mdsuite.transformations.translational_dipole_moment module¶
MDSuite: A Zincwarecode package.
License¶
This program and the accompanying materials are made available under the terms of the Eclipse Public License v2.0 which accompanies this distribution, and is available at https://www.eclipse.org/legal/epl-v20.html
SPDX-License-Identifier: EPL-2.0
Copyright Contributors to the Zincwarecode Project.
Contact Information¶
email: zincwarecode@gmail.com github: https://github.com/zincware web: https://zincwarecode.com/
Citation¶
If you use this module please cite us with:
Summary¶
- class mdsuite.transformations.translational_dipole_moment.TranslationalDipoleMoment[source]¶
Bases:
MultiSpeciesTrafo
Transformation to compute the translational dipole moment (charge * positions).
- transform_batch(batch: Dict[str, Dict[str, Tensor]], carryover: Optional[Any] = None) Tensor [source]¶
Do the actual transformation.
- Parameters:
batch (dict) – The batch to be transformed. structure is {‘Species1’: {‘Property1’: tensordata, …}, …}
carryover (any) – if the transformation batching is only possible with carryover, this argument will provide it, see below.
- Returns:
Either the transformed batch (tf.Tensor)
Or tuple of (<transformed batch>, <carryover>),
where the carryover can have any type.
The carryover will be used as the optional argument for the next batch