fixing vector.outer.vector behavior

.github/workflows/linux.yml

@@ -8,6 +8,13 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
+      - name: Free up disk space
+        run: |
+          sudo apt-get clean
+          sudo apt-get autoremove -y
+          sudo rm -rf /usr/share/dotnet /usr/local/lib/android /opt/ghc
+          df -h
+
       - name: Checkout repository
         uses: actions/checkout@v4
 
@@ -26,12 +33,23 @@ jobs:
 
       - name: Install GauOpen and create the mqc-install directory
         run: |
-          mkdir gauopen
+          set -e
+          mkdir -p gauopen
           cd gauopen
-          wget http://gaussian.com/g16/gauopen_v2.zip
+          echo "Downloading GauOpen..."
+          curl --http1.1 -L -f \
+            --retry 5 --retry-delay 3 --retry-all-errors \
+            -H "User-Agent: Mozilla/5.0" \
+            -H "Accept: */*" \
+            -o gauopen_v2.zip \
+            https://gaussian.com/g16/gauopen_v2.zip
+          echo "Verifying zip file..."
+          file gauopen_v2.zip
+          unzip -t gauopen_v2.zip > /dev/null
+          echo "Extracting..."
           unzip gauopen_v2.zip
           cd ..
-          mkdir mqc-install
+          mkdir -p mqc-install
 
       - name: Build mqcPack with gfortran
         run: echo -e "yG$GITHUB_WORKSPACE/mqc-install\n-lblas\n-llapack\n$GITHUB_WORKSPACE/gauopen\ny\nn\n" | ./mqc_install && doxygen doc/Doxyfile

examples/fullci/OUTPUT/out

@@ -140,58 +140,6 @@ Complex   =          F
                   1             2
        1     -0.572516      0.000000
        2      0.000000     -0.572319
- Doing O(N**5) integral transformation algorithm
- Transformed MO 2ERIs (aa|aa)
- (  1,  1|  1,  1) =      0.44017177
- (  1,  1|  1,  2) =      0.00000000
- (  1,  1|  2,  1) =      0.00000000
- (  1,  1|  2,  2) =      0.44022069
- (  1,  2|  1,  1) =      0.00000000
- (  1,  2|  1,  2) =      0.33438525
- (  1,  2|  2,  1) =      0.33438525
- (  1,  2|  2,  2) =      0.00000000
- (  2,  1|  1,  1) =      0.00000000
- (  2,  1|  1,  2) =      0.33438525
- (  2,  1|  2,  1) =      0.33438525
- (  2,  1|  2,  2) =      0.00000000
- (  2,  2|  1,  1) =      0.44022069
- (  2,  2|  1,  2) =      0.00000000
- (  2,  2|  2,  1) =      0.00000000
- (  2,  2|  2,  2) =      0.44026964
- Transformed MO 2ERIs (bb|bb)
- (  1,  1|  1,  1) =      0.44017177
- (  1,  1|  1,  2) =      0.00000000
- (  1,  1|  2,  1) =      0.00000000
- (  1,  1|  2,  2) =      0.44022069
- (  1,  2|  1,  1) =      0.00000000
- (  1,  2|  1,  2) =      0.33438525
- (  1,  2|  2,  1) =      0.33438525
- (  1,  2|  2,  2) =      0.00000000
- (  2,  1|  1,  1) =      0.00000000
- (  2,  1|  1,  2) =      0.33438525
- (  2,  1|  2,  1) =      0.33438525
- (  2,  1|  2,  2) =      0.00000000
- (  2,  2|  1,  1) =      0.44022069
- (  2,  2|  1,  2) =      0.00000000
- (  2,  2|  2,  1) =      0.00000000
- (  2,  2|  2,  2) =      0.44026964
- Transformed MO 2ERIs (aa|bb)
- (  1,  1|  1,  1) =      0.44017177
- (  1,  1|  1,  2) =      0.00000000
- (  1,  1|  2,  1) =      0.00000000
- (  1,  1|  2,  2) =      0.44022069
- (  1,  2|  1,  1) =      0.00000000
- (  1,  2|  1,  2) =      0.33438525
- (  1,  2|  2,  1) =      0.33438525
- (  1,  2|  2,  2) =      0.00000000
- (  2,  1|  1,  1) =      0.00000000
- (  2,  1|  1,  2) =      0.33438525
- (  2,  1|  2,  1) =      0.33438525
- (  2,  1|  2,  2) =      0.00000000
- (  2,  2|  1,  1) =      0.44022069
- (  2,  2|  1,  2) =      0.00000000
- (  2,  2|  2,  1) =      0.00000000
- (  2,  2|  2,  2) =      0.44026964
  CI Hamiltonian
    The matrix being printed is hermitian
                   1             2             3             4

highlight.css

@@ -0,0 +1,24 @@
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+

src/Makefile.am

@@ -2,7 +2,7 @@ AM_FCFLAGS = $(MQC_SPECIFIC_FCFLAGS)
 AM_CPPFLAGS = $(MQC_CPPFLAGS)
 lib_LIBRARIES = libmqc.a
 libmqc_a_LIBADD = GauOpen/qcmatrix_4.o GauOpen/qcmatrix_8.o GauOpen/qcmatrixio_4.o GauOpen/qcmatrixio_8.o
-libmqc_a_SOURCES = mqc_general.F03 mqc_binary.F03 mqc_datastructures.F03 mqc_files.F03 mqc_integrals.F03 mqc_algebra.F03 mqc_algebra2.F03 mqc_molecule.F03 mqc_est.F03 mqc_util.c mqc_matwrapper.F03 mqc_gaussian.F03 mqc_FullWavefunction.F03 mqc_interface.F03
-build: mqc_general.$(OBJEXT) mqc_binary.$(OBJEXT) mqc_datastructures.$(OBJEXT) mqc_files.$(OBJEXT) mqc_integrals.$(OBJEXT) mqc_algebra.$(OBJEXT) mqc_algebra2.$(OBJEXT) mqc_molecule.$(OBJEXT) mqc_est.$(OBJEXT) mqc_util.$(OBJEXT) mqc_matwrapper.$(OBJEXT) mqc_gaussian.$(OBJEXT) mqc_FullWavefunction.$(OBJEXT) mqc_interface.$(OBJEXT)
+libmqc_a_SOURCES = mqc_general.F03 mqc_binary.F03 mqc_datastructures.F03 mqc_files.F03 mqc_integrals.F03 mqc_algebra.F03 mqc_algebra2.F03 mqc_molecule.F03 mqc_est.F03 mqc_nef.F03 mqc_util.c mqc_matwrapper.F03 mqc_gaussian.F03 mqc_FullWavefunction.F03 mqc_interface.F03
+build: mqc_general.$(OBJEXT) mqc_binary.$(OBJEXT) mqc_datastructures.$(OBJEXT) mqc_files.$(OBJEXT) mqc_integrals.$(OBJEXT) mqc_algebra.$(OBJEXT) mqc_algebra2.$(OBJEXT) mqc_molecule.$(OBJEXT) mqc_est.$(OBJEXT) mqc_nef.$(OBJEXT) mqc_util.$(OBJEXT) mqc_matwrapper.$(OBJEXT) mqc_gaussian.$(OBJEXT) mqc_FullWavefunction.$(OBJEXT) mqc_interface.$(OBJEXT)