[CP2K:1767] Re: Total dipole via LOCALIZATION - bug?

Fawzi Mohamed fa... at gmx.ch
Sun Feb 8 19:27:28 UTC 2009

On 8-feb-09, at 06:29, viki wrote:

> Fawzi is there a way to calculate that delta_dipole without
> reinstalling cp2k?
> I was using
>          &TOTAL_DIPOLE
>            &EACH 1
>                &END
>          &END TOTAL_DIPOLE

for a trajectory that was output with those parameters using an older  
version you can extract the delta_dipole calculating finite  
differences of the dipole and applying pbc to the result
	ddip-h(nearest_int((h^-1) ddip))


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