chemcoord.zmat_functions.apply_grad_cartesian_tensor

chemcoord.zmat_functions.apply_grad_cartesian_tensor(grad_X, zmat_dist)

Apply the gradient for transformation to cartesian space onto zmat_dist.

Parameters:

• grad_X (ndarray[tuple[int, ...], dtype[T_dtype_co]]) – 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:

Cartesian