[Octopus-devel] [Octopus-notify] svn commit: r8943 - in trunk/src: ions by mjv500

[David Strubbe]

Hi Matthiu,

That looks fine to me.

No, I am still finishing up. Off to Boston in June!

David

On Thu, Mar 29, 2012 at 4:17 AM, matthieu verstraete <
Matthieu.Verstraete at ulg.ac.be> wrote:

> Thanks David! You're a darling. I have opted to explicitly restrict
> the dimension to <=3 for symmetries. If whoever is responsible for the
> symmetries is unhappy with this we can change it (e.g. not running the
> symmetry analysis for dim>3)
>
> have you settled in to Boston?
>
> cheers
>
> Matthieu
>
> On Wed, Mar 28, 2012 at 20:48, David Strubbe <dstrubbe at berkeley.edu>
> wrote:
> > Hi Matthieu,
> >
> > Looks like most of this is debugging lines you didn't mean to commit.
> >
> > As for the symmetries, the problem is not that the line you changed
> assumes
> > 3D, it's that the routines we call to analyze symmetries assume 3D. The
> > generalization to nD may not be straightforward. Anyway, you can see that
> > the 4D test is failing after your commit.
> >
> > Cheers,
> > David
> >
> >
> > On Wed, Mar 28, 2012 at 9:44 AM, <octopus-svn at tddft.org> wrote:
> >>
> >>      Author: mjv500
> >>        Date: Wed Mar 28 17:44:33 2012
> >> New Revision: 8943
> >>   Changeset: http://www.tddft.org/trac/octopus/changeset/8943
> >>
> >> Modified:
> >>   trunk/src/grid/mesh_init.F90
> >>   trunk/src/ions/symmetries.F90
> >>   trunk/src/ions/xyz_file.F90
> >>
> >> Log:
> >> sym checking was not working for ndim not = 3
> >> _______________________________________________
> >> Octopus-notify mailing list
> >> Octopus-notify at tddft.org
> >> http://www.tddft.org/mailman/listinfo/octopus-notify
> >
> >
>
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Prof. Matthieu Verstraete
>
> Universite de Liège
> Institut de Physique, Bat. B5, 3/7
> Allée du 6 aout, 17
> B- 4000 Sart Tilman, Liège
> Belgium
>
> Associate member European Theoretical Spectroscopy Facility (ETSF
> http://www.etsf.eu)
>
> Phone : +32 4 366 90 17
> Fax   : +32 4 366 36 29
>
> Mail : matthieu.verstraete at ulg.ac.be
>           matthieu.jean.verstraete at gmail.com
>
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