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When PROJCAR is read it assigns the orbitals by their corresponding labels. These labels are now added to the dictionary 'proj_params'. Although they are not used currently they can be handy when it comes to identifying the character of the orbitals. Also, the order of orbital labels for p- and d-orbitals was changed to conform to the convention of the old PROCAR file. |
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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 |