5.18.2. orbitals.FO

eminus.orbitals.FO(scf, write_cubes=False, fods=None, guess='wannier')

Generate Fermi orbitals and optionally save them as CUBE files.

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

Parameters:

scf – SCF object.

Keyword Arguments:

• write_cubes – Write orbitals to CUBE files.

• fods – Fermi-orbital descriptors.

• guess – Guess to generate FODs if none are given. Can be “Wannier” (default) or “PyCOM”.

Returns:

Real-space Fermi orbitals.