`deepmd.dpmodel.utils.env_mat`

Module Contents

The unit operation of a native model.

`compute_smooth_weight`(distance, rmin, rmax)	Compute smooth weight for descriptor elements.
`_make_env_mat`(nlist, coord, rcut, ruct_smth[, ...])	Make smooth environment matrix.

deepmd.dpmodel.utils.env_mat.compute_smooth_weight(distance: numpy.ndarray, rmin: float, rmax: float)[source]: Compute smooth weight for descriptor elements.

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

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

The unit operation of a native model.

call(coord_ext: numpy.ndarray, atype_ext: numpy.ndarray, nlist: numpy.ndarray, davg: numpy.ndarray | None = None, dstd: numpy.ndarray | None = None, radial_only: bool = False) → numpy.ndarray | numpy.ndarray[source]

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: