[CP2K:1472] Re: molecular dipoles of charged molecules
teodor... at gmail.com
Mon Oct 20 19:14:08 UTC 2008
> we're not getting ahead here. the wannier centers and wannier orbitals
> are "localization derived" quanties, just as the molecular dipoles,
> molecular states and so on. i still don't get why you want to treat
> these differently.
wannier center and orbitals are the direct product of the localization.
I like to consider them a bit more than "derived quantities" (dipoles/
states which use the centers/orbitals)...
Having said that.. I'm not defending the structure how it is now. If
I should follow
my personal taste I would totally change it in a way more like you
each properties based on localization should have its wannier section
That would be the way I like it. Maybe when I will really use
localization I will do
that.. at the moment it would require 2/3 days, which I don't have..
> anyways, i think we should move this to a private discussion (skype?)
> in the hope to converge to a result that satisfies both of us faster.
sure.. as long as it is a fast (quick/dirty) solution.. ;-)
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