[Wien] inconsistency in output formats ?

[Stefaan Cottenier]

Please NEGLECT this message from a few hours ago, two versions of the code
got mixed up here and produced that problem. The regular download is fine.

Sorry,
Stefaan



> We noticed a small inconsistency in output formats, that makes tetra to
fail
> when more than 9 atoms are present (probably this failure will be compiler
> dependent).
>
> In SRC_lapw2 there is a file outp.f and outp.f~, which are different only
in
> the following two lines:
>
> outp.f:
>  2020 FORMAT(I5,' < NMAT <',I5,3X,'SPIN=',I1,3X,'NAT=',I3, &
> (...)
>  2050 FORMAT(F10.5,I3,F8.5,3X,12F8.5)
>
> outp.f~:
> 2020 FORMAT(I5,' < NMAT <',I5,3X,'SPIN=',I1,3X,'NATO=',I2, &
> (...)
>  2050 FORMAT(F10.5,1X,I2,F8.5,3X,12F8.5)
>
> These lines deal with writing case.qtl. Apparantly only the file outp.f~
is
> considered by the compiler, as the third line in an example case.qtl
reads:
>
>  2365 < NMAT < 2431   SPIN=1   NATO= 8      SO 0
>
> ("NATO", and not "NAT", so it must be outp.f~ that is used). This case.qtl
> is read by tetra in the file tetra.f :
>
>  1020 FORMAT(1X,I4,10X,I4,8X,I1,7X,I3,8x,i2)
>
> This format is compatible with outp.f, but not with outp.f~. It works,
> however, as long as the number of atoms can be written by 1 digit. For 10
or
> more, tetra fails.
>
> I guess outp.f~ is a leftover from the 99-atom version, but apparantly its
> presence in the directory leads to a second outp.o that overwrites the
> outp.o from outp.f.
>
> Apart from that, notice also the small inconsistency between 1X,I4 and I5,
> which maybe (?) can lead to problems for matrices larger than 9999.
>
> Stefaan
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>