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.