atomistics.workflows.phonons.helper.PhonopyProperties

atomistics.workflows.phonons.helper.PhonopyProperties#

class atomistics.workflows.phonons.helper.PhonopyProperties(phonopy_instance: Phonopy, dos_mesh: int, shift: ndarray | None = None, is_time_reversal: bool = True, is_mesh_symmetry: bool = True, with_eigenvectors: bool = False, with_group_velocities: bool = False, is_gamma_center: bool = False, number_of_snapshots: int | None = None, sigma: float | None = None, freq_min: float | None = None, freq_max: float | None = None, freq_pitch: float | None = None, use_tetrahedron_method: bool = True, npoints: int = 101)[source]#

Bases: object

__init__(phonopy_instance: Phonopy, dos_mesh: int, shift: ndarray | None = None, is_time_reversal: bool = True, is_mesh_symmetry: bool = True, with_eigenvectors: bool = False, with_group_velocities: bool = False, is_gamma_center: bool = False, number_of_snapshots: int | None = None, sigma: float | None = None, freq_min: float | None = None, freq_max: float | None = None, freq_pitch: float | None = None, use_tetrahedron_method: bool = True, npoints: int = 101)[source]#

Initialize the PhonopyProperties object.

Parameters:

  • phonopy_instance (Phonopy) – The Phonopy instance.

  • dos_mesh (np.ndarray) – The mesh for density of states calculations.

  • shift (np.ndarray, optional) – The shift for mesh calculations. Defaults to None.

  • is_time_reversal (bool, optional) – Whether to use time reversal symmetry. Defaults to True.

  • is_mesh_symmetry (bool, optional) – Whether to use mesh symmetry. Defaults to True.

  • with_eigenvectors (bool, optional) – Whether to calculate eigenvectors. Defaults to False.

  • with_group_velocities (bool, optional) – Whether to calculate group velocities. Defaults to False.

  • is_gamma_center (bool, optional) – Whether to use gamma center. Defaults to False.

  • number_of_snapshots (int, optional) – The number of snapshots. Defaults to None.

  • sigma (float, optional) – The sigma value for total DOS calculations. Defaults to None.

  • freq_min (float, optional) – The minimum frequency for total DOS calculations. Defaults to None.

  • freq_max (float, optional) – The maximum frequency for total DOS calculations. Defaults to None.

  • freq_pitch (float, optional) – The frequency pitch for total DOS calculations. Defaults to None.

  • use_tetrahedron_method (bool, optional) – Whether to use the tetrahedron method for DOS calculations. Defaults to True.

  • npoints (int, optional) – The number of points for band structure calculations. Defaults to 101.

Methods

__init__(phonopy_instance, dos_mesh[, ...])

Initialize the PhonopyProperties object.

band_structure_dict()

Get the band structure dictionary.

dynamical_matrix()

Get the dynamical matrix.

force_constants()

Get the force constants.

mesh_dict()

Get the mesh dictionary.

total_dos_dict()

Get the total DOS dictionary.
band_structure_dict() → dict[source]#

Get the band structure dictionary.

Returns:

The band structure dictionary.

Return type:

dict

dynamical_matrix() → ndarray[source]#

Get the dynamical matrix.

Returns:

The dynamical matrix.

Return type:

np.ndarray

force_constants() → ndarray[source]#

Get the force constants.

Returns:

The force constants.

Return type:

np.ndarray

mesh_dict() → dict[source]#

Get the mesh dictionary.

Returns:

The mesh dictionary.

Return type:

dict

total_dos_dict() → dict[source]#

Get the total DOS dictionary.

Returns:

The total DOS dictionary.

Return type:

dict