5.50. extras.fods

Fermi-orbital descriptor generation.

All necessary dependencies to use this extra can be installed with:

pip install eminus[fods]

Functions

get_fods	Generate FOD positions using the PyCOM method.
get_localized_orbitals	Generate localized orbitals with additional simple stability analysis.
remove_core_fods	Remove core FODs from a set of FOD coordinates.
split_fods	Split atom and FOD coordinates.