[Q-e-developers] Gaussian cubes in PP

[Paolo Giannozzi]

Done - please verify if everything is fine now

P.
On Thu, 2013-10-17 at 11:39 -0700, Alberto Otero de la Roza wrote:
> Hi all,
> 
> A follow-up on the previous e-mail. I contacted Thomas Gruber and he
> says he suggested the change because an old version of VESTA expected
> the first point in the cube file to be repeated as the last. The newer
> versions of VESTA, however, have corrected this, and now expect the
> cube files as they were before (i.e. a simple dump of the density
> grid, without repeated points). 
> 
> Hence, I believe it would be a good idea to roll back PP/src/cube.f90
> one revision to recover the old behaviour.
> 
> Best,
> 
> A.
> 
> > the change was made because somebody suggested it. I have no
> > strong opinions on this issue. In any case, the exact behaviour
> > should be documenetd somewhere
> > 
> > P.
> > 
> > .On Tue, 2013-10-08 at 19:40 -0400, Alberto Otero de la Roza wrote:
> > > Hi all,
> > > 
> > > I have a query regarding the format of the cube files generated by
> > > PP. In the last commit (Feb 25, r10008), changes were introduced to
> > > make the header report nrx+1 points instead of nrx (same for y and
> > > z), and to repeat the first point in the grid as the last, similar to
> > > what is done for the xcrysden's xsf format.
> > > 
> > > I was wondering if there is a strong reason for this change. Since
> > > gaussian's format description says nothing about periodic boundary
> > > conditions, both options are valid. However, the change will break
> > > compatibility with programs that do assume pbc for the cube in the
> > > previous format, such as those that calculate Bader atomic charges
> > > (e.g. Henkelman's bader or my critic2). On top of that, both formats
> > > are going to be indistinguishable save for the repetition of the last
> > > point, so we are going to end up with 'old' cubes and 'new' cubes
> > > looking very much like each other.
> > > 
> > > Best,
> > > 
> > > A.
> > > 
> > > --
> > > Dr. Alberto Otero de la Roza
> > > Chemistry and Chemical Biology, School of Natural Sciences
> > > University of California, Merced
> > > 5200 North Lake Road, Merced, CA 95343, USA
> > > 
> > > _______________________________________________
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> > > Q-e-developers at qe-forge.org
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> > 
> > -- 
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222 
> 
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222