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 (ndarray[tuple[int, ...], dtype[T_dtype_co]]) – A (3, n, n, 3) array. The index layout is explained in get_grad_zmat().
construction_table (DataFrame) – Explained in get_construction_table().
cart_dist (Cartesian) – Distortions in cartesian space.

Returns:

Distortions in Zmatrix space as a Zmat object.

Return type: