deepmd.dpmodel.utils.env_mat

deepmd.dpmodel.utils.env_mat#

The unit operation of a native model.

`compute_smooth_weight`(→ deepmd.dpmodel.array_api.Array)	Compute smooth weight for descriptor elements.
`compute_exp_sw`(→ deepmd.dpmodel.array_api.Array)	Compute the exponential switch function for neighbor update.
`_make_env_mat`(→ tuple[Any, Any, Any])	Make smooth environment matrix.

deepmd.dpmodel.utils.env_mat.compute_smooth_weight(distance: deepmd.dpmodel.array_api.Array, rmin: float, rmax: float) → deepmd.dpmodel.array_api.Array[source]#: Compute smooth weight for descriptor elements.

deepmd.dpmodel.utils.env_mat.compute_exp_sw(distance: deepmd.dpmodel.array_api.Array, rmin: float, rmax: float) → deepmd.dpmodel.array_api.Array[source]#: Compute the exponential switch function for neighbor update.

deepmd.dpmodel.utils.env_mat._make_env_mat(nlist: Any, coord: Any, rcut: float, ruct_smth: float, radial_only: bool = False, protection: float = 0.0, use_exp_switch: bool = False) → tuple[Any, Any, Any][source]#: Make smooth environment matrix.

class deepmd.dpmodel.utils.env_mat.EnvMat(rcut: float, rcut_smth: float, protection: float = 0.0, use_exp_switch: bool = False)[source]#

The unit operation of a native model.

Compute the environment matrix.

Parameters:

nlist: The neighbor list. shape: nf x nloc x nnei
coord_ext: The extended coordinates of atoms. shape: nf x (nallx3)
atype_ext: The extended aotm types. shape: nf x nall
davg: The data avg. shape: nt x nnei x (4 or 1)
dstd: The inverse of data std. shape: nt x nnei x (4 or 1)
radial_only: Whether to only compute radial part of the environment matrix. If True, the output will be of shape nf x nloc x nnei x 1. Otherwise, the output will be of shape nf x nloc x nnei x 4. Default: False.

Returns:

_call(nlist: Any, coord_ext: Any, radial_only: bool) → tuple[Any, Any, Any][source]#