Fix exit condition in calc_distances

grimme-lab · Feb 1, 2025 · 79fc4f1 · 79fc4f1
1 parent c3cfd38
commit 79fc4f1
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/main/geometry.f90 b/src/main/geometry.f90
@@ -380,8 +380,8 @@ subroutine calc_distances(n,at,xyz,bond,maxdist,ndist,dist,id, &
          jat = at(j)
          r  = sqrt(sum((xyz(:,i)-xyz(:,j))**2))
          if (bond(j,i).gt.0) then
-            m = m+1
             if (m.ge.maxdist) exit get_dist
+            m = m+1
             ndel(iat,jat) = ndel(iat,jat)+1
             maxdel(iat,jat) = max(maxdel(iat,jat),r)
             mindel(iat,jat) = min(mindel(iat,jat),r)