C Energy function is E=d/(a*(x-y)**2+b*(x+y)**2+c) where x is first
C distance y is second distance the a,b,c,d are parameters derived for
C this problem d parameter was set as a penalty currenlty set to 1.
+ if ((iabs(j-i).eq.1).or.(iabs(i-k).eq.1)) then
+ eij1=0.0d0
+ else
eij1=dtriss/(atriss*(rij-rik)**2+btriss*(rij+rik)**2+ctriss)
+ endif
C second case jth atom is center
+ if ((iabs(j-i).eq.1).or.(iabs(j-k).eq.1)) then
+ eij2=0.0d0
+ else
eij2=dtriss/(atriss*(rij-rjk)**2+btriss*(rij+rjk)**2+ctriss)
+ endif
C the third case kth atom is the center
+ if ((iabs(i-k).eq.1).or.(iabs(j-k).eq.1)) then
+ eij3=0.0d0
+ else
eij3=dtriss/(atriss*(rik-rjk)**2+btriss*(rik+rjk)**2+ctriss)
+ endif
C eij2=0.0
C eij3=0.0
C eij1=0.0