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#