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c1b3000c00
There was a very nasty bug in the preparation of the block matrix 'p_mat'. The point is that this matrix is created once for all k-points with the band dimension being the maximum possible. However, only a part of the matrix is used at every k-point but the orthogonalization is done for the whole matrix. The problem was that if the number of bands for a given k-point was smaller than that for the next k-point them for the next k-point some part of 'p_mat' still contained data from the previous step, which messed up the orthonormalization. Now, 'p_mat' is set to zero at each step of the loop. Also, property 'nion' was added to ProjectorShell since it is used very often. |
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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 | ||