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: