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.