5.18.3. orbitals.KSO

eminus.orbitals.KSO(scf, write_cubes=False, **kwargs)[source]

Generate Kohn-Sham orbitals and optionally save them as CUBE files.

Reference: Phys. Rev. 140, A1133.

Parameters:

scf – SCF object.

Keyword Arguments:
  • write_cubes – Write orbitals to CUBE files.

  • **kwargs – Throwaway arguments.

Returns:

Real-space Kohn-Sham orbitals.