deepmd.dpmodel.atomic_model.polar_atomic_model#
Classes#
Model give atomic prediction of some physical property. |
Module Contents#
- class deepmd.dpmodel.atomic_model.polar_atomic_model.DPPolarAtomicModel(descriptor, fitting, type_map, **kwargs)[source]#
Bases:
deepmd.dpmodel.atomic_model.dp_atomic_model.DPAtomicModelModel give atomic prediction of some physical property.
- Parameters:
- descriptor
Descriptor
- fitting_net
Fitting net
- type_map
Mapping atom type to the name (str) of the type. For example type_map[1] gives the name of the type 1.
- apply_out_stat(ret: dict[str, numpy.ndarray], atype: numpy.ndarray)[source]#
Apply the stat to each atomic output.
- Parameters:
- ret
The returned dict by the forward_atomic method
- atype
The atom types. nf x nloc