abelian symmetry check subroutine is lacking groups ..

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Hi,

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.

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

TO
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?

Thanks.

Best,
Jaap

Forum Vet
Threads 7
Posts 1355
Patch available
Jaap
You are absolutely right.
We got a very similar bug report just a few weeks ago.
A patch is available
http://www.nwchem-sw.org/images/Sym_abelian.patch.gz


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