Code :
- do i=1,natoms
- ii=nint(charge(i))
- icnt(ii)=icnt(ii)+1
- lab2=mtype(i)
- if(index(lower,lab2(1:1)).gt.0) lab2(1:1)=up(lab2(1:1))
- lab1=lab2
- if(index(lower,lab1(2:2)).gt.0) lab1(2:2)=up(lab1(2:2))
- write(lab1(lstr(lab1,5)+1:5),'(i1)') icnt(ii)
- write(ifco,2040) lab1,xyz(1,i)*bohr,xyz(2,i)*bohr,
- & c(3,i)*bohr,natt(i),lab2,0.d0
- enddo
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