status NMR shifts with cp2k
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.
> 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.
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