- class matlantis_features.features.phonon.mode.PostPhononModeFeatureResult(k_point: Tuple[float, float, float], repeat_of_cell: Tuple[int, int, int], amplitude: float, n_images: int, mode_indices: List[int], frequencies: List[float], trajectories: List[List[Atoms]], q_point: Optional[Tuple[float, float, float]] = None)#
-
Bases:
object
A dataclass for result of PostPhononModeFeature.
Methods
__init__
(k_point, repeat_of_cell, amplitude, …)plot
(save_path[, rotation])Creates gif files to show the movement of atoms in each phonon mode.
to_traj
(save_path)Create ase.io.Trajectory to save the movement of atoms in each phonon mode.
- __init__(k_point: Tuple[float, float, float], repeat_of_cell: Tuple[int, int, int], amplitude: float, n_images: int, mode_indices: List[int], frequencies: List[float], trajectories: List[List[Atoms]], q_point: Optional[Tuple[float, float, float]] = None) None #
- plot(save_path: str, rotation: str = ‘0x,0y,0z’) None #
-
Creates gif files to show the movement of atoms in each phonon mode.
- Parameters
-
-
save_path (str) – The directory to which the gif files will be saved. The file will be
named as ‘mode’ + band index + ‘.gif’. The band index is given in ascending order of
phonon frequency. -
rotation (str, optional) – The viewing angle. Defaults to ‘0x,0y,0z’.
-
- to_traj(save_path: str) None #
-
Create ase.io.Trajectory to save the movement of atoms in each phonon mode.
- Parameters
-
save_path (str) – The directory to which the gif files will be saved. The file will be
named as ‘mode’ + band index + ‘.traj’. The band index is given in ascending order of
phonon frequency.
Attributes
- dict#
-
Dictionary representation of the PostPhononModeFeatureResult.
- Returns
-
Phonon modes in dictionary format.
- Return type
-
dict[str, Any]
- q_point: Optional[Tuple[float, float, float]] = None#
- k_point: Tuple[float, float, float]#
- repeat_of_cell: Tuple[int, int, int]#
- amplitude: float#
- n_images: int#
- mode_indices: List[int]#
- frequencies: List[float]#
- trajectories: List[List[Atoms]]#
Resource Library
matlantis_features.features.phonon.mode.PostPhononModeFeatureResult