Merge pull request #1282 from nwchemgit/dependabot/github_actions/actions/setup-python-7

Bump actions/setup-python from 6 to 7

.github/workflows/check_64_to_32.yml

@@ -19,7 +19,7 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - name: Checkout code
-        uses: actions/checkout@v4
+        uses: actions/checkout@v7
         with:
           show-progress:
           fetch-depth: 1

.github/workflows/docker_actions.yml

@@ -22,31 +22,31 @@ jobs:
     timeout-minutes: 420
     steps:
       - name: Checkout
-        uses: actions/checkout@v4
+        uses: actions/checkout@v7
         with:
           repository: 'nwchemgit/nwchem-dockerfiles'
           fetch-depth: 5
       - name: Setup cache
         id: setup-cache
-        uses: actions/cache@v4
+        uses: actions/cache@v6
         with:
           path: |
             ~/cache
           key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002
       - name: Qemu
         id: qemu
-        uses: docker/setup-qemu-action@v3
+        uses: docker/setup-qemu-action@v4
         with:
-          image: tonistiigi/binfmt:qemu-v6.0.0-10
+          image: tonistiigi/binfmt:qemu-v8.1.5
       - name: Available platforms
         run: |
           echo ${{ steps.qemu.outputs.platforms }}
           docker images
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v3
+        uses: docker/setup-buildx-action@v4
         with:
           driver-opts: |
-              image=moby/buildkit:v0.10.4
+              image=moby/buildkit:v0.18.2
       - name: fetch cache
         if: (steps.setup-cache.outputs.cache-hit == 'true') && ( matrix.folder  != 'helloworld' )
         run: |
@@ -62,7 +62,7 @@ jobs:
         run: |
           echo "cache_hit=N" >> $GITHUB_ENV
       - name: build_schedule
-        uses: docker/build-push-action@v6
+        uses: docker/build-push-action@v7
         with:
           push: false
           context: ${{ matrix.folder }}

