[Octopus-devel] [Octopus-notify] svn commit: r6212 - in trunk/src: hamiltonian by xavier

[Xavier Andrade]

Hi David,

We discovered that the actual problems now is the total energy, mainly due 
to the Hartree term, and not the forces. So for the moment we will only 
use the finer grid for the density, to calculate the exchange and 
correlation and the Hartree terms.

Cheers,

Xavier

On Thu, 10 Dec 2009, David Strubbe wrote:

> Xavier,
> 
> I thought part of the point of the fine grid was for more accurate forces.
> But it looks like you just removed use of the fine grid from the calculation
> of forces. What are we using the fine grid for then?
> 
> David
> 
> On Thu, Dec 10, 2009 at 8:30 AM, <octopus-notify at tddft.org> wrote:
>            Author: xavier
>              Date: Thu Dec 10 16:30:05 2009
>       New Revision: 6212
>         Changeset: http://www.tddft.org/trac/octopus/changeset/6212
>
>       Modified:
>         trunk/src/hamiltonian/epot.F90
>         trunk/src/hamiltonian/species_pot.F90
>         trunk/src/system/forces_inc.F90
>
>       Log:
>       * Removed the projectors on the fine grid, they were not really
>       used and
>       I don't think they are necessary.
>
>       *  Spec_get_density now receives a mesh_t argument and not a
>       grid_t one.
> 
>
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> 
> 
>