chemcoord.zmat_functions.apply_grad_cartesian_tensor¶
-
chemcoord.zmat_functions.
apply_grad_cartesian_tensor
(grad_X, zmat_dist)[source]¶ Apply the gradient for transformation to cartesian space onto zmat_dist.
Parameters: - grad_X (
numpy.ndarray
) – A(3, n, n, 3)
array. The mathematical details of the index layout is explained inget_grad_zmat()
. - zmat_dist (
Zmat
) – Distortions in Zmatrix space.
Returns: Distortions in cartesian space.
Return type: - grad_X (