Avoid 0-indexed access in search_nci.f90 (#1192)

Signed-off-by: Igor S. Gerasimov <[email protected]>
grimme-lab · Feb 14, 2025 · b28fbff · b28fbff
1 parent 8964b4f
commit b28fbff
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/src/docking/search_nci.f90 b/src/docking/search_nci.f90
@@ -602,7 +602,9 @@ END SUBROUTINE Quicksort
 
          l = 0
          do j = 1, 14
-            if (cssym .and. mvec(icssym, j) .lt. 0) cycle ! exclude sym. equiv.
+            if (cssym) then
+               if(mvec(icssym, j) .lt. 0) cycle ! exclude sym. equiv.
+            end if
             r = stepr4
             if (j .gt. 6) r = stepr4/sqrt(3.)
             dum2(1:3) = mvec(1:3, j)*r !mvec just vector in every direction in 3D