Merge pull request #809 from edoapra/june21

updates
nwchemgit · Jun 24, 2023 · 00a22c0 · 00a22c0
2 parents 83629ee + df119cd
commit 00a22c0
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Showing 4 changed files with 74 additions and 12 deletions.
diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix
@@ -225,6 +225,7 @@ do
   echo "     copying input and verified output files"
 
    OUTPUTFILE=${STUB}.out
+   ERRORFILE=${STUB}.err
    INPUTFILE=${STUB}.nw
 
 #
@@ -354,17 +355,17 @@ sync
     if [ $NPROC -gt 0 ]; then
       if [ $NONSTD_MPI -ne 0 ]; then
       if [ -z $USE_SLEEPLOOP ]; then
-          ${MPIRUN} ${NWCHEM} ${INPUTFILE} >& ${OUTPUTFILE}
+          ${MPIRUN} ${NWCHEM} ${INPUTFILE} 2> ${ERRORFILE} 1> ${OUTPUTFILE}
 	else
-          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  $OUTPUTFILE
+          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
 	fi
         runstatus=$?
       else
-        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& $OUTPUTFILE
+          $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
         runstatus=$?
       fi
     else
-       $NWCHEM $INPUTFILE >& $OUTPUTFILE
+       $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
        runstatus=$?
     fi
     [ -f $OUTPUTFILE ] && cp $OUTPUTFILE $TESTOUTPUTS/$OUTPUTFILE
@@ -393,19 +394,19 @@ sync
 #       know what we are doing (i.e. above this script) and simply use that
 #       verbatim. Set MPIRUN_PATH for this purpose, its value is transfered 
 #       to MPIRUN at some point in this script.
-        $MPIRUN $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
+        $MPIRUN $NWCHEM $INPUTFILE  2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
         runstatus=$?
       else
 #       In the case of standard MPI we construct the appropriate command here.
       if [ -z $USE_SLEEPLOOP ]; then
-        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& ${TESTOUTPUTS}/${OUTPUTFILE}
+        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> ${TESTOUTPUTS}/${ERRORFILE} 1> ${TESTOUTPUTS}/${OUTPUTFILE}
       else
-          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  $OUTPUTFILE
+          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  2> $ERRORFILE 1> $OUTPUTFILE
       fi
         runstatus=$?
       fi
     else
-      $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
+      $NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
        runstatus=$?
     fi
 #
@@ -465,6 +466,7 @@ sync
     fi
 
     diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null
+    cat ${ERRORFILE}
     diff1status=$?
 #
   fi

