Bugfix in Wannier90Converter #252
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…window isn't set by the user
the-hampel
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Apr 10, 2024
the-hampel
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Apr 10, 2024
…window isn't set by the user (#252)
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This fixes a bug in the wannier90.py when the disentanglement window isn't set by the user. It checks whether the Kohn-Sham eigenvalues agree with the disentanglement window limits, which default to max/min of Kohn-Sham eigenvalues in case they are not set by user. In that case the limits are shifted by a tolerance to avoid counting error of Kohn-Sham eigenvalues within the limits.