deepmd.jax.jax2tf.region

Functions

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

Module Contents

deepmd.jax.jax2tf.region.phys2inter(coord: tensorflow.experimental.numpy.ndarray, cell: tensorflow.experimental.numpy.ndarray) → tensorflow.experimental.numpy.ndarray

Convert physical coordinates to internal(direct) coordinates.

Parameters:

coordtnp.ndarray

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

celltnp.ndarray

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

Returns:

inter_coord: tnp.ndarray

the internal coordinates

deepmd.jax.jax2tf.region.inter2phys(coord: tensorflow.experimental.numpy.ndarray, cell: tensorflow.experimental.numpy.ndarray) → tensorflow.experimental.numpy.ndarray

Convert internal(direct) coordinates to physical coordinates.

Parameters:

coordtnp.ndarray

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

celltnp.ndarray

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

Returns:

phys_coord: tnp.ndarray

the physical coordinates

deepmd.jax.jax2tf.region.normalize_coord(coord: tensorflow.experimental.numpy.ndarray, cell: tensorflow.experimental.numpy.ndarray) → tensorflow.experimental.numpy.ndarray

Apply PBC according to the atomic coordinates.

Parameters:

coordtnp.ndarray

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

celltnp.ndarray

simulation cell shape [*, 3, 3].

Returns:

wrapped_coord: tnp.ndarray

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

deepmd.jax.jax2tf.region.to_face_distance(cell: tensorflow.experimental.numpy.ndarray) → tensorflow.experimental.numpy.ndarray

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

Parameters:

celltnp.ndarray

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

Returns:

dist: tnp.ndarray

the to face distances of shape [*, 3]

deepmd.jax.jax2tf.region.b_to_face_distance(cell)