5.49. extras.fodsΒΆ

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.