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![]() 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 |