- class matlantis_features.features.common.vibration.FastVibrations(delta: float = 0.01, nfree: int = 2, method: str = ‘standard’, direction: str = ‘central’, show_progress_bar: bool = False, tqdm_options: Optional[Dict[str, Any]] = None, show_logger: bool = False, estimator_fn: Optional[Callable[[], Estimator]] = None, num_threads: int = 10)#
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Bases:
object
The class for calculating the force constant, vibration frequency and vibration mode using the finite displacement method.
Methods
__init__
([delta, nfree, method, direction, …])Initialize an instance.
run
(atoms[, indices])Run vibration calculation.
- __init__(delta: float = 0.01, nfree: int = 2, method: str = ‘standard’, direction: str = ‘central’, show_progress_bar: bool = False, tqdm_options: Optional[Dict[str, Any]] = None, show_logger: bool = False, estimator_fn: Optional[Callable[[], Estimator]] = None, num_threads: int = 10) None #
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Initialize an instance.
- Parameters
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-
delta (float, optional) – The distance of finite displacement applied to each atom.
The unit is Angstrom. Defaults to 0.01. -
nfree (int, optional) – The number of displacements per atom. Must be 2 or 4. Defaults
to 2. -
method (str, optional) – The method to calculate the force constant from the displaced
supercells and their forces. This parameter can be ‘Standard’ or ‘Frederiksen’.
Defaults to ‘standard’. -
direction (str, optional) – This parameter discribe how the displacment is found. Must
be When ‘direction=forward’/’direction=backward’, each atom is displaced along the
positive/negative direction of the axis. When ‘direction=center’, each atom is
displaced along both positive and negative directions of the axis. Defaults to
‘central’. -
show_progress_bar (bool, optional) – Show progress bar. Defaults to False.
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tqdm_options (dict[str, Any] or None, optional) – Options for tqdm.
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show_logger (bool, optional) – Show log information. Defaults to False.
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estimator_fn (EstimatorFnType or None, optional) – A factory method to create a custom estimator.
Please refer Customizing estimator used in matlantis-features for detail. -
num_threads (int, optional) – Number of threads for parallel calculation. Defaults to 10.
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- run(atoms: Union[MatlantisAtoms, Atoms], indices: Optional[List[int]] = None) FastVibrationsResult #
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Run vibration calculation.
- Parameters
-
-
atoms (MatlantisAtoms or ASEAtoms) – The input structure.
-
indices (list[int] or None, optional) – List of indices of atoms allowed to vibrate.
Defaults to None.
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- Returns
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The vibration calculation result.
- Return type
Resource Library
matlantis_features.features.common.vibration.FastVibrations