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![]() 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. |
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.. | ||
__init__.py | ||
.gitignore | ||
converter_tools.py | ||
hk_converter.py | ||
vasp_converter.py | ||
wien2k_converter.py |