mirror of
https://github.com/triqs/dft_tools
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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. |
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| .. | ||
| converters | ||
| vasp | ||
| __init__.py | ||
| .gitignore | ||
| clear_h5_output.py | ||
| CMakeLists.txt | ||
| sumk_dft_tools.py | ||
| sumk_dft.py | ||
| symmetry.py | ||
| trans_basis.py | ||
| update_archive.py | ||