molecular dipoles of charged molecules

Axel akoh... at
Mon Oct 20 18:45:03 UTC 2008

On Oct 20, 11:05 am, Laino Teodoro <teodor... at> wrote:
> > 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).

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.

> > 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
> want to
> use a certain settings for LOCALIZE for the TOTAL_DIPOLE.. etc.. and
> another

by that reasoning, each of the sections like TOTAL_DIPOLE,
MOLECULAR_STATES should life directly under DFT%PRINT (or DFT
have their _own_ LOCALIZE section.

> set for LINEAR RESPONSE.. so the LOCALIZE section MUST be inside the
> respective
> sections.

well, that is the debatable point. does anyone _need_ that? with the
argument i could ask for multiple LOCALIZATION sections, because i
like to use different flags in the LOCALIZE section at the same time,
multiple MOLECULAR_DIPOLES sections, because i would like to partition
my system differently.

> 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..

well, it is not the names, but it is consistency. please note that
i am very much putting a blind eye to the structure of the code here,
but am viewing this from the user's perspective, so while it may be
obvious to have certain choices from the perspective of the
it is very confusing for a user. as a user you expect similar "things"
at similar locations.
of course, there is some amount of arbitrariness involved (when
something be in DFT%PRINT? when in PROPERTIES?).


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.


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