diff --git a/src/ddscf/int_1e_ga.F b/src/ddscf/int_1e_ga.F
@@ -48,6 +48,7 @@ subroutine int_1e_ga(ibas, jbas, g, integ_type, oskel)
 #include "cscfps.fh"
 #include "sym.fh"
 #include "geom.fh"
+#include "util.fh"
 c     
 c     Compute the desired type of integrals (kinetic, potential, overlap)
 c     and ADD them into the given global array.
@@ -68,13 +69,16 @@ subroutine int_1e_ga(ibas, jbas, g, integ_type, oskel)
 c     local variables
 c
       integer type
-      logical dobq
+      integer bad_ovl,adrs,lds,i0,i1,j0,j1
+      logical dobq,oprint_s,oprint_check_s
       character*255 integ_type1
 c
       call ga_sync()
 c
       dobq = geom_extbq_on()
       integ_type1 = integ_type
+      oprint_check_s = util_print('check_s',print_high)
+      oprint_s = util_print('ao overlap',print_debug)
 c
       if (inp_compare(.false., integ_type1, 'potential0')) then
         integ_type1='potential'
@@ -157,6 +161,23 @@ subroutine int_1e_ga(ibas, jbas, g, integ_type, oskel)
          call int_1e_oldga(ibas, jbas, g, integ_type1, oskel)
       end if
 c
+c     overlap: check if offdiagonal elements are 1 -> same basis
+      if(type.eq.3.and.oprint_s) call ga_print(g)
+      if(type.eq.3.and.oprint_check_s) then
+         bad_ovl=0
+         call ga_distribution(g,
+     .     ga_nodeid(), i0, i1, j0, j1)
+         if (i0.gt.0 .and. i0.le.i1) then
+            call ga_access(g, i0, i1, j0, j1, adrs, lds)
+            call int_checks(i0, i1, j0, j1,dbl_mb(adrs),
+     A           bad_ovl)
+         endif
+         call ga_igop(2023,bad_ovl,1, '+')
+         if(bad_ovl.gt.0) then
+            call errquit('int_1e_ga: same basis from S matrix',
+     A           bad_ovl, BASIS_ERR)
+         endif
+      endif
       end
 c
       subroutine int_1e_ooldga(ibas, jbas, g, integ_type, oskel)
@@ -715,3 +736,28 @@ subroutine int_1e_oldga0(ibas, g, type, oskel,
       if (oscfps) call pstat_off(ps_int_1e)
 c     
       end
+      subroutine int_checks(i0, i1, j0, j1, s, sing_vals)
+      implicit none
+#include "stdio.fh"
+      integer i0, i1, j0, j1
+      double precision s(i0:i1,j0:j1)
+      integer sing_vals
+c
+      integer i,j
+      double precision eps
+      parameter(eps=1d-8)
+c
+      if(i0.lt.j0) return
+      do j=j0,j1
+         do i=i0,min(i1,j1)
+            if(i.gt.j) then
+               if (abs(s(i,j)-1d0).lt.eps) then
+                  write(luout,1) i,j
+                  sing_vals=sing_vals+1
+               endif
+            endif
+         enddo
+      enddo
+ 1    format(' basis ',i5,' and ',i5,' are the same')
+      return
+      end
diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh
@@ -62,6 +62,7 @@ else
     else
 	MPIF90=mpif90
         MPICC=mpicc
+	MPICXX=mpicxx
 	#fix include path
 #	FCFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
 #	CFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
@@ -84,6 +85,9 @@ fi
 if [[   -z "${CC}" ]]; then
     CC=cc
 fi
+if [[   -z "${CXX}" ]]; then
+    CXX=c++
+fi
 if [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
     GOTCLANG=1
 else
@@ -140,13 +144,19 @@ if [[  -z "$MPICH_CC"   ]] ; then
     export MPICH_CC="$CC"
 fi
 echo MPICH_CC is "$MPICH_CC"
+if [[  -z "$MPICH_CXX"   ]] ; then
+    export MPICH_CXX="$CXX"
+fi
 #Intel MPI
 if [[  -z "$I_MPI_F90"   ]] ; then
     export I_MPI_F90="$FC"
 fi
 if [[  -z "$I_MPI_CC"   ]] ; then
     export I_MPI_CC="$CC"
 fi
+if [[  -z "$I_MPI_CXX"   ]] ; then
+    export I_MPI_CXX="$CXX"
+fi
 echo I_MPI_F90 is "$I_MPI_F90"
 
 if [[  -z "${FORCETARGET}" ]]; then
@@ -232,7 +242,7 @@ export SCALAPACK_FCFLAGS+="${MYLINK}"
 export LIBS="${MYLINK}"
 export    FC=$MPIF90
 export CC=$MPICC
- FC=$MPIF90 CC=$MPICC ../configure \
+ FC=$MPIF90 CC=$MPICC CXX=$MPICXX ../configure \
     $sixty4_int \
   CFLAGS="$MYCFLAGS" \
   FCFLAGS="$MYFCFLAGS" \
@@ -254,7 +264,7 @@ if [[ "$USE_MANUALCPP" == 1 ]]; then
     echo @@@@ MANUALCPP @@@
     make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90"   -j5
 else
-    make  FC=$MPIF90 CC=$MPICC -j5
+    make  FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j5
 #    make  V=1  FC=$MPIF90 CC=$MPICC -j5
 fi
 

diff --git a/src/libext/libext_utils/cmake.sh b/src/libext/libext_utils/cmake.sh
@@ -29,7 +29,11 @@ get_cmake_release(){
     else
 	curl -L ${CMAKE_URL} -o cmake-${CMAKE_VER}.tar.gz
 	tar xzf cmake-${CMAKE_VER}.tar.gz
-	CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
+	if [[ ${UNAME_S} == "Darwin" ]] ; then
+	    CMAKE=`pwd`/cmake-${CMAKE_VER}-macos-universal/CMake.app/Contents/bin/cmake
+	else
+	    CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
+	fi
     fi
     cd $orgdir