- class matlantis_features.features.common.vibration.VibrationFeatureResult(atoms: MatlantisAtoms, indices: Optional[List[int]], delta: float, nfree: int, method: str, direction: str, all_forces: ndarray, force_constant: ndarray, frequencies: ndarray, image_frequencies: ndarray, mode: ndarray, zero_point_energy: float, potential_energy: float)#
-
Bases:
object
A dataclass for result of VibrationFeature.
Methods
__init__
(atoms, indices, delta, nfree, …)- __init__(atoms: MatlantisAtoms, indices: Optional[List[int]], delta: float, nfree: int, method: str, direction: str, all_forces: ndarray, force_constant: ndarray, frequencies: ndarray, image_frequencies: ndarray, mode: ndarray, zero_point_energy: float, potential_energy: float) None #
Attributes
- dict#
-
Dictionary representation of the VibrationFeatureResult.
- Returns
-
The vibration calculation results in dictionary format.
- Return type
-
dict[str, Any]
- atoms: MatlantisAtoms#
- indices: Optional[List[int]]#
- delta: float#
- nfree: int#
- method: str#
- direction: str#
- all_forces: ndarray#
- force_constant: ndarray#
- frequencies: ndarray#
- image_frequencies: ndarray#
- mode: ndarray#
- zero_point_energy: float#
- potential_energy: float#
Resource Library
matlantis_features.features.common.vibration.VibrationFeatureResult