5.9.7. energies.get_Eewald

eminus.energies.get_Eewald(atoms, gcut=2, gamma=1e-8)

Calculate the Ewald energy.

Reference: J. Chem. Theory Comput. 10, 381.

Parameters:

atoms – Atoms object.

Keyword Arguments:

• gcut – G-vector cut-off.

• gamma – Error tolerance.

Returns:

Ewald energy in Hartree.