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

[Fawzi Mohamed]

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
>
>       &LOCALIZATION
>          &TOTAL_DIPOLE
>            &EACH 1
>                &END
>          &END TOTAL_DIPOLE
>       &END LOCALIZATION

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))

Fawzi