[CP2K:4719] dbcsr error when applying periodic efield
flosch... at gmail.com
Sun Oct 27 07:59:02 UTC 2013
when I looked in the code the problem was that ROKS has only a single set
of MO derivatives but nspins=2. I can see that it makes sense for ROKS and
from a quick look it should work the same way for the MO derivatives from
the electric field. Nevertheless, I am not quite sure about it. Furthermore
there is a second problem: The berry phase approximation for the electric
field is only implemented for the DFT part. If you run QMMM, the MM part
won't feel the same effect. It might be possible to fix that as well but to
make sure both will work properly requires a bit more work (maybe a week of
my time as the MM part of CP2K is not one of my major points of interest).
Currently I am fairly busy so I can't tell you when I will have time to
look into that.
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