[CP2K:131] GAPW and Dipoles

Juerg Hutter hut... at pci.uzh.ch
Tue Jun 19 13:33:19 UTC 2007


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 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? :)
> >

More information about the CP2K-user mailing list