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https://github.com/triqs/dft_tools
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c426946803
The mapping for NORMION = True has been implemented. Also, the orthogonalization loop has been fixed. First of all, orthogonalization should be done separately for each block map 'bl_map'. Second, one has to take into account that the orbital dimensions of the block matrix can vary from block to block. To make that the overlap matrix is non-singular one, thus, has to pass to 'orthogonalize_projector_matrix()' only a view of a submatrix of 'pmat' corresponding to the current block. Two tests to check the simplest cases have been added. |
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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 | ||