xnn.common.models.electrostatics.all_pairs#

xnn.common.models.electrostatics.all_pairs(batch)[source]#

All ordered intra-structure atom pairs (i, j), i != j.

Parameters:: batch (Tensor) – Structure index per atom (N,).
Returns:: The center indices row and partner indices col of every ordered same-structure pair, (P,) each.
Return type:: tuple of Tensor