[Wien] What difference between case.outputt and case.dos

[Yongbin Lee]

Take a look the tetra.f, then you can find difference.

         do IND=ILMIN,ILMAX
--->       call Broad(prev,jend,ehelp,DENSTY(1,IND),denbr(1,ind))
         enddo
!
         DO J=1,JEND
            ENRG=EMIN+(J-1)*DE
--->        WRITE(6,16)ENRG,(DENSTY(J,IND)*2.d0,RNUMB(J,IND),IND=ILMIN,ILMAX)
--->        WRITE(IFILE,116) ENRG,(DENbr(J,IND)*2.d0,IND=ILMIN,ILMAX)
            WRITE(IFILE+50,116)
(ENRG-eef)*13.6058,(DENbr(J,IND)/13.6058*2.d0,IND=ILMIN,ILMAX)
            IF(ENRG.GE.eferm.AND.enrg-DE.LE.eferm) THEN
               DO ind=ilmin,ilmax
              
fermden(ind)=2.d0*((eferm-enrg+de)*DENSTY(J,IND)+(enrg-eferm)*DENSTY(J-1,IND))/de
               ENDDO
            ENDIF
            ENDDO



> >
> >
> > Part of difference in file:
> >
> >   case.outputtup             case.dos1up
> >
> >   0.64200   170.01           0.64200  138.39558411
> >
> >   0.64400    99.10           0.64400  100.02245331
> >
> >   0.64600    37.37           0.64600   53.89491653
> >
> >   0.64800    16.70           0.64800   27.42510796
> >
> >   0.65000    17.44           0.65000   20.72312164
> >
> >   0.65200    23.74           0.65200   22.59245491
> >
> > (...)
> >
> >   0.67600    42.55           0.67600   44.05356216
> >
> >   0.67800     3.78           0.67800   17.01902580
> >
> >   0.68000     0.00           0.68000    3.61297321
> >
> >   0.68200     0.00           0.68200    0.39261794
> >
> >   0.68400     0.00           0.68400    0.52523547
> >
> >   0.68600     0.00           0.68600    6.47881126
> >
> >   0.68800     0.00           0.68800   31.39921761
> >
> >   0.69000   114.73           0.69000   63.56669998
> >
> >  
> >
> Allthough the differences look large, I bet you will hardly see them on 
> a plot. It looks like in one of the cases smearing is applied, and in 
> the other not? Try with smearing zero, could be that in that case they 
> are the same. If smearing is really the origin, then this might be a 
> small programming inconsistency!?
> 
> Stefaan
> 
> 
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