nnuclear

nnuclear.compute_nuclear(grid, point_charges)

Computes the Nuclear attraction repulsion operator on the grid

\(\sum_{A} \dfrac{Z_{A}}{|r_i -R_A|}\)

Parameters

  • grid (BeckeGrid) – The Molecular grid

  • point_charges (list) – List of dict with the information of the point charges. It should have the keys atomic_number or charge and origin.

Returns

\(\sum_{A} \dfrac{Z_{A}}{|r_i -R_A|}\) for all points in the grid.

Return type

V (ndarray)