[CP2K:1472] Re: molecular dipoles of charged molecules

Laino Teodoro 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  
for localization..
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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