.github/workflows/github_actions.yml

@@ -21,7 +21,7 @@ jobs:
       matrix:
         blas: [build_openblas]
         blas_size: [8]
-        os: [ubuntu-20.04, macos-latest]
+        os: [ubuntu-latest, macos-latest, ubuntu-24.04-arm]
         experimental: [false]
         mpi_impl:
           - openmpi
@@ -39,12 +39,8 @@ jobs:
         exclude:
           - os: macos-latest
             mpi_impl: mpich
-            nwchem_modules: "tinyqmpw python"
-          - os: macos-latest
-            mpi_impl: mpich
-            nwchem_modules: "qmandpw qmd"
         include:
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -53,7 +49,7 @@ jobs:
             cc: gcc
             blas: "libopenblas64-openmp-dev"
             blas_size: 8
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -63,7 +59,7 @@ jobs:
             build_plumed: 1
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -74,7 +70,7 @@ jobs:
             blas_size: 4
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -83,25 +79,25 @@ jobs:
             blas: "build_openblas"
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "xtb driver solvation"
-            fc: ifort
+            fc: ifx
             blas: "build_openblas"
             blas_size: 4
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "xtb driver solvation"
-            fc: ifort
+            fc: ifx
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -109,7 +105,7 @@ jobs:
             fc: nvfortran
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: ARMCI
@@ -124,7 +120,7 @@ jobs:
             blas: "libopenblas-pthread-dev"
             fc: gfortran
             blas_size: 4
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -132,21 +128,31 @@ jobs:
             fc: gfortran
             blas: "internal"
             blas_size: 4
-          - os: ubuntu-20.04
+            use_peigs: 1
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "all"
+            fc: gfortran
+            blas: "internal"
+            blas_size: 4
+            use_peigs: 1
+          - os: ubuntu-22.04
             experimental: false
             mpi_impl: mpich
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: gfortran-11
             cc: gcc-11
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: false
             mpi_impl: mpich
             armci_network: MPI-TS
             nwchem_modules: "tce"
             fc: gfortran-11
             cc: gcc-11
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -155,8 +161,9 @@ jobs:
             cc: gcc
             use_libxc: -1
             blas: "internal"
+            use_peigs: 1
             blas_size: 8
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -164,75 +171,62 @@ jobs:
             fc: gfortran-11
             cc: gcc-11
             use_libxc: -1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw python"
             fc: amdflang
             cc: amdclang
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
             nwchem_modules: "tce"
             fc: amdflang
             cc: amdclang
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: intel
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
-            fc: ifort
+            fc: ifx
             use_openmp: 2
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
-            mpi_impl: mpich
+            mpi_impl: build_mpich
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw python"
             fc: nvfortran
             cc: gcc
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: intel
+            armci_network: SOCKETS
+            nwchem_modules: "tce"
+            fc: ifx
+            use_openmp: 2
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: intel
+            armci_network: MPI-PR
+            nwchem_modules: "tinyqmpw python"
+            fc: ifx
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: intel
+            armci_network: MPI-PR
+            nwchem_modules: "tinyqmpw python"
+            fc: ifx
+            use_openmp: 2
           - os: ubuntu-22.04
             experimental: true
             mpi_impl: intel
             armci_network: SOCKETS
             nwchem_modules: "tce"
-            fc: ifort
-            use_openmp: 2
-          - os: ubuntu-22.04
-            experimental: true 
-            mpi_impl: mpich
-            armci_network: MPI-TS
-            nwchem_modules: "tce"
-            fc: flang
-            cc: clang
-          - os: ubuntu-22.04
-            experimental: true 
-            mpi_impl: intel
-            armci_network: MPI-PR
-            nwchem_modules: "tinyqmpw python"
-            fc: ifort
-          - os: ubuntu-22.04
-            experimental: true 
-            mpi_impl: intel
-            armci_network: SOCKETS
-            nwchem_modules: "tce"
-            fc: ifort
-          - os: ubuntu-20.04
-            experimental: true 
-            mpi_impl: intel
-            armci_network: MPI-PR
-            nwchem_modules: "tinyqmpw python"
             fc: ifx
             use_openmp: 2
-          - os: ubuntu-20.04
-            experimental: true 
