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.