5.46.3. xc.utils.get_xc

eminus.xc.utils.get_xc(xc, n_spin, Nspin, dn_spin=None, tau=None, xc_params=None, dens_threshold=0)[source]

Handle and get exchange-correlation functionals.

Parameters:

  • xc – Exchange and correlation identifier.

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

  • Nspin – Number of spin states.

Keyword Arguments:

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

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

  • xc_params – Exchange-correlation functional parameters.

  • dens_threshold – Do not treat densities smaller than the threshold.

Returns:

Exchange-correlation energy density and potential.