ndpsi

ndpsi.compute_dpsi(grid, lmax, phi, doi, oi, ri, V_tot, mass_inv, charge)

Computes Delta psi from Becke’s paper

Parameters

• grid (BeckeGrid) – Molecular grid.

• lmax (int) – Limit for spherical expansion.

• phi (ndarray) – Orbital function evaluated on the grid.

• doi (float) – Delta orbital energy.

• oi (float) – Orbital energy.

• ri (ndarray) – Residual evaluated on the grid.

• V_tot (ndarray) – Electrostatic potential evaluated on the grid.

• mass_inv (float) – Mass inverse