Mode calc with tot_virial calculation

src/elements.f90

@@ -50,6 +50,9 @@ module elements
 
     !Additional module level variables we need 
     logical :: wrap_flag
+
+    !flags for data variables
+    logical :: vflag
     public 
     contains
 
@@ -136,6 +139,7 @@ module elements
         real(kind=dp), dimension(3,max_ng_node) :: adjustVar
 
         adjustVar(:,:) = 0.0_dp
+        vflag = .false.
 
         select case(trim(ele_type))
 
@@ -823,6 +827,7 @@ do i = 1, atom_num
         energy_atom(ia) = eng
         force_atom(:,ia) = force(:) 
         virial_atom(:,ia) = virial(:) 
+        vflag = .true.
         return
     end subroutine add_atom_data
 
@@ -832,6 +837,7 @@ do i = 1, atom_num
         real(kind=dp), intent(in) :: eng(max_basisnum, max_ng_node), &
                                      force(3,max_basisnum, max_ng_node), &
                                      virial(6,max_basisnum,max_ng_node)
+        vflag = .true.
         energy_node(:,:,ie)   = eng
         force_node(:,:,:,ie)  = force
         virial_node(:,:,:,ie) = virial