Result

class ase2sprkkr.asr.phonons.Result(omega_kl, interp_freqs_kl, path, minhessianeig, modes_kl, q_qc, dynamic_stability_phonons)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.phonons.Result

Constructor

Parameters:
  • omega_kl (List[List[float]]) –

  • interp_freqs_kl (List[List[float]]) –

  • path (BandPath) –

  • minhessianeig (float) –

  • modes_kl (List[List[float]]) –

  • q_qc (List[Tuple[float, float, float]]) –

  • dynamic_stability_phonons (str) –

__init__(omega_kl, interp_freqs_kl, path, minhessianeig, modes_kl, q_qc, dynamic_stability_phonons)

Instantiate result.

Parameters:
  • data (Dict[str, Any]) – Input data to be wrapped.

  • metadata (dict) – Dictionary containing metadata.

  • strict (bool or None) – Strictly enforce data entries in data.

property minhessianeig: float

Minimum eigenvalue of Hessian [eV/Ang^2]

Type:

KVP

property dynamic_stability_phonons: str

Phonon dynamic stability (low/high)

property q_qc: List[Tuple[float, float, float]]

List of momenta consistent with supercell.

property omega_kl: List[List[float]]

Phonon frequencies.

property path: BandPath

Interpolated phonon bandstructure path.

property modes_kl: List[List[float]]

Phonon modes.

property interp_freqs_kl: List[List[float]]

Interpolated phonon frequencies.

key_descriptions: Dict[str, str] = {'dynamic_stability_phonons': 'Phonon dynamic stability (low/high)', 'interp_freqs_kl': 'Interpolated phonon frequencies.', 'minhessianeig': 'KVP: Minimum eigenvalue of Hessian [`eV/Ang^2`]', 'modes_kl': 'Phonon modes.', 'omega_kl': 'Phonon frequencies.', 'path': 'Interpolated phonon bandstructure path.', 'q_qc': 'List of momenta consistent with supercell.'}
formats = {'ase_webpanel': <function webpanel>}
_known_data_keys = {'dynamic_stability_phonons', 'interp_freqs_kl', 'minhessianeig', 'modes_kl', 'omega_kl', 'path', 'q_qc'}
strict = True