-            mpi_impl: intel
-            armci_network: SOCKETS
-            nwchem_modules: "tce"
-            fc: ifx
-            use_openmp: 2
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -240,69 +234,77 @@ jobs:
             fc: gfortran
             cc: gcc
             use_libxc: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: ifort
+            fc: ifx
             cc: icx
             use_libxc: 1
           - os: macos-latest
-            experimental: true 
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "all"
+            fc: flang
+            blas: "build_openblas"
+            blas_size: 8
+          - os: macos-latest
+            experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-12
+            fc: gfortran-13
             cc: gcc
             use_libxc: 1
             xcode_version: 15.3
-          - os: macos-14
-            experimental: true 
+          - os: macos-15
+            experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw python"
-            fc: gfortran-13
+            fc: gfortran-14
             use_libxc: 1
             xcode_version: 15.2
-          - os: ubuntu-20.04
-            experimental: true 
+          - os: ubuntu-22.04
+            experimental: true
             mpi_impl: mpich
             armci_network: MPI-PT
             nwchem_modules: "nwdft solvation driver"
             fc: gfortran-10
             cc: gcc-10
             use_simint: 1
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
-            mpi_impl: mpich
+            mpi_impl: build_mpich
             armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
             fc: nvfortran
             cc: gcc
             use_simint: 1
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
-            fc: ifort
+            fc: ifx
             cc: icx
             use_simint: 1
-          - os: ubuntu-20.04
-            experimental: true 
+          - os: ubuntu-22.04
+            experimental: true
             mpi_impl: mpich
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: gfortran-10
             cc: gcc-10
             use_libxc: 1
-          - os: macos-14
-            experimental: true 
+          - os: macos-15
+            experimental: true
             mpi_impl: openmpi
             armci_network: MPI-PR
             nwchem_modules: "qmandpw qmd"
-            fc: gfortran-12
+            fc: gfortran-13
             xcode_version: 15.0.1
           - os: macos-latest
             experimental: true
@@ -316,26 +318,19 @@ jobs:
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
-            nwchem_modules: "tinyqmpw"
-            fc: gfortran-12
-            cc: gcc-12
+            nwchem_modules: "tinyqmpw python"
+            fc: gfortran-14
+            cc: gcc-14
             xcode_version: 15.4
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-13
+            fc: gfortran-14
             blas: "accelerate"
             blas_size: 4
-          - os: macos-12
-            experimental: true
-            mpi_impl: mpich
-            armci_network: MPI-PT
-            nwchem_modules: "nwdft solvation driver"
-            fc: ifort
-            xcode_version: 15.4
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -344,14 +339,14 @@ jobs:
             cc: gcc-10
             use_openmp: 2
             blas: "build_openblas"
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "qmandpw qmd"
-            fc: ifort
+            fc: ifx
             use_openmp: 2
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -366,33 +361,26 @@ jobs:
             nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
             fc: nvfortran
             cc: gcc
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
             fc: gfortran
             cc: gcc
-          - os: ubuntu-22.04
-            experimental: true
-            mpi_impl: mpich
-            armci_network: MPI-TS
-            nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
-            fc: flang
-            cc: clang
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
             fc: ifx
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
-            mpi_impl: mpich
+            mpi_impl: build_mpich
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: flang-new-20
-          - os: ubuntu-22.04
+            fc: flang-20
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -404,7 +392,7 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: flang-new-18
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -422,33 +410,33 @@ jobs:
             cc: gcc
             blas: "brew_openblas"
             blas_size: 4
-          - os: macos-14
+          - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
-            nwchem_modules: "nwdft driver solvation"
-            fc: gfortran
-            cc: gcc
-            blas: "brew_openblas"
-            blas_size: 4
-            xcode_version: 15.0.1
+            nwchem_modules: "all"
+            fc: gfortran-15
+            cc: gcc-15
+            blas: "build_openblas"
+            blas_size: 8
