deepmd.pd.model.model.ener_model

Attributes

DPEnergyModel_

Classes

EnergyModel

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

Module Contents

deepmd.pd.model.model.ener_model.DPEnergyModel_

class deepmd.pd.model.model.ener_model.EnergyModel(*args: Any, **kwargs: Any)

Bases: deepmd.pd.model.model.dp_model.DPModelCommon, DPEnergyModel_

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

model_type = 'ener'

get_buffer_type_map() → paddle.Tensor

Return the type map as a buffer-style Tensor for JIT saving.

The original type map (e.g., [‘Ni’, ‘O’]) is first joined into a single space-separated string (e.g., “Ni O”). Each character in this string is then converted to its ASCII code using ord(), and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int.

This format allows the type map to be serialized as a raw byte buffer during JIT model saving.

translated_output_def() → dict

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

forward_lower(extended_coord: paddle.Tensor, extended_atype: paddle.Tensor, nlist: paddle.Tensor, mapping: paddle.Tensor | None = None, fparam: paddle.Tensor | None = None, aparam: paddle.Tensor | None = None, do_atomic_virial: bool = False, comm_dict: list[paddle.Tensor] | None = None) → dict[str, paddle.Tensor]