abelian symmetry check subroutine is lacking groups ..

From NWChem

Viewed 2641 times, With a total of 1 Posts
Jump to: navigation, search

Just Got Here
Threads 2
Posts 2

When trying to optimize a molecule with C3 symmetry with the TCE module I got the message "non-abelian symmetry not permitted". This is incorrect I believe, unless there is another reason beside commutativity C3 symmetry doesn't work with TCE.

I modified "src/symmetry/sym_abelian.F" to get it to run and this seems to work without problems.

13       parameter (nab = 8)
14 character*4 ab(nab)
15 data ab/ 'C1','Cs','Ci','C2', 'D2','C2v','C2h','D2h'/

13       parameter (nab = 9)
14 character*4 ab(nab)
15 data ab/ 'C1','Cs','Ci','C2', 'C3', 'D2','C2v','C2h','D2h'/

However there should many more abelian symmetry groups in this list of course.

Can these safely be added or is there another reason to exclude them?



Forum Vet
Threads 10
Posts 1651
Patch available
You are absolutely right.
We got a very similar bug report just a few weeks ago.
A patch is available

Forum >> NWChem's corner >> Feedback

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC