5.18. orbitalsΒΆ

Workflow functions that combine functions to generate orbitals.

Functions

FLO

Generate Fermi-Loewdin orbitals and optionally save them as CUBE files.

FO

Generate Fermi orbitals and optionally save them as CUBE files.

KSO

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

SCDM

Generate SCDM orbitals and optionally save them as CUBE files.

WO

Generate Wannier orbitals and optionally save them as CUBE files.

cube_writer

Simple CUBE file writer function.