5.18.1. orbitals.FLO¶

eminus.orbitals.FLO(scf, write_cubes=False, fods=None, guess='wannier')[source]¶

Generate Fermi-Loewdin 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-Loewdin orbitals.