[Wien] sumpara

[Peter Blaha]

Your observations seem to be correct. I'll update the code.

However, I do NOT really know an example where multiple l-values for an 
atom are meaningful !! ??

Yongbin Lee schrieb:
>  Dear All
>  It seems there are small bugs in the "sumpara".
> 
> 1. parameter mismatch.
>  
>     In line 333  and line 337 of SRC_sumpara/sumpara.f
> 
>      elseif (indatm.eq.inatmold) then  <--- "inatmold"
>         iorb=iorb+1
>      else
>         iorb=1
>         indatmold=indatm               <--- "indatmold" 
>    
>  I guess  "inatmold" and "indatmold" are suppose to be same parameter.
> It meets a problem in the multiple atom with multiple orbitals cases such as
> 
>  -9.                      Emin cutoff energy
>  2                       number of atoms for which density matrix is calculated
>  1  2  2  3    dtto for 2nd atom, repeat NATOM times
>  2  1  2
>  0 0           r-index, (l,s)index
> 
> 2. allocation problem
>      
> In "dmatscf.f"    
> at line 22 "dmatr" and "dmati" are allocated as 
> 
>   allocate ( dmatr(-3:3,-3:3,3,nat),dmati(-3:3,-3:3,3,nat))
> 
> However they are used like this at line 98
> 
>         katom=katom+1  <-------------- "katom"
>         do i=-l,l
>            read(8,*) (yy(j),j=-l,l)
>            do j=-l,l
>               dmatr(i,j,1,katom)=dmatr(i,j,1,katom)+yy(j)
>            enddo
>         enddo
> 
> I guess, there are somecases(such as multiple orbitals) that "katom" can be
> larger than 'nat'. 
> 
>   Best
>  Yongbin
>  
> 
> 
> 
> 
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