Fix exit condition in calc_distances (#1168)

Signed-off-by: Igor S. Gerasimov <[email protected]>
grimme-lab · Feb 10, 2025 · 945d7e6 · 945d7e6
1 parent 3bb036e
commit 945d7e6
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/main/geometry.f90 b/src/main/geometry.f90
@@ -381,8 +381,8 @@ 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)