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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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| .. | ||
| one_site | ||
| simple | ||
| two_site | ||
| __init__.py | ||
| .gitignore | ||
| example_two_site.cfg | ||
| example.cfg | ||
| mytest.py | ||
| projgroups.out | ||
| projortho_2site.out | ||
| projortho_normion.out | ||
| projortho.out | ||
| rpath.py | ||
| runtest.sh | ||
| simple.cfg | ||
| test_all.py | ||
| test_one_site.py | ||
| test_select_bands.py | ||
| test_two_site.py | ||