status NMR shifts with cp2k

akohlmey akoh... at gmail.com
Fri Apr 27 22:50:34 CEST 2007


On Apr 27, 1:12 pm, jgh <hut... at pci.uzh.ch> wrote:
> Hi Axel

> the NMR code is not yet working. We hope to start debugging soon.

cool. good(?) to know. there were too many cases in the past
where a functionality not working was simply and error in the input.

it might be worth considering to put some kind of stub functions
cp2k_not_tested('xxxxxx') or cp2k_not_working('xxxxxx') or
cp2k_not_implemented('xxxxxx') in those places, so that people
a) know they found the right keyword and b) they know the
keyword is being ignored.

ciao,
   axel.

>
> Juerg
>
> On Apr 27, 6:12 pm, akohlmey <akoh... at gmail.com> wrote:
>
> > hi,
>
> > can anybody comment on the current status of the NMR linear response
> > module?
> > if i set this keyword in the input it seems to be ignored.
> > is this intentional or does it require additional flags?
>
> > thanks,
> >    axel.




More information about the CP2K-user mailing list