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
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