From 62fcd1e209ca1bf635c461fa29df16c1730fbe5d Mon Sep 17 00:00:00 2001
From: Edoardo Apra <edoardo.apra@gmail.com>
Date: Tue, 18 Oct 2016 17:22:15 +0000
Subject: [PATCH] yet another bug  to fix. See Forum entry
 http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2173/B3LYP-D3%28BJ%29_support_for_X_atoms.html.
 Same as r28692 in trunk

---
 src/nwdft/xc/xc_vdw_main.F | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/nwdft/xc/xc_vdw_main.F b/src/nwdft/xc/xc_vdw_main.F
index 75b85b9d0c..8dbd0c37b3 100644
--- a/src/nwdft/xc/xc_vdw_main.F
+++ b/src/nwdft/xc/xc_vdw_main.F
@@ -477,6 +477,7 @@ c
      +                     int(z(i)),UERR)
             endif
             do j=i+1,n
+               if (Z(j).ne.0) then
                rij=dsqrt(
      +            (x(1,i)-x(1,j))**2 +
      +            (x(2,i)-x(2,j))**2 +
@@ -484,6 +485,7 @@ c
                xc_vdw_e=xc_vdw_e-c6ij_sk(i,j,z)*
      *            fdmp(rij,r0(z(i))+r0(z(j)))*
      *            (rij)**(-6.0d0)
+            endif
             enddo
           endif
         enddo
@@ -505,6 +507,7 @@ c
         do i=1,n-1
           if (Z(i).ne.0) then
             do j=i+1,n
+               if (Z(j).ne.0) then
                rij=dsqrt(
      +            (x(1,i)-x(1,j))**2 +
      +            (x(2,i)-x(2,j))**2 +
@@ -517,6 +520,7 @@ c
      *            (rij)**(-6.0d0)
                e8=e8-c8*fdmp3(rij,r0AB(z(i),z(j))*sr8,alpha+2.0d0)*
      *            (rij)**(-8.0d0)
+               endif
             enddo
           endif
         enddo
@@ -525,6 +529,7 @@ c
         do i=1,n-1
           if (Z(i).ne.0) then
             do j=i+1,n
+               if (Z(j).ne.0) then
                rij=dsqrt(
      +            (x(1,i)-x(1,j))**2 +
      +            (x(2,i)-x(2,j))**2 +
@@ -536,6 +541,7 @@ c
                r0bj=dsqrt(c8/c6d3)
                e6=e6-c6d3*xc_fdmpbj(rij,r0bj,a1,a2,i6)
                e8=e8-c8*xc_fdmpbj(rij,r0bj,a1,a2,i8)
+               endif
             enddo
           endif
         enddo