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Draft: Unequal occupation numbers for different k-points with FixedOccupationNumbers class

Gianluca Levi requested to merge glevi/gpaw:fix-fixedoccupationnumbers-kpoint-sampling into master

The FixedOccupationNumbers class does not support unequal occupation numbers for different k-points (#438). I have modified the method occupations.calc_fixed such that it will use occupations.distribute_occupation_numbers to distribute the occupation numbers over both bands and k-points, as done in the other occupations classes.

The test h2o_fixedoccupations_kpts.py (see #438) runs without errors.

@askhl, @jensj, could you have a look at this? One thing I am not sure at the moment is whether non-collinear calculation would work with these modifications.

Edited by Gianluca Levi

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