- class matlantis_features.features.phonon.thermo.PostPhononThermochemistryFeature#
-
Bases:
FeatureBase
The matlantis-feature for calculating thermochemistry properties from phonon.
Methods
__init__
()Initialize an instance.
__call__
(force_constant, kpts[, tmin, tmax, …])Calculates the thermochemistry properties 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 #
-
Initialize an instance.
- __call__(force_constant: ForceConstantFeatureResult, kpts: List[int], tmin: float = 0.0, tmax: float = 1000.0, tstep: float = 10.0, temperatures: Optional[List[float]] = None, include_lattice_energy: bool = False, scheme: str = ‘mp’, shift: Optional[ndarray] = None, cutoff_frequency: float = 0.0) PostPhononThermochemistryFeatureResult #
-
Calculates the thermochemistry properties from the force constant.
- Parameters
-
-
force_constant (ForceConstantFeatureResult) – The calculation result of
the ForceConstantFeature. -
kpts (list[int]) – The number of mesh points along each axis.
-
tmin (float, optional) – The lower limit of temperate range to be calculated.
Defaults to 0.0. -
tmax (float, optional) – The upper limit of temperate range to be calculated.
Defaults to 1000.0. -
tstep (float, optional) – Creates a evenly spaced set of temperatures in the range of
[tmin, tmax) at intervals of tstep, at which the thermochemical
properties will be calculated. Defaults to 10.0. -
temperatures (list[float] or None, optional) – The temperatures at which the thermochemistry properties will be calculated. If
None is provided, the calculation temperatures will be generated according to
‘tmin’, ‘tmax’ and ‘tstep’. Defaults to None. -
include_lattice_energy (bool, optional) – Add the potential energy of the input
structure to the result of internal energy and helmholtz free energy. Defaults
to False. -
scheme (str, optional) – The type of mesh grid: either ‘mp’ or ‘gamma’. The mesh grid is
determined by the Monkhorst-Pack scheme (‘mp’) or Gamma-centered scheme (‘gamma’).
Defaults to ‘mp’. -
shift (np.ndarray or None, optional) – An array of shape (3,) containing the shift of
the mesh grid in the direction along the corresponding reciprocal axes. Defaults
to None. -
cutoff_frequency (float, optional) – The vibration modes with frequency smaller than
‘cutoff_frequency’ will not be used in the thermochemical property calculation.
Imaginary frequencies will be regarded as negative. Defaults to 0.0.
-
- Returns
-
The calculation results of thermochemical properties from phonons.
- 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.thermo.PostPhononThermochemistryFeature