[CP2K:133] Re: GAPW and Dipoles

[Fawzi Mohamed]

Yes, that routine had to go away, and now id did.

Fawzi
On Jun 19, 2007, at 3:33 PM, Juerg Hutter wrote:

>
> Harald
>
> I know this is annoying. There is absolutely no reason
> why this routine is in the code. There are other, much
> better possibilities available to calculate the dipole
> moment and as a bonus they work for both GPW and GAPW.
> If somebody has an hour of spare time, he/she could
> fix this.
>
> Juerg
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
> On Mon, 18 Jun 2007, Harald Forbert wrote:
>
>>
>> A related thing: it seems dipole calculations don't work with GAPW  
>> (at
>> least it seg faults always on me,
>> in calc_stupid_dipole (apt name btw:)) the input parameter rho_core_g
>> seems to be empty).
>> If they are not working for GAPW, how much work would it be to add
>> them? :)
>>
>>
>>>
>>
>
>