mirror of
https://github.com/triqs/dft_tools
synced 2025-02-13 13:14:21 +01:00

It was incorrect to ascribe VASP atomic sort to corr_shell['sort'], the latter having a different meaning. According to the terminology of Wien2k a sort determines an equivalence class of atoms. Since the implementation at the moment does not support symmetries the atom index is now used as a 'sort' index to make sure that all shells remain inequivalent.