matlantis_features.features.phonon.band.PostPhononBandFeature

class matlantis_features.features.phonon.band.PostPhononBandFeature#

Bases: FeatureBase

The matlantis-feature for calculating the phonon band structure.

References

For more information, please refer to Matlantis Guidebook.

Methods

`__init__`()	Initiate an instance.
`__call__`(force_constant[, labels, …])	Calculates the phonon band structure from the force constant.
`attach_ctx`([ctx])	Attach the feature to matlantis_features.utils.Context.
`check_estimator_fn`(estimator_fn)	Checks if the given estimator function is None and output a warning if so.
`cost_estimate`([atoms])	Estimate the cost of the feature.
`from_dict`(res)	Construct a FeatureBase object from serialized dict.
`get_savedir_from_ctx`()	Get the temporary save directory from the context.
`init_scope`()	Context manager that enable to set attribution of the feature.
`repeat`(n_repeat)	Set the maximum number of times that allowed to run the __call__ function.
`to_dict`()	Dictionary representation of the FeatureBase.

__init__() → None#: Initiate an instance.

__call__(force_constant: ForceConstantFeatureResult, labels: Optional[List[str]] = None, special_kpts: Optional[ndarray] = None, n_kpts: Optional[List[int]] = None, total_n_kpts: int = 100, unit: str = ‘meV’, style: str = ‘ase’) → PostPhononBandFeatureResult#

Calculates the phonon band structure from the force constant.

Parameters

force_constant (ForceConstantFeatureResult) – The calculation result of
the ForceConstantFeature.
labels (list[str] or None, optional) – The labels of special points that form the band
path. Please use ‘,’ ‘|’ or ‘/’ to represent a discontinuous jump. If None is
provided, the band path will be automatically generated according to the type of
bravais lattice. Defaults to None.
special_kpts (np.ndarray or None, optional) – The coordinates of special points in
reciprocal space. The ‘special_kpts’ should be a numpy.ndarray in the shape of
(N, 3), where N is the same as the length of ‘labels’. If ‘None’ is provided,
the automatically generated special points will be used. Defaults to None.
n_kpts (list[int] or None, optional) – The number of interpolated points in each
segment of the path. If None is provided, the values will be estimated from
‘total_n_kpts’. Defaults to None.
total_n_kpts (int, optional) – The number of interpolated points along the whole band
path. This parameter will be ignored if ‘n_kpts’ is specified. Defaults to 100.
unit (str, optional) – The unit of phonon frequency. Must be one of: ‘meV’, ‘eV’, ‘THz’
or ‘cm^-1’. Defaults to ‘meV’.
style (str, optional) – If ‘labels’ and ‘special_kpts’ are all not provided,
the default k-point path will be used. The parameter ‘style’ can control which
kind of default path to use. Currently, ‘ase’, which is ASE style, and ‘phonon_db’,
which follows the Phonon database (http://phonondb.mtl.kyoto-u.ac.jp/), are
supported. Defaults to “ase”.

Returns

The calculation results of the phonon band structure.

Return type

PostPhononBandFeatureResult

attach_ctx(ctx: Optional[Context] = None) → None#

Attach the feature to matlantis_features.utils.Context.

Parameters: ctx (Context or None, optional) – The matlantis_features.utils.Context object. Defaults to None.

check_estimator_fn(estimator_fn: Optional[Callable[[], Estimator]]) → None#

Checks if the given estimator function is None and output a warning if so.

Parameters: estimator_fn (EstimatorFnType or None, optional) – A factory method to create a custom estimator.
Please refer Customizing estimator used in matlantis-features for detail. Defaults to None.

cost_estimate(atoms: Optional[Union[Atoms, MatlantisAtoms]] = None) → FeatureCost#

Estimate the cost of the feature.

Parameters: atoms (ASEAtoms or MatlantisAtoms or None, optional) – The input atoms. Defaults to None.
Returns: The cost of the feature.
Return type: FeatureCost

classmethod from_dict(res: Dict[str, Any]) → FeatureBase#

Construct a FeatureBase object from serialized dict.

Parameters: res (dict[str, Any]) – A dict containing a serialized FeatureBase from to_dict().
Returns: The deserialized object from provided dict.
Return type: FeatureBase