       fail-fast: false
     env:
-        MPI_IMPL: ${{ matrix.mpi_impl }}
-        ARMCI_NETWORK: ${{ matrix.armci_network }}
-        NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
-        USE_SIMINT: ${{ matrix.use_simint }}
-        USE_LIBXC: ${{ matrix.use_libxc }}
-        USE_TBLITE: ${{ matrix.use_tblite }}
-        BUILD_PLUMED: ${{ matrix.build_plumed }}
-        FC: ${{ matrix.fc }}
-        CC: ${{ matrix.cc }}
-        COMEX_MAX_NB_OUTSTANDING: 4
-        SIMINT_MAXAM: 4
-        BLAS_ENV:  ${{ matrix.blas }}
-        BLAS_SIZE:  ${{ matrix.blas_size }}
-        USE_OPENMP:  ${{ matrix.use_openmp }}
-        XCODE_VERSION:  ${{ matrix.xcode_version }}
+      MPI_IMPL: ${{ matrix.mpi_impl }}
+      ARMCI_NETWORK: ${{ matrix.armci_network }}
+      NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
+      USE_PEIGS: ${{ matrix.use_peigs }}
+      USE_SIMINT: ${{ matrix.use_simint }}
+      USE_LIBXC: ${{ matrix.use_libxc }}
+      USE_TBLITE: ${{ matrix.use_tblite }}
+      BUILD_PLUMED: ${{ matrix.build_plumed }}
+      FC: ${{ matrix.fc }}
+      CC: ${{ matrix.cc }}
+      COMEX_MAX_NB_OUTSTANDING: 4
+      SIMINT_MAXAM: 4
+      BLAS_ENV: ${{ matrix.blas }}
+      BLAS_SIZE: ${{ matrix.blas_size }}
+      USE_OPENMP: ${{ matrix.use_openmp }}
+      XCODE_VERSION: ${{ matrix.xcode_version }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
       - name: pkg cleanup
@@ -457,44 +445,44 @@ jobs:
           if [[ $(uname -s) == "Linux" ]]; then
           ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
           dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
-          sudo apt-get purge -y azure-cli || true
-          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
-          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
-          if [[ $ubuntu_ver == "20.04" ]]; then
-          sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
-          sudo apt-get purge -y hhvm
-          sudo apt-get purge -y libgl1-mesa-dri
-          fi
-          if [[ $ubuntu_ver == "22.04" ]]; then
-          sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
-          fi
+          sudo apt-get purge -y firefox || true
+          sudo apt-get purge -y microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox || true
+          sudo apt-get purge -y azure-cli || tru
+          sudo apt-get purge -y google-cloud-cli|| true
+          sudo apt-get purge -y temurin-*jdk openjdk-*
+          sudo apt-get purge -y llvm-*-dev
           sudo apt-get -y clean
-          sudo apt-get autoremove -y 
+          sudo apt-get autoremove -y
           dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           df -h
           fi
         shell: bash
       - name: Checkout code
-        uses: actions/checkout@v4
+        uses: actions/checkout@v7
         with:
           show-progress:
           fetch-depth: 200
       - name: Install Python
-        uses: actions/setup-python@v5
+        uses: actions/setup-python@v7
         with:
           python-version: "3.12"
       - name: Get Instruction
         id: get-simd
         run: |
+          ./travis/cpuinfo.sh
           echo "simd=$(./travis/guess_simd.sh)" >> $GITHUB_ENV
+          echo "microarch=$(cat /tmp/microarch_$(id -u).txt)" >> $GITHUB_ENV
+          if [[ ! -z $USE_OPENMP ]]; then
+          echo "openmp=-openmp$USE_OPENMP" >> $GITHUB_ENV
+          fi
         shell: bash
       - name: Setup cache
         id: setup-cache
-        uses: actions/cache@v4
+        uses: actions/cache@v6
         with:
           path: |
             ~/cache
-          key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}-nwchemcache-v003
+          key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.openmp }}${{ env.simd }}${{ env.microarch}}-nwchemcache-v003
       - name: build environment
         run: |
           pwd
@@ -504,6 +492,11 @@ jobs:
         if: steps.setup-cache.outputs.cache-hit == 'true'
         run: |
           ./travis/cache_fetch.sh
+      - name: get external files
+        if: steps.setup-cache.outputs.cache-hit != 'true'
+        run: |
+          mkdir -p ~/cache
+          NWCHEM_TOP=$(pwd) ./contrib/getfiles.nwchem ~/cache
       - name: compile
         id: compile
         run: |
@@ -515,20 +508,17 @@ jobs:
         run: |
           ./travis/compile_check.sh
       - name: store cache
+        if: ${{ (steps.setup-cache.outputs.cache-hit != 'true') }}
         run: |
           ./travis/cache_store.sh
       - name: qa_test
         id: qa_test
         if: steps.compile.conclusion == 'success'
         run: |
+          if [[ $FC != 'nvfortran' && ${{ env.microarch}} != 'Zen4' ]]; then
           ./travis/run_qas.sh
+          fi
       - name: Check if QA testing has failed
-#        if: steps.qa_test.outcome == 'failure' || steps.qa_test.outcome == 'cancelled'
-        if: ${{ failure() }} &&  steps.qa_test.outcome == 'failure'
+        if: ${{ failure() &&  steps.qa_test.outcome == 'failure' }}
         run: |
           ./travis/check_qas.sh
-  
-
-
-
-     

