how to get the "total" electron density

[Axel]

hi matthias,

[...]

> OK, I will unitize the X-ray routine in such a way that one can
> request the build of the all-electron density in Fourier space
> independently.


cool. thanks.

[...]

> > in the particularl analysis that i have in mind.
>
> > an alternate option would be to incorporate the analysis directly
> > into cp2k (i'm currently thinking of the code from http://theory.cm.utexas.edu/bader/ whichlooks like it
> > could be merged with rather moderate effort) and thus at least
> > avoid the issue of having to read and write huge formatted files.
>
> A long time ago there was already a request to apply the Bader
> analysis for wavefunctions obtained with CP2K/QS. Inter alia for this
> reason CP2K provides the optional printout of the orbitals in
> Cartesian representation. However, that is a pretty inefficient way to
> interface two codes as you correctly noted, since one has to deal with
> huge formatted files and there are also pitfalls due to the code
> specific ordering of the atomic orbitals .. in a word: awful. It would
> be better to pack the Bader code into one module with a clean and
> simple interface, if this is possible and allowed (licence?).

i contacted the group in texas and they are very supportive.
they may even consider _using_ cp2k in the future... ;-)

cheers,
    axel.
>
> cheers,
>
> Matthias
>
> > cheers,
> >    axel.
>
> > > direct collocation of the gaussians (and also stride as now done) do
> > > not conserve the total density when the cutoff is not high enough
> > > (basically always with GAPW).
>
> > > ciao
> > > Fawzi
>
> > > > cheers,
>
> > > > Matthias
>
> > > > On Mar 13, 2:30 am, Axel <akoh... at gmail.com> wrote:
> > > >> hi everybody,
>
> > > >> would there be a way to get the total _electron_ density from
>
> > > >> quickstep GPW/GAPW calculations?
>
> > > >> i actually found a flag to output a 'total density', but that turned
> > > >> out to be the valence electron
> > > >> density plus the (smeared out?) core charge density, with the odd
> > > >> side
> > > >> effect that the cores were
> > > >> negative and the electrons positive. i guess it does not really
> > > >> matter, but...
>
> > > >> for all-electron GAPW calculations, this information should - in
> > > >> principle - be available.
> > > >> the question is, would it be much effort to put it into a cube file?
>
> > > >> for pseudopotential based calculations, be it GPW or GAPW one could
> > > >> just use the
> > > >> density that was "removed" during pseudopotential generation.
>
> > > >> any comments or suggestions would be highly appreciated.
>
> > > >> cheers,
> > > >>    axel.