mirror of
https://github.com/triqs/dft_tools
synced 2024-12-25 13:53:40 +01:00
7e13c1cb5b
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. |
||
---|---|---|
.. | ||
__init__.py | ||
.gitignore | ||
converter_tools.py | ||
hk_converter.py | ||
vasp_converter.py | ||
wien2k_converter.py |