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 in get_grad_zmat().
zmat_dist (Zmat) – Distortions in Zmatrix space.

Returns:

Distortions in cartesian space.

Return type: