--- trunk/OOPSE/libmdtools/calc_sticky_pair.F90	2004/05/06 19:15:52	1149
+++ trunk/OOPSE/libmdtools/calc_sticky_pair.F90	2004/05/07 21:35:05	1150
@@ -9,7 +9,7 @@
 !! @author Matthew Meineke
 !! @author Christopher Fennel
 !! @author J. Daniel Gezelter
-!! @version $Id: calc_sticky_pair.F90,v 1.16 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $
+!! @version $Id: calc_sticky_pair.F90,v 1.17 2004-05-07 21:35:04 gezelter Exp $, $Date: 2004-05-07 21:35:04 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $
 
 module sticky_pair
 
@@ -74,7 +74,7 @@ contains
     return
   end subroutine set_sticky_params
 
-  subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, &
+  subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, A,f, t, &
        do_pot, do_stress)
 
     !! This routine does only the sticky portion of the SSD potential
@@ -89,7 +89,7 @@ contains
     integer, intent(in) :: atom1, atom2
     real (kind=dp), intent(inout) :: rij, r2
     real (kind=dp), dimension(3), intent(in) :: d
-    real (kind=dp) :: pot
+    real (kind=dp) :: pot, vpair, sw
     real (kind=dp), dimension(9,nLocal) :: A
     real (kind=dp), dimension(3,nLocal) :: f
     real (kind=dp), dimension(3,nLocal) :: t
@@ -180,12 +180,13 @@ contains
        wjp = zjf*zjf*zjs*zjs - SSD_w0
        wp = wip + wjp
 
+       vpair = vpair + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
        if (do_pot) then
 #ifdef IS_MPI 
-          pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
-          pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
+          pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
+          pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
 #else
-          pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
+          pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
 #endif  
        endif
 
@@ -227,13 +228,13 @@ contains
        ! do the torques first since they are easy:
        ! remember that these are still in the body fixed axes
 
-       txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)
-       tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)
-       tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)
+       txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)*sw
+       tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)*sw
+       tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)*sw
 
-       txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)
-       tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)
-       tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)
+       txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)*sw
+       tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)*sw
+       tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)*sw
 
        ! go back to lab frame using transpose of rotation matrix:
 
@@ -264,13 +265,13 @@ contains
 
        ! first rotate the i terms back into the lab frame:
 
-       radcomxi = SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx
-       radcomyi = SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy
-       radcomzi = SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz
+       radcomxi = (SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx)*sw
+       radcomyi = (SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy)*sw
+       radcomzi = (SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz)*sw
 
-       radcomxj = SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx
-       radcomyj = SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy
-       radcomzj = SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz
+       radcomxj = (SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx)*sw
+       radcomyj = (SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy)*sw
+       radcomzj = (SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz)*sw
 
 #ifdef IS_MPI    
        fxii = a_Row(1,atom1)*(radcomxi) + &