virial_atom_loop#
- mbgdml.stress.virial_atom_loop(R, F)[source]#
Sums the outer tensor products for all atoms:
\[\sum_i \mathbf{r}_{i} \otimes \mathbf{F}_{i}.\]- Parameters:
R (
numpy.ndarray, ndim:2) – Cartesian coordinates of all atoms to loop over.F (
numpy.ndarray, ndim:2) – Forces to use for outer tensor product.
- Returns:
(shape:
(3, 3)) - Virial contribution.- Return type: