[Wien] minor bug in qtl

[Kyoo Kim]

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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