[CP2K:1470] Re: molecular dipoles of charged molecules
teodor... at gmail.com
Mon Oct 20 15:05:24 UTC 2008
> to me it would seem _much_ more reasonable to have the LOCALIZE
> section (w/o its PRINT section) directly located under DFT.
> the reason being that it "processes" the wavefunction in a similar
> spirit than SCF, SIC and other sections there.
I'm sorry this does not make any sense to me.. if I'm computing the
wannier centers I'm
expecting to find a print section in the wannier section (LOCALIZE).
> then _all_ print keys would be located directly in the DFT%PRINT
> section and the wannier cubes output would be alongside the density
> cubes, the wannier centers alongside the dipole moments, molecular
> states etc. etc.
Maybe.. this does not make too much sense if you think that you may
use a certain settings for LOCALIZE for the TOTAL_DIPOLE.. etc.. and
set for LINEAR RESPONSE.. so the LOCALIZE section MUST be inside the
So.. I still like it is now.. maybe the name of the sections do not
make too much sense..
but I'm opened in having more meaningful names..
> that would be ok to me, so if nobody objects i'll try to modify
> the calculation of the molecular dipoles accordingly.
of course you can.. it's everything setup now (in the sense that one
can use the keywords
already introduced but not implemented..) and we should make the
input fully working..
this would be ideal..
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