Merge pull request #1161 from edoapra/dplot_d2

dplot updates

QA/doqmtests.mpi

@@ -738,6 +738,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np  cosmo_h2cco2_opt
 let "myexit+=$?"
+./runtests.mpi.unix procs $np  rt_tddft_dplot
+let "myexit+=$?"
 if [[ "$what" != "flaky" ]]; then
     echo
     echo  "the number of failed tests is" $myexit

QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw

@@ -0,0 +1,53 @@
+
+echo
+start both
+
+geometry "system" noautosym
+  O  0.00000000  -0.00001441  -0.34824012
+  H -0.00000000   0.76001092  -0.93285191
+  H  0.00000000  -0.75999650  -0.93290797
+end
+set geometry "system"
+
+basis spherical
+  * library 6-31G
+end
+
+dft
+ xc pbe0
+end
+
+task dft energy
+
+dplot                            
+  gaussian            
+  limitxyz
+  -10 10 101
+  -10 10 101
+  -10 10 101
+end
+
+rt_tddft
+  dt   0.2
+  tmax 0.6                 
+  tag  "driver"
+   field "driver"
+    type gaussian
+    polarization z
+    frequency 0.3768
+    center 393.3
+    width  64.8
+    max    0.0001
+  end
+
+  visualization
+    tstart     0.0
+    tend       0.6
+    treference 0.0
+    dplot
+ end
+
+ excite "system" with "driver"
+end
+
+task dft rt_tddft

src/dplot/ao_rdm_read.F

@@ -48,7 +48,7 @@ c      end
 c
       character*(*) filename
       integer basis
-      integer g_dens(3)
+      integer g_dens
 c
       integer nbf
       integer l_ao_rdm,k_ao_rdm,ok
@@ -73,6 +73,8 @@ c
       ddblsize=MA_sizeof(MT_DBL,1,MT_BYTE)
       call ga_sync()
       ok = 0
+c     check g_dens
+      call ga_check_handle(g_dens, 'ao_dm_read:g_dens not allocated')
       if (ga_nodeid() .eq. 0) then
          open(unitno, status='old', form='unformatted', file=filename,
      $        err=1000)

src/dplot/dplot.F

@@ -505,7 +505,7 @@ c           Read second density matrix from file
                if(.not.ao_rdm_read(File_Mat2,ao_bas_han,g_Dns2(1)))
      1         call errquit('DPlot: ao_rdm_read failed',1,0)
 #else
-            call ao_1prdm_read(nbf,g_dns(2),file_mat2)
+            call ao_1prdm_read(nbf,g_dns2(1),file_mat2)
 #endif
 c
 c              Compute the difference between the density matrices

src/util/ao_1prdm_read.F

@@ -35,6 +35,8 @@ c     Preliminaries
       l_dens = -1               ! An invalid MA handle
 c
       inntsize = MA_sizeof(MT_INT,1,MT_BYTE)
+c     check g_dens
+      call ga_check_handle(g_dens, 'ao_1prmd_r: g_dens not allocated')
       call ga_sync()
       ok = 0
       if (ga_nodeid() .eq. 0) then

travis/run_qas.sh

@@ -132,6 +132,9 @@ fi
   	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co
              cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell gw_symmetry
          fi
+         if [[ ! $(grep -i dplot $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dplot_input/') ]]; then
+  	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs rt_tddft_dplot
+	 fi
      else
 	 echo ' dft_input stubbed'
      fi