5.9.12. energies.get_Exc

eminus.energies.get_Exc(scf, n, exc=None, n_spin=None, dn_spin=None, tau=None, Nspin=2)[source]

Calculate the exchange-correlation energy.

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

Parameters:

  • scf – SCF object.

  • n – Real-space electronic density.

Keyword Arguments:

  • exc – Exchange-correlation energy density.

  • n_spin – Real-space electronic densities per spin channel.

  • dn_spin – Real-space gradient of densities per spin channel.

  • tau – Real-space kinetic energy densities per spin channel.

  • Nspin – Number of spin states.

Returns:

Exchange-correlation energy in Hartree.