deepmd.pd.utils.region

Functions

phys2inter(→ paddle.Tensor)	Convert physical coordinates to internal(direct) coordinates.
inter2phys(→ paddle.Tensor)	Convert internal(direct) coordinates to physical coordinates.
to_face_distance(→ paddle.Tensor)	Compute the to-face-distance of the simulation cell.
b_to_face_distance(cell)
normalize_coord(→ paddle.Tensor)	Apply PBC according to the atomic coordinates.

Module Contents

deepmd.pd.utils.region.phys2inter(coord: paddle.Tensor, cell: paddle.Tensor) → paddle.Tensor

Convert physical coordinates to internal(direct) coordinates.

Parameters:

coordpaddle.Tensor

physical coordinates of shape [*, na, 3].

cellpaddle.Tensor

simulation cell tensor of shape [*, 3, 3].

Returns:

inter_coord: paddle.Tensor

the internal coordinates

deepmd.pd.utils.region.inter2phys(coord: paddle.Tensor, cell: paddle.Tensor) → paddle.Tensor

Convert internal(direct) coordinates to physical coordinates.

Parameters:

coordpaddle.Tensor

internal coordinates of shape [*, na, 3].

cellpaddle.Tensor

simulation cell tensor of shape [*, 3, 3].

Returns:

phys_coord: paddle.Tensor

the physical coordinates

deepmd.pd.utils.region.to_face_distance(cell: paddle.Tensor) → paddle.Tensor

Compute the to-face-distance of the simulation cell.

Parameters:

cellpaddle.Tensor

simulation cell tensor of shape [*, 3, 3].

Returns:

dist: paddle.Tensor

the to face distances of shape [*, 3]

deepmd.pd.utils.region.b_to_face_distance(cell)

deepmd.pd.utils.region.normalize_coord(coord: paddle.Tensor, cell: paddle.Tensor) → paddle.Tensor

Apply PBC according to the atomic coordinates.

Parameters:

coordpaddle.Tensor

original coordinates of shape [*, na, 3].

Returns:

wrapped_coord: paddle.Tensor

wrapped coordinates of shape [*, na, 3].