5.49.1. extras.fods.get_fods¶
- eminus.extras.fods.get_fods(obj, basis='pc-1', loc='FB')[source]¶
Generate FOD positions using the PyCOM method.
Reference: J. Comput. Chem. 40, 2843.
- Parameters:
obj – Atoms or SCF object.
- Keyword Arguments:
basis – Basis set for the DFT calculation.
loc – Localization method.
elec_symbols – Identifier for up and down FODs.
- Returns:
FOD positions.