_pbc_diff#
- mbgdml._gdml.desc._pbc_diff(diffs, lat_and_inv, use_torch=False)[source]#
Clamp differences of vectors to super cell.
- Parameters:
diffs (
numpy.ndarray) – \(N \times 3\) matrix of \(N\) pairwise differences between vectors \(\boldsymbol{u} - \boldsymbol{v}\)lat_and_inv (tuple of
numpy.ndarray) – Tuple of \(3 \times 3\) matrix containing lattice vectors as columns and its inverse.use_torch (
bool, default:False) – Enable, if the inputs are PyTorch objects.
- Returns:
\(N \times 3\) matrix clamped differences
- Return type: