[Wien] Possible bug in SRC_lapw0/efg.f

[Laurence Marks]

It is a compiler bug of some sort, but I also think that piece of code is
not completely safe. My version (which has an extra trap for
TENS(1)=TENS(2)=TENS(3) and I think is safe) is:
!...........DEFINE VXX,VYY,VZZ ACCORDING ABS( TENS)
        JMAX=1
        ABSMAX=abs(TENS(1))
        JMIN=1
        ABSMIN=ABSMAX
!
            DO 62 JT=2,3
               IF( ABS(TENS(JT)).GT.ABSMAX ) THEN
                   JMAX=JT
                   ABSMAX=ABS(TENS(JT))
               ENDIF
               IF( ABS(TENS(JT)).LT.ABSMIN ) THEN
                   JMIN=JT
                   ABSMIN=ABS(TENS(JT))
               ENDIF
 62         CONTINUE
            if(jmax .eq. jmin)then
                JMIDDL=jmax
            else
                JMIDDL=6-JMAX-JMIN
            endif

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Nov 5, 2014 12:59 AM, "Peter Blaha" <pblaha at theochem.tuwien.ac.at> wrote:

> I don't understand that.
>
> It can only be a compiler bug (due to optimization), where it
> executes the code AFTER the do-loop BEFORE it finishes the do-loop ???
> (or you have values for TENS() which are gt. 1000000 or not defined,
> since the diagonalization in  EIGEN3 went wrong and the test of "RES"
> did not catch it ??
>
>
>
> Am 04.11.2014 21:52, schrieb Laurence Marks:
> > I am getting a sigsev in efg.f with the version on the web (today). I
> think it is the trap for max/min values, so after
> >
> >
> > !...........DEFINE VXX,VYY,VZZ ACCORDING ABS( TENS)
> >              ABSMAX=-1.
> >              ABSMIN=1000000.
> >
> > I added:
> > !
> >          JMAX=1
> >          ABSMAX=abs(TENS(1))
> >          JMIN=1
> >          ABSMIN=abs(TENS(1))
> >
> > (I seem to remember this one from earlier).
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> > Corrosion in 4D: MURI4D.numis.northwestern.edu <
> http://MURI4D.numis.northwestern.edu>
> > Co-Editor, Acta Cryst A
> > "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> > Albert Szent-Gyorgi
> >
> >
> > _______________________________________________
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>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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