5.13.3. localizer.get_FO

eminus.localizer.get_FO(atoms, psi, fods)

Calculate Fermi orbitals from Kohn-Sham orbitals.

Reference: J. Chem. Phys. 153, 084104.

Parameters:

• atoms – Atoms object.

• psi – Set of orbitals in reciprocal space.

• fods – Fermi-orbital descriptors.

Returns:

Real-space Fermi orbitals.