atomistics.workflows.phonons.helper.get_tasks_for_harmonic_approximation

atomistics.workflows.phonons.helper.get_tasks_for_harmonic_approximation#

atomistics.workflows.phonons.helper.get_tasks_for_harmonic_approximation(structure: Atoms, primitive_matrix: ndarray | None = None, displacement: float = 0.01, number_of_snapshots: int | None = None, interaction_range: float = 10.0) → tuple[dict[str, dict[int, Atoms]], Phonopy][source]#

Generate structures with displacements for phonon calculations.

Parameters:

  • structure (ase.atoms.Atoms) – The input structure.

  • primitive_matrix (np.ndarray, optional) – The primitive matrix. Defaults to None.

  • displacement (float, optional) – The displacement distance. Defaults to 0.01.

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

  • interaction_range (float, optional) – The interaction range. Defaults to 10.0.

Returns:

The Phonopy object and the dictionary of structures.

Return type:

Tuple[Dict[int, Atoms], Phonopy]