5.9.11. energies.get_Esic¶
- eminus.energies.get_Esic(scf, Y, n_single=None)[source]¶
Calculate the Perdew-Zunger self-interaction energy.
Reference: Phys. Rev. B 23, 5048.
- Parameters:
scf – SCF object.
Y – Expansion coefficients of orthogonal wave functions in reciprocal space.
- Keyword Arguments:
n_single – Single-electron densities.
- Returns:
PZ self-interaction energy.