deepmd.dpmodel.atomic_model.dipole_atomic_model

deepmd.dpmodel.atomic_model.dipole_atomic_model#

Classes#

DPDipoleAtomicModel

Model give atomic prediction of some physical property.

Module Contents#

class deepmd.dpmodel.atomic_model.dipole_atomic_model.DPDipoleAtomicModel(descriptor: deepmd.dpmodel.descriptor.base_descriptor.BaseDescriptor, fitting: deepmd.dpmodel.fitting.base_fitting.BaseFitting, type_map: list[str], **kwargs: Any)[source]#

Bases: deepmd.dpmodel.atomic_model.dp_atomic_model.DPAtomicModel

Model 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, deepmd.dpmodel.array_api.Array], atype: deepmd.dpmodel.array_api.Array) → dict[str, deepmd.dpmodel.array_api.Array][source]#

Apply the stat to each atomic output. The developer may override the method to define how the bias is applied to the atomic output of the model.

Parameters:

ret: The returned dict by the forward_atomic method
atype: The atom types. nf x nloc