[Wien] minor bug in qtl

[novakp at fzu.cz]

Dear Kyoo Kim,

thank you for pointing out the problem, I'll look at it next week when
I'll be back to the Institute.

Pavel Novak

> Dear Wien2k users,
>
> There's a minor bug in qtl program with SO calculation.
>
> When qsplit values in case.inq file for different atoms are not the same,
> for example, in the following case.
>
> ----------------------case.inq-------------
>
> -9.0   3.0            Emin  Emax
>
>    2                 number of atoms
>
>    1   0  1  0       iatom,qsplit,symmetrize,locrot
>
> 4   0  1  2  3       nL, l-values
>
>    2  -2  1  0       iatom,qsplit,symmetrize,locrot
>
> 4   0  1  2  3       nL, l-values
>
> ----------------------------------------------
>
> Partial DOS for the 1st atom can be wrong.
>
> This is something to do with "fix for SO-vector, but nonrel. Basis" in
> qtlmain.f
>
> In l2main.f, by adding the following lines in the very beginning of JATOM
> loop (DO 50 JATOM=1,NAT)
>
> to remind l2main that each atom can have different iso value, this can be
> fixed
>
> ----------------------------------------------------------------------------
> -------------------------
>
> if(SO)then
>
>              iso=2        ! s-o calculation, but nonrelativistic basis
>
>                if(nm(jatom).lt.80)then     ! exclude density matrix
> calculation
>
>                    if(nm(jatom).ne.-1)then    ! exclude relativistic basis
>
>                        if(nm(jatom).ne.0)then    ! exclude relativistic
> basis
>
>                            if(nm(jatom).ne.6)then   ! exclude user defined
> basis
>
>                              iso=1
>
>                            endif
>
>                        endif
>
>                    endif
>
>                endif
>
>             endif
>
> ----------------------------------------------------------------------------
> ------------------------
>
> In addition, l2main needs "so" : Call L2main(...,so) in qtlmain.f
>
> SUBROUTINE L2MAIN(cmplx,nsymop,popmat,qtlfn,so)
>
> And one may need "LOGICAL          so" in l2main.f
>
>
>
> Regards,
>
> Kyoo Kim
>
>
>
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