5.51.2. extras.libxc.pyscf_functional

eminus.extras.libxc.pyscf_functional(xc, n_spin, Nspin, dn_spin=None, tau=None, xc_params=None)[source]

Handle Libxc exchange-correlation functionals via PySCF.

Reference: WIREs Comput. Mol. Sci. 8, e1340.

Parameters:

  • xc – Exchange or 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.

Returns:

Exchange-correlation energy density and potentials.