subroutine pme_calcchg implicit double precision(a-h,o-z) #include "divcon.dim" #include "divcon.h" C get the Mulliken charges ii = 0 do 20 i=1,natoms iai = iatnum(i) c skip dummy atom. if(iai.eq.0) go to 20 norbsi = natorb(iai) zi = zchg(iai) psumii = 0.0d0 if(norbsi.gt.0)then do 10 iiorb=1,norbsi ii = ii + iiorb psumii = psumii + pdiag(ii) 10 continue endif atchg(i) = zi - psumii atchg2(i) = atchg(i) atchg3(i) = atchg(i) 20 continue END