deepmd.pt.model.model.dos_model

Module Contents

Classes

DOSModel

A base class to implement common methods for all the Models.

Attributes

DPDOSModel_

deepmd.pt.model.model.dos_model.DPDOSModel_

class deepmd.pt.model.model.dos_model.DOSModel(*args, **kwargs)

Bases: deepmd.pt.model.model.dp_model.DPModelCommon, DPDOSModel_

A base class to implement common methods for all the Models.

model_type = 'dos'

forward(coord, atype, box: torch.Tensor | None = None, fparam: torch.Tensor | None = None, aparam: torch.Tensor | None = None, do_atomic_virial: bool = False) → Dict[str, torch.Tensor]

get_numb_dos() → int

Get the number of DOS for DOSFittingNet.

forward_lower(extended_coord, extended_atype, nlist, mapping: torch.Tensor | None = None, fparam: torch.Tensor | None = None, aparam: torch.Tensor | None = None, do_atomic_virial: bool = False)