflow (class in atomistics.workflows.phonons.workflow) plot_band_structure() (in module atomistics.workflows.phonons.helper) plot_contourf() (atomistics.workflows.evcurve.thermo.ThermoBulk method) plot_dos() (in module atomistics.workflows.phonons.helper)

plot_entropy() (atomistics.workflows.evcurve.thermo.ThermoBulk method) plot_free_energy() (atomistics.workflows.evcurve.thermo.ThermoBulk method) plot_heat_capacity() (atomistics.workflows.evcurve.thermo.ThermoBulk method) plot_min_energy_path() (atomistics.workflows.evcurve.thermo.ThermoBulk method) pouriertarantola() (in module atomistics.workflows.evcurve.fit) pressure (atomistics.workflows.evcurve.thermo.ThermoBulk property)

Q

QuasiHarmonicThermalProperties (class in atomistics.workflows.quasiharmonic)

QuasiHarmonicWorkflow (class in atomistics.workflows.quasiharmonic)

R

restore_magmoms() (in module atomistics.workflows.phonons.helper)

S

set_temperatures() (atomistics.workflows.evcurve.thermo.ThermoBulk method)

set_volumes() (atomistics.workflows.evcurve.thermo.ThermoBulk method) symmetry_analysis() (in module atomistics.workflows.elastic.symmetry)

T

temperatures (atomistics.workflows.evcurve.thermo.ThermoBulk property)

ThermalExpansionProperties (class in atomistics.shared.thermal_expansion) ThermoBulk (class in atomistics.workflows.evcurve.thermo)

V

vinet_energy() (atomistics.workflows.evcurve.fit.EnergyVolumeFit static method) (in module atomistics.workflows.evcurve.fit)

volumes (atomistics.workflows.evcurve.thermo.ThermoBulk property)

W

Workflow (class in atomistics.workflows.interface)

write_phonopy_force_constants() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method)