atomistics.workflows.quasiharmonic.analyse_results_for_quasi_harmonic_approximation

atomistics.workflows.quasiharmonic.analyse_results_for_quasi_harmonic_approximation#

atomistics.workflows.quasiharmonic.analyse_results_for_quasi_harmonic_approximation(qh_dict: dict | None, output_dict: dict, dos_mesh: int = 20, number_of_snapshots: int | None = None, output_keys: tuple[str, ...] = ('force_constants', 'mesh_dict')) → tuple[dict, dict][source]#

Analyze structures using Phonopy.

Parameters:

  • qh_dict (dict) – Dictionary of Phonopy objects for different strains.

  • output_dict (dict) – Dictionary of output data for different strains.

  • dos_mesh (int, optional) – Density of states mesh. Defaults to 20.

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

  • output_keys (tuple[str], optional) – Keys to include in the output dictionary. Defaults to (“force_constants”, “mesh_dict”).

Returns:

A tuple containing the following:

  • eng_internal_dict (dict): Dictionary of internal energies for different strains.

  • phonopy_collect_dict (dict): Dictionary of Phonopy analysis results for different strains.

Return type:

tuple[dict, dict]