- 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 the temporary save directory from the context.
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
- 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
- get_savedir_from_ctx() Path #
-
Get the temporary save directory from the context.
- Returns
-
The temporary save directory .
- Return type
-
pathlib.Path
- init_scope() Iterator[None] #
-
Context manager that enable to set attribution of the feature.
- Returns
-
Init_scope context manager.
- Return type
-
Iterator[None]
- repeat(n_repeat: int) Self #
-
Set the maximum number of times that allowed to run the __call__ function.
- Parameters
-
n_repeat (int) – The maximum number of repeats.
- Returns
-
The feature.
- Return type
-
Self
- to_dict() Dict[str, Any] #
-
Dictionary representation of the FeatureBase.
- Returns
-
A dict containing a serialized FeatureBase.
- Return type
-
dict[str, Any]
Resource Library
matlantis_features.features.phonon.band.PostPhononBandFeature