chemcoord.xyz_functions.apply_grad_zmat_tensor
- chemcoord.xyz_functions.apply_grad_zmat_tensor(grad_C, construction_table, cart_dist)[source]
Apply the gradient for transformation to Zmatrix space onto cart_dist.
- Parameters:
grad_C (
numpy.ndarray
) – A(3, n, n, 3)
array. The mathematical details of the index layout is explained inget_grad_zmat()
.construction_table (pandas.DataFrame) – Explained in
get_construction_table()
.cart_dist (
Cartesian
) – Distortions in cartesian space.
- Returns:
Distortions in Zmatrix space.
- Return type:
Zmat