Fix to opt_orient to preserve boundary conditions

src/opt_orient.f90

@@ -11,6 +11,7 @@ module opt_orient
     real(kind=dp), save :: new_orient(3,3)
     real(kind=dp), dimension(6) :: orig_box_bd
     real(kind=dp), allocatable :: orig_sub_box_ori(:,:,:)
+    character(len=3) :: orig_box_bc 
 
     public 
     contains
@@ -19,10 +20,10 @@ module opt_orient
 
         integer, intent(inout) :: arg_pos
 
-        integer :: i, ibasis, inod
-        logical :: isortho, isrighthanded
+        integer :: i, j, k, ibasis, inod
+        logical :: isortho, isrighthanded, matching
         real(kind=dp) :: inv_sub_box_ori(3,3,sub_box_num)
-        character(len=3) :: old_box_bc
+
 
         !First parse the orient command
         call parse_orient(arg_pos)
@@ -63,11 +64,24 @@ module opt_orient
         !Save original box boundaries
         orig_box_bd = box_bd
 
-        !Now find new box boundaries, have to temporarily define the box as shrink wrapped for def new box to work
-        old_box_bc = box_Bc
-        box_bc = 'sss'
-        call def_new_box
-        box_bc = old_box_bc
+        !Now find new box boundaries, if any orientations are the same we leave them as they are. If they are different then we have
+        !to shrink wrap them
+
+        orig_box_bc = box_bc
+        do i = 1,3
+            matching=.true.
+            sbox_loop:do j = 1, sub_box_num
+                do k = 1, 3
+                    if(.not.is_equal(orig_sub_box_ori(i,k,j), new_orient(i,k))) then 
+                        matching = .false.
+                        exit sbox_loop
+                    end if
+                end do
+            end do sbox_loop
+            if(.not.matching) box_bc(i:i)='s'
+        end do
+
+            call def_new_box
     end subroutine orient
 
     subroutine parse_orient(arg_pos)
@@ -129,8 +143,9 @@ module opt_orient
             end do  
         end do
 
-        !Restore original box boundaries
+        !Restore original box boundaries and box BC
         box_bd = orig_box_bd
+        box_bc = orig_box_bc
     end subroutine unorient
 
     subroutine sbox_ori(arg_pos)