chemcoord.xyz_functions.get_reaction_coordinate

chemcoord.xyz_functions.get_reaction_coordinate(path)

Compute the reaction coordinate for a path.

The reaction coordinate \(\chi_k\) of the k-th image of n images in total is given by:

\[\chi_k = \frac{\sum_0^k ||x_{i + 1} - x_{i}||}{\sum_0^n ||x_{i + 1} - x_{i}||}\]

Parameters:

path (Sequence[Cartesian])

Return type:

ndarray[tuple[int], dtype[float64]]