pyscfad.pbc.gto.cell.Cell.energy_nuc

Cell.energy_nuc(ew_eta=None, ew_cut=None)

Perform real (R) and reciprocal (G) space Ewald sum for the energy.

Formulation of Martin, App. F2.

Returns:

float

The Ewald energy consisting of overlap, self, and G-space sum.

See Also:

pyscf.pbc.gto.get_ewald_params