.github/workflows/github_actions_archs.yml

@@ -1,150 +0,0 @@
-name: NWChem_CI_archs
-
-on:
-  push:
-    paths-ignore:
-      - .gitlab-ci.yml
-  pull_request:
-  release:
-  schedule:
-    - cron: '0 0 * * SUN'
-  repository_dispatch:
-    types: [backend_automation]
-  workflow_dispatch:
-jobs:
-  build_archs:
-    if: |
-      github.event_name == 'schedule' ||
-      (!contains(github.event.head_commit.message, 'ci skip') && (contains(github.event.head_commit.message, 'do_extra_archs')||github.event_name == 'workflow_dispatch'))
-    runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        include:
-          - arch: aarch64
-            distro_short: ubuntu
-            distro: ubuntu20.04
-            ftarget: " TARGET=ARMV8"
-            blas: "build_openblas"
-            scalapack: "off"
-            nwchem_modules: "tinyqmpw"
-            mpi_impl: "openmpi"
-            fc: "gfortran"
-          - arch: aarch64
-            distro_short: ubuntu
-            distro: ubuntu20.04
-            ftarget: " TARGET=ARMV8"
-            blas: "build_openblas"
-            scalapack: "off"
-            nwchem_modules: "tinyqmpw"
-            mpi_impl: "mpich"
-            fc: "nvfortran"
-          - arch: ppc64le
-            distro_short: ubuntu
-            distro: ubuntu20.04
-            blas: "build_openblas"
-            scalapack: "on"
-            ftarget: " TARGET=POWER8"
-            nwchem_modules: "tinyqmpw"
-            mpi_impl: "openmpi"
-            fc: "gfortran"
-
-      fail-fast: false
-    steps: 
-      - name: Setup cache
-        id: setup-cache
-        uses: actions/cache@v4
-        with:
-          path: |
-            ~/cache
-          key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v009
-      - uses: actions/checkout@v4
-        name: Checkout
-        with:
-          fetch-depth: 40
-      - name: tools_checkout
-        run: |
-          ls -l
-          cd src/tools
-          ./get-tools-github
-          cd ..
-          make USE_INTERNALBLAS=y nwchem_config NWCHEM_MODULES="${{ matrix.nwchem_modules }}"
-      - name: reconfig when needed
-        if: steps.setup-cache.outputs.cache-hit != 'true'
-        run: |
-          cd src
-          make USE_INTERNALBLAS=y nwchem_config NWCHEM_MODULES="nwdft driver solvation"
-      - uses: uraimo/run-on-arch-action@v2
-        name: Build and Test NWChem
-        id: build
-        with:
-          arch: ${{ matrix.arch }}
-          distro: ${{ matrix.distro }}
-          # Not required, but speeds up builds
-          githubToken: ${{ github.token }}
-          # Create cached/volume directories on host
-          setup: |
-            mkdir -p ~/cache
-          # Mount the ~/cache directory as  ..nwchem/cache in the container
-          dockerRunArgs: |
-            --volume "${HOME}/cache:/home/runner/work/nwchem/nwchem/cache"
-          #environment      
-          env: |
-            FORCETARGET: ${{ matrix.ftarget }}
-            COMEX_MAX_NB_OUTSTANDING: 4
-            SIMINT_MAXAM: 4
-            MPI_IMPL: ${{ matrix.mpi_impl }}
-            ARMCI_NETWORK: MPI-TS
-            FC: ${{ matrix.fc }}
-            DISTR: ${{ matrix.distro_short }}
-            BLAS_ENV:  ${{ matrix.blas }}
-            SCALAPACK_ENV:  ${{ matrix.scalapack }}
-            DEBIAN_FRONTEND: noninteractive
-          shell: /bin/sh
-          install: |
-            case "${{ matrix.distro }}" in
-            ubuntu*|jessie|stretch|buster)
-            apt-get update -q -y 
-            ln -fs /usr/share/zoneinfo/America/Los_Angeles /etc/localtime
-            export DEBIAN_FRONTEND=noninteractive
-            apt-get install -y tzdata apt-utils
-            dpkg-reconfigure --frontend noninteractive tzdata
-            DEBIAN_FRONTEND=noninteractive apt-get install -q -y sudo git  gfortran curl wget unzip perl rsync python3-dev python-dev cmake libnuma1
-            ;;
-            fedora*)
-            dnf -y update
-            dnf -y install git  which sudo curl wget unzip openblas-serial64  perl python3-devel gcc-gfortran unzip cmake patch time
-            ;;
-            esac
-          run: |
-            pwd
-            df
-            ls -lrt
-            uname -a
-            lscpu
-            ./travis/build_env.sh
-            echo ' done build_env '
-            mkdir -p cache/libext/lib || true
-            mkdir -p src/libext/lib || true
-            ls -Rl src/libext || true
-            ls -lRrt cache
-            df cache
-            rsync -av cache/libext/lib/* src/libext/lib/.   || true
-            echo "cache fetched"
-            ls -Rl cache/libext/lib/ ||true
-            ./travis/compile_nwchem.sh
-            echo ' done compiling'
-            rsync -av src/libext/lib/*  cache/libext/lib/. || true
-            echo "cache stored"
-            ls -l cache/libext/lib/
-            ./travis/run_qas.sh
-      
-      - name: Cache check
-        run: |
-          pwd
-          echo HOME is $HOME || true
-          ls -l ~/  || true
-          ls -Rl ~/cache || true
-          ls -l ~/ || true
-          ls -l ~/work/  || true
-          ls -l ~/work/nwchem  || true
-          

.github/workflows/lint_python.yml

@@ -11,8 +11,8 @@ jobs:
   lint_python:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v4
-      - uses: actions/setup-python@v5
+      - uses: actions/checkout@v7
+      - uses: actions/setup-python@v7
         with:
           python-version: '3.12.3'
       - run: pip install --upgrade pip wheel

