ntwobody

ntwobody.compute_coulomb(grid, dens, lmax)

Calculates the Coulomb potential V for any density source by solving Poisson’s equation following Becke procedure.

This function takes into account the multi-center nature of the potential, so it decomposes the potential in spherical harmonics and build the potential using cubic spline interpolation see Becke’s paper for details.

Parameters

• grid (BeckeGrid) – The molecular grid.

• dens (ndarray) – source of the density (grid.size).

• lmax (int) – Maximum l for spherical expansion.

Returns

The coulomb potential in the grid.

Return type

J (ndarray)

See:

napmo.poisson_solver