bugfix for MO_CUBES printing when nspin=2

[Murat KILIC]

Dear cp2k developers,

I have made a small change to fix a bug when writing MO_CUBES in the
case of a spin-unrestricted calculation.
The original code has a problem with writing at the same time HOMOs
and LUMOs cubefiles, that is, some files seem to get overwritten, and
there is a shift in the MO numbering.
This is because the HOMO number ("homo") is only obtained for the
occupied orbitals (first for spin 1 and then for spin 2) and not for
the unoccupied MOs afterward. As a result, only the previously
obtained number for "homo" for spin 2 is used for both spins in the
calculation and printing of the unoccupied MOs.

Attached is the changed file "qs_scf_post_gpw.F", before and after my change.
I hope that it will be useful for others.

best wishes,
Bernd Ensing



-- 
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Computational Chemistry Group
Van 't Hoff Institute for Molecular Sciences
University of Amsterdam
Science Park 904
1098 XH Amsterdam
http://molsim.chem.uva.nl/users/kilic/index.html
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