.github/workflows/nwchem_releasetar.yaml

@@ -10,17 +10,53 @@ on:
         type: choice
         options:
           - nightly
-          - 7.2.3
+          - 7.2.4
+          - 7.3.0
+          - 7.3.1
+          - 7.3.2
+          - 7.3.3
+      branch:
+        description: 'branch of NWChem repository'
+        required: true
+        default: 'master'
+        type: choice
+        options:
+          - master
+          - hotfix/release-7-2-0
+          - release-7-3-0
+          - hotfix/release-7-3-0
 
 jobs:
   do_tar:
     runs-on: ubuntu-latest
     steps:
+      - name: Checkout code
+        uses: actions/checkout@v7
+        with:
+          show-progress:
+          fetch-depth: 200
+      - name: check if tag exists
+        run: |
+          echo "checking if branch" ${{ github.event.inputs.branch }} "exists"
+          ls -lart
+          env
+          if ! git ls-remote --exit-code --heads \
+          origin \
+          refs/heads/${{ github.event.inputs.branch }}
+          then
+              echo branch is not there
+              git checkout -b ${{ github.event.inputs.branch }}
+              git push origin  ${{ github.event.inputs.branch }}
+          else
+              echo branch is there
+          fi
+          cd $HOME
       - name: install pkg
         run: |
           sudo apt-get install -y curl make perl bash bzip2 tar gzip openmpi-bin
       - name: grab script
         run: |
+          env|grep GITHUB
           curl -LJO https://raw.githubusercontent.com/$GITHUB_REPOSITORY_OWNER/nwchem/$GITHUB_REF_NAME/contrib/git.nwchem/dotar_release.sh
           chmod +x ./dotar_release.sh
       - name: generate date
@@ -32,18 +68,18 @@ jobs:
           echo "tmpdir_name=temp.${{ env.input_date }}" >>  $GITHUB_ENV
       - name: run script
         run: |
-          ./dotar_release.sh ${{ github.event.inputs.nwchem_version }} ${{ env.input_date }}
+          ./dotar_release.sh ${{ github.event.inputs.nwchem_version }} ${{ env.input_date }} ${{ github.event.inputs.branch }}
       - name: check tempdir
         run: |
           ls -lrt ${{ env.tmpdir_name }}/*tar*
       - name: Upload artifacts
-        uses: actions/upload-artifact@v4
+        uses: actions/upload-artifact@v7
         with:
           name: nwchem-tarball
           path: ${{ env.tmpdir_name }}/*tar*
       - if: github.event.inputs.release_version == 'nightly'
         name: Nightly
-        uses: softprops/action-gh-release@v2
+        uses: softprops/action-gh-release@v3
         with:
           prerelease: true
           name: nightly
@@ -52,11 +88,11 @@ jobs:
           fail_on_unmatched_files: true
       - if: github.event.inputs.release_version != 'nightly'
         name: Release 
-        uses: softprops/action-gh-release@v2
+        uses: softprops/action-gh-release@v3
         with:
           prerelease: true
           draft: true
-          name: ${{ github.event.inputs.nwchem_version }}
+          name: NWChem ${{ github.event.inputs.nwchem_version }}
           tag_name: v${{ github.event.inputs.nwchem_version }}-release
           files: ${{ env.tmpdir_name }}/*tar*
           fail_on_unmatched_files: true

QA/doafewqmtests.mpi

@@ -59,6 +59,7 @@ fi
 ./runtests.mpi.unix procs $np localize-ibo-aa
 ./runtests.mpi.unix procs $np localize-ibo-allyl
 ./runtests.mpi.unix procs $np localize-pm-allyl
+./runtests.mpi.unix procs $np localize-pm-aa
 #
 #--- relativity tests
 ./runtests.mpi.unix procs $np x2c-h2se

QA/dolibxctests.mpi

@@ -41,5 +41,9 @@ let "myexit+=$?"
 ./runtests.mpi.unix procs $np libxc_scanl
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np libxc_waterdimer_bmk
+let "myexit+=$?"
+./runtests.mpi.unix procs $np libxc_h2o_cf22d
+let "myexit+=$?"
+./runtests.mpi.unix procs $np libxc_ch3_cf22d
 fi
 exit $myexit

