Peter Blaha píše v Út 08. 10. 2013 v 10:45 +0200: > You are right. > Anyway, a quick fix should be to add a line > > ipip=max(ilo(3),1) > > However, in comparison to p3splt and d5splt.f I can see that there are > cross-terms with local orbitals missing in most of these equations, so > I'd very much doubt that these numbers are correct when you have f-los. > > In any case, the fsplit is not really used for anything (except when you > use ISPLIT=15, which should not be done and the qtl program is a much > better alternative.
So I'm still not quite sure if I get it. The ipip=max(ilo(3),1) ipip fix is quite straightforward, however I still don't quite understand why the F7SPLT is being called every time? So should line csplit.f:76 ! IF(L.EQ.3 .and. isplit(jatom).eq.15) & contain the exclamation mark? According to your argumentation I judge that this is another bug? Because right now the "isplit(jatom).eq.15" check is commented out and F7SPLT call is guarded just by "IF(L.EQ.3)" check (csplit.f:77), hence F7SPLT is called independently of ISPLIT value. _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html