Update gfnff_lists JSON output (#1005)

grimme-lab · Mar 28, 2024 · a73499f · a73499f
1 parent 8e9a8ea
commit a73499f
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/src/main/json.F90 b/src/main/json.F90
@@ -439,13 +439,13 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if
-      if (printTopo%blist) then ! blist(2,nbond)
+      if (printTopo%blist) then ! blist(3,nbond)
          write (iunit, '(3x,''"blist":'',"[")')
          do j = 1, neigh%nbond - 1
-            write (iunit, '(3x,"[",*(i8,:,","))', advance='no') topo%blist(:, j)
+            write (iunit, '(3x,"[",*(i8,:,","))', advance='no') neigh%blist(:, j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(i8,:,","),"]",/)', advance='no') topo%blist(:, neigh%nbond)
+         write (iunit, '(3x,"[",*(i8,:,","),"]",/)', advance='no') neigh%blist(:, neigh%nbond)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if