5.9.4. energies.get_Ecoul¶

eminus.energies.get_Ecoul(atoms, n, phi=None)[source]¶

Calculate the Coulomb energy.

Reference: Comput. Phys. Commun. 128, 1.

Parameters:

atoms – Atoms object.
n – Real-space electronic density.

Keyword Arguments:

phi – Hartree field.

Returns:

Coulomb energy in Hartree.