--- trunk/OOPSE/libmdtools/calc_reaction_field.F90	2003/07/16 02:11:02	621
+++ trunk/OOPSE/libmdtools/calc_reaction_field.F90	2003/08/27 16:25:11	730
@@ -9,34 +9,53 @@ module reaction_field
 #endif
   implicit none
 
-  real(kind=dp), save :: rrf
+  PRIVATE
+  
+  real(kind=dp), save :: rrf = 1.0_dp
   real(kind=dp), save :: rt
-  real(kind=dp), save :: dielect
-  real(kind=dp), save :: rrfsq
+  real(kind=dp), save :: dielect = 1.0_dp
+  real(kind=dp), save :: rrfsq = 1.0_dp
   real(kind=dp), save :: pre
-  logical, save :: rf_initialized = .false.
+  logical, save :: rf_initialized = .false., haveCuts = .false.
+  logical, save :: haveDie = .false.
 
+  PUBLIC::initialize_rf
+  PUBLIC::setCutoffsRF
+  PUBLIC::accumulate_rf
+  PUBLIC::accumulate_self_rf
+  PUBLIC::reaction_field_final
+  PUBLIC::rf_correct_forces
+
 contains
   
-  subroutine initialize_rf(this_rrf, this_rt, this_dielect)
-    real(kind=dp), intent(in) :: this_rrf, this_rt, this_dielect
-
-    rrf = this_rrf
-    rt = this_rt
+  subroutine initialize_rf(this_dielect)
+    real(kind=dp), intent(in) :: this_dielect
+    
     dielect = this_dielect
+
+    pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) 
     
+    haveDie = .true.
+    if (haveCuts) rf_initialized = .true.
+
+    return
+  end subroutine initialize_rf
+
+  subroutine setCutoffsRF( this_rrf, this_rt )
+
+    real(kind=dp), intent(in) :: this_rrf, this_rt
+
+    rrf = this_rrf
+    rt  = this_rt
+
     rrfsq = rrf * rrf
     pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf)
     
+    haveCuts = .true.
+    if (haveDie) rf_initialized = .true.
 
-    write(*,*) 'rrf = ', rrf
-    write(*,*) 'rt = ', rt
-    write(*,*) 'dielect = ', dielect
-    write(*,*) 'pre = ', pre
-    rf_initialized = .true.
-    
-    return
-  end subroutine initialize_rf
+  end subroutine setCutoffsRF
+
   
   subroutine accumulate_rf(atom1, atom2, rij, u_l)
 
@@ -171,7 +190,7 @@ contains
     real (kind = dp), dimension(3) :: ul2
     real (kind = dp) :: dtdr
     real (kind = dp) :: dudx, dudy, dudz, u1dotu2
-    integer :: me1, me2
+    integer :: me1, me2, id1, id2
     real (kind = dp) :: mu1, mu2
     
     if (.not.rf_initialized) then
@@ -238,8 +257,17 @@ contains
 #endif
        
        if (do_stress) then          
-          if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then
 
+#ifdef IS_MPI
+          id1 = tagRow(atom1)
+          id2 = tagColumn(atom2)
+#else
+          id1 = atom1
+          id2 = atom2
+#endif
+
+          if (molMembershipList(id1) .ne. molMembershipList(id2)) then
+
              ! because the d vector is the rj - ri vector, and 
              ! because dudx, dudy, and dudz are the
              ! (positive) force on atom i (negative on atom j) we need