AnharmonicityDoc

pydantic model atomate2.common.schemas.anharmonicity.AnharmonicityDoc[source]

Collection to store data from anharmonicity workflow.

field phonon_doc: PhononBSDOSDoc | None = None

Collection of data from phonon part of the workflow

field supercell_matrix: Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]] = 'Matrix describing the supercell'
field structure: Structure | None = None

Structure of Materials Project.

field primitive_matrix: Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]] = 'matrix describing relationship to primitive cell'
field sigma_dict: dict[str, Any] | None = None

Dictionary with all computed sigma^A forms

field parameters_dict: dict | None = None

Parameters used for anharmonicity quantification

classmethod from_phonon_doc_sigma(sigma_dict, phonon_doc, one_shot, temp, n_samples, seed)[source]

Generate the collection of data for the anharmonicity workflow.

Parameters:

  • sigma_dict (dict[str, Any]) – Dictionary of computed sigma^A values. Possible contents are full, one-shot, atom-resolved, and mode-resolved.

  • phonon_doc (PhononBSDOSDoc) – Document with data from phonon workflow

  • one_shot (bool) – True if one shot approximation was found, false otherwise

  • temp (float) – Temperature (in K) to displace structures at

  • n_samples (int) – How many displaced structures to sample

  • seed (Optional[int]) – What random seed to use for displacing structures

Returns:

Document with details about anharmonicity and phonon workflow runs

Return type:

AnharmonicityDoc