Result

class ase2sprkkr.asr.phonopy.Result(eigs_kl, q_qc, phi_anv, irr_l, omega_kl, minhessianeig, path, dynamic_stability_level, u_klav)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.phonopy.Result

Constructor

Parameters:
  • eigs_kl (List[List[complex]])

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

  • phi_anv (List[List[List[float]]])

  • irr_l (List[str])

  • omega_kl (List[List[float]])

  • minhessianeig (float)

  • path (BandPath)

  • dynamic_stability_level (int)

  • u_klav (List[List[float]])

__init__(eigs_kl, q_qc, phi_anv, irr_l, omega_kl, minhessianeig, path, dynamic_stability_level, u_klav)

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 omega_kl: List[List[float]]

Phonon frequencies.

property minhessianeig: float

Minimum eigenvalue of Hessian [eV/Ang^2]

property eigs_kl: List[List[complex]]

Dynamical matrix eigenvalues.

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

List of momenta consistent with supercell.

property phi_anv: List[List[List[float]]]

Force constants.

property u_klav: List[List[float]]

Phonon modes.

property irr_l: List[str]

Phonon irreducible representations.

property path: BandPath

Phonon bandstructure path.

property dynamic_stability_level: int

Phonon dynamic stability (1,2,3)

key_descriptions: Dict[str, str] = {'dynamic_stability_level': 'Phonon dynamic stability (1,2,3)', 'eigs_kl': 'Dynamical matrix eigenvalues.', 'irr_l': 'Phonon irreducible representations.', 'minhessianeig': 'Minimum eigenvalue of Hessian [`eV/Ang^2`]', 'omega_kl': 'Phonon frequencies.', 'path': 'Phonon bandstructure path.', 'phi_anv': 'Force constants.', 'q_qc': 'List of momenta consistent with supercell.', 'u_klav': 'Phonon modes.'}
formats = {'ase_webpanel': <function webpanel>}
_known_data_keys = {'dynamic_stability_level', 'eigs_kl', 'irr_l', 'minhessianeig', 'omega_kl', 'path', 'phi_anv', 'q_qc', 'u_klav'}
strict = True