QA/doqmtests.mpi

@@ -92,6 +92,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_siosi3
 let "myexit+=$?"
+./runtests.mpi.unix procs $np adft_he2+
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np adft_siosi3
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_cr2
@@ -192,6 +194,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np tddft_ac_co
 let "myexit+=$?"
+./runtests.mpi.unix procs $np h2o_bnl2007_tddft
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_xdm1
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np natom_iorb
@@ -342,6 +346,10 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np cho_bp_props
 let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_hyperf_zno
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_hyperf_zno6bq
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np prop_cg_nh3_b3lyp
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np localize-ibo-aa
@@ -350,6 +358,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np localize-pm-allyl
 let "myexit+=$?"
+./runtests.mpi.unix procs $np localize-pm-aa
+let "myexit+=$?"
 #
 #--- range-separated functionals tests
 ./runtests.mpi.unix procs $np acr-camb3lyp-cdfit
@@ -575,6 +585,9 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np gw_symmetry
 let "myexit+=$?"
+# BSE
+./runtests.mpi.unix procs $np bse_ethene
+let "myexit+=$?"
 # x2c
 ./runtests.mpi.unix procs $np x2c-h2se
 let "myexit+=$?"
@@ -598,13 +611,15 @@ let "myexit+=$?"
 ./runtests.mpi.unix procs $np bare_ecps
 let "myexit+=$?"
 if [[ ! -z "${BUILD_ELPA}" ]]; then
-./runtests.mpi.unix procs $np siosi3_elpa
+./runtests.mpi.unix procs $np dft_siosi3_elpa
 let "myexit+=$?"
 fi
 ./runtests.mpi.unix procs $np dft_formaldehyde_mom
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_boron_imom
 let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_napht_masvp
+let "myexit+=$?"
 #--- if we only want quick tests get out now!
 if [[ "$what" == "fast" ]]; then
     echo
@@ -648,6 +663,8 @@ let "myexit+=$?"
 # superheavy elements check
 ./runtests.mpi.unix procs $np dft_tennessine
 let "myexit+=$?"
+./runtests.mpi.unix procs $np ecp_freq
+let "myexit+=$?"
 #
 ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
 let "myexit+=$?"
@@ -711,6 +728,24 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np udft_aoresp
 let "myexit+=$?"
+./runtests.mpi.unix procs $np water/water_md
+let "myexit+=$?"
+./runtests.mpi.unix procs $np water/water_pme
+let "myexit+=$?"
+./runtests.mpi.unix procs $np ethanol/ethanol_md
+let "myexit+=$?"
+./runtests.mpi.unix procs $np ethanol/ethanol_ti
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/aal
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/bpx
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/caa
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/fsc
+let "myexit+=$?"
+./runtests.mpi.unix procs $np trypsin/trypsin_md
+let "myexit+=$?"
 echo 'The following  tests require few processors but a lot of time'
 ./runtests.mpi.unix procs $np ch4cl_zts
 let "myexit+=$?"
@@ -726,7 +761,17 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np H2COWat_VEMExc_CISHF
 let "myexit+=$?"
-./runtests.mpi.unix procs $np p2ta-vem
+./runtests.mpi.unix procs $np p2ta-vem-ri
+let "myexit+=$?"
+./runtests.mpi.unix procs $np bsse_sodft
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_nio_r2scan
+let "myexit+=$?"
+./runtests.mpi.unix procs $np  cosmo_h2cco2_opt
+let "myexit+=$?"
+./runtests.mpi.unix procs $np  rt_tddft_dplot
+let "myexit+=$?"
+./runtests.mpi.unix procs $np  metagga_li4h4_1_m05_0
 let "myexit+=$?"
 if [[ "$what" != "flaky" ]]; then
     echo

