[Wien] sumpara

[Yongbin Lee]

 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