[CP2K:1762] Re: Total dipole via LOCALIZATION - bug?
Fawzi Mohamed
fa... at gmx.ch
Wed Feb 4 18:16:22 UTC 2009
On 4-feb-09, at 17:38, Fawzi Mohamed wrote:
>
> At the moment there is a bug in the delta_dipole (due to get_results
> returning the wrong value).
The bug appears only if one calculates the dipole with several methods
MOMENTS and TOTAL_DIPOLE (or debug level)
> It should be fixed shortly, and at the same time I will remove the
> jumps from delta_dipole when one does a periodic calculation
> (basically the only reason to have delta_dipole is not to have jumps,
> so it only makes sense.
>
> Fawzi
>
>
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