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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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| .. | ||
| examples/simple | ||
| test | ||
| .gitignore | ||
| elstruct.py | ||
| inpconf.py | ||
| main.py | ||
| plotools.py | ||
| proj_group.py | ||
| proj_shell.py | ||
| vaspio.py | ||