From 3706418e8a71f160c1430cbab0334a487c82e545 Mon Sep 17 00:00:00 2001
From: Huub Van Dam <hvandam@bnl.gov>
Date: Tue, 7 Oct 2014 21:56:30 +0000
Subject: [PATCH] HvD: The previous checkin missed out a change to one
 GEOM_AUTO_SYM call causing that routine to be called with the wrong number of
 arguments.

---
 src/drdy/nwc_drdyP.fh | 2 ++
 src/drdy/nwc_gen.F    | 8 ++++++--
 src/drdy/ratoms.F     | 1 +
 3 files changed, 9 insertions(+), 2 deletions(-)

diff --git a/src/drdy/nwc_drdyP.fh b/src/drdy/nwc_drdyP.fh
index 895da2e32e..2cde08bdfc 100644
--- a/src/drdy/nwc_drdyP.fh
+++ b/src/drdy/nwc_drdyP.fh
@@ -17,8 +17,10 @@
       Integer natomz
       Parameter (natomz = 50) ! same as in drdyP.fh
       Double Precision atomic_charge, copy_charge
+      Double Precision atomic_atomct, copy_atomct
       Double Precision nwcmass
       Character*16     atomic_labels, copy_labels
       Common /c_nwc_chrg/atomic_charge(natomz), copy_charge(natomz)
+      Common /c_nwc_atct/atomic_atomct(natomz), copy_atomct(natomz)
       Common /c_nwc_labs/atomic_labels(natomz), copy_labels(natomz)
       Common /c_nwc_mass/nwcmass(natomz)
diff --git a/src/drdy/nwc_gen.F b/src/drdy/nwc_gen.F
index c51f416005..21fa885a92 100644
--- a/src/drdy/nwc_gen.F
+++ b/src/drdy/nwc_gen.F
@@ -59,6 +59,9 @@ C
       if (.not.geom_masses_set(geom,natom,nwcmass))
      &      call errquit('nwc_gen:geom_masses_set failed',911,
      &       GEOM_ERR)
+      if (.not.geom_atomct_set(geom,natom,atomic_atomct))
+     &      call errquit('nwc_gen:geom_atomct_set failed',911,
+     &       GEOM_ERR)
 *      if (.not.geom_rtdb_store(my_rtdb,geom,'geometry'))
 *     &      call errquit('nwc_gen: geom_rtdb_store failed',911,
 *     &       RTDB_ERR)
@@ -79,12 +82,13 @@ c
         ncenter = natom
         call dcopy(n3,x,1,dx,1)   ! temporary use of dx 
         call dcopy(ncenter,atomic_charge,1,copy_charge,1)
+        call dcopy(ncenter,atomic_atomct,1,copy_atomct,1)
         do i = 1,ncenter
           copy_labels(i) = atomic_labels(i)
         enddo
-	call dcopy(3*n3,0.d0,0,velocities,1)
+        call dcopy(3*n3,0.d0,0,velocities,1)
         call geom_auto_sym(my_rtdb,geom,dx,
-     &      copy_charge,copy_labels,ncenter,
+     &      copy_charge,copy_labels,copy_atomct,ncenter,
      &      threquiv,groupname,velocities)
         if (op.ne.DRDY_CODE_SPENERGY)
      &    write(luout,10) groupname
diff --git a/src/drdy/ratoms.F b/src/drdy/ratoms.F
index 9eefd59f96..4422c004c7 100644
--- a/src/drdy/ratoms.F
+++ b/src/drdy/ratoms.F
@@ -121,6 +121,7 @@ c store atomic charge (number) and symbol for nwchem
 c
          atomic_charge(iatm) = dble(label(iatm))
          atomic_labels(iatm) = chat(iatm)
+         atomic_atomct(iatm) = 0.0d0
 c        atomic_labels(iatm) = asymb(label(iatm))
 c
 c        read in next atom