xnn.ffnn.models.reaxff.reverse_edge_permutation#

xnn.ffnn.models.reaxff.reverse_edge_permutation(src, dst, shifts)[source]#

For each directed edge, the index of its reversed counterpart.

Edge (src, dst, shift) is matched with (dst, src, -shift); the edge list must be closed under reversal (true for any neighbor list built from a symmetric distance criterion).

Parameters:

src (Tensor) – Edge endpoint indices, shape (E,).
dst (Tensor) – Edge endpoint indices, shape (E,).
shifts (Tensor) – Integer periodic image shifts, shape (E, 3).

Returns:

rev of shape (E,) with rev[e] the index of the reverse of edge e.

Return type:

Tensor