5.46.2. xc.utils.get_vxc

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

Get the exchange-correlation potential.

This is a convenience function to interface get_xc().

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.