QA/nwparse.pl

@@ -312,7 +312,7 @@ foreach $filename (@FILES_TO_PARSE) {
 	}
         if (! $sgroup) {
 	if (/Total/ && /energy/) {
-	 if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /PSPW/ || /WFN1/ || /xTB/ ) {
+	 if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /WFN1/ || /xTB/ ) {
 		if ($debug) {print "\ndebug: $_";}
 		@line_tokens = split(' ');
 		$num_line_tokens = @line_tokens;
@@ -335,6 +335,30 @@ foreach $filename (@FILES_TO_PARSE) {
 	}
 	}
         if (! $sgroup) {
+	if (/Total/ && /energy/) {
+	 if ( /PSPW/  ) {
+		if ($debug) {print "\ndebug: $_";}
+		@line_tokens = split(' ');
+		$num_line_tokens = @line_tokens;
+		if ($debug) {
+		    print "debug:line_tokens: @line_tokens \n";
+		    print "debug:number     : $num_line_tokens \n";
+		}
+		for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
+		    if (! $quiet) {
+			printf "%s ", @line_tokens[$itok];
+		    }
+		    printf FILE_OUTPUT "%s ", @line_tokens[$itok];
+		}
+#                                                    *** Assumes $itok was incremented above
+		if (! $quiet) {
+		    printf "%.5f\n", set_to_digits(@line_tokens[$itok],4);
+		}
+		printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],4);
+	    }
+	}
+	}
+        if (! $sgroup) {
 	if (/total/ && /energy/) {
 	    if ( /MBPT/ || /LCCD/ || /CCD/ || /LCCSD/ || /CCSD/ || /CCSDT/ || /CCSDTQ/ || /QCISD/ || /CISD/ || /CISDT/ || /CISDTQ/ ) {
 		if ($debug) {print "\ndebug: $_";}

QA/runtests.mpi.unix

@@ -32,7 +32,8 @@
 export HYDRA_DEBUG=0
 # find memory leaks using  this glibc feature that
 # initialized memory blocks to non-zero values
-if [[ -z "${USE_ASAN}" ]]; then
+#if [[ -z "${USE_ASAN}"  ]] && [[ "${FC}" != "flang-new-20"  ]]; then
+if [[ -z "${USE_ASAN}"  ]]; then
     export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
 fi    
 source ./qa_funcs.sh
@@ -242,9 +243,11 @@ do
      md_test_run=0
   fi
 #MV
-
+  sync
   if [ ! -f $TESTDIR/$INPUTFILE ]; then
-    echo failed: cannot access $TESTDIR/$INPUTFILE
+      echo failed: cannot access $TESTDIR/$INPUTFILE
+      echo directory content
+      printf "$(ls -lrt $TESTDIR) \n"
     overall_status=1
     continue
   fi
@@ -336,6 +339,7 @@ sync
         runstatus=$?
       else
           $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
+	  sync
         runstatus=$?
       fi
     else
@@ -432,6 +436,13 @@ sync
       set overall_status = 1
       continue
     fi
+    # delete @GW lines for BSE tests
+    if [[ `grep -c 'NWChem BSE Module' ${STUB}.out` > 0 ]] ; then
+	rm -f sort.new
+	cat ${STUB}.ok.out.nwparse |grep -v @GW > sort.new && mv sort.new ${STUB}.ok.out.nwparse
+	rm -f sort.new
+	cat ${STUB}.out.nwparse |grep -v @GW > sort.new && mv sort.new ${STUB}.out.nwparse
+    fi
     #check if output is from EOMCCSD, since EOMCCSD output is non-deterministic
     if [[ `grep -c EOMCCSD ${STUB}.out.nwparse` > 0 ]] ; then
 	rm -f sort.new

QA/tests/bare_ecps/bare_ecps.nw

@@ -141,4 +141,4 @@ dft
     xc becke88 lyp
     maxiter 100
 end
-task dft energy gradient
+task dft gradient

QA/tests/bse_ethene/bse_ethene.nw

@@ -0,0 +1,45 @@
+title "ethene BSE"
+memory total 2000 mb
+start
+
+set lindep:n_dep 0
+
+geometry
+H 0.000000 0.923274 1.238289
+H 0.000000 -0.923274 1.238289
+H 0.000000 0.923274 -1.238289
+H 0.000000 -0.923274 -1.238289
+C 0.000000 0.000000 0.668188
+C 0.000000 0.000000 -0.668188
+end
+
+basis "ao basis" spherical bse
+ * library aug-cc-pvtz
+end
+
+basis "ri basis" spherical bse
+ * library aug-cc-pvtz-rifit
+end
+
+dft
+  direct
+  xc pbe0
+  tolerances acccoul 10
+  convergence energy 1d-8
+  grid fine
+end
+
+gw
+  evgw 5
+  method analytic
+  states alpha occ -1 vir -1
+end
+
+task gw
+
+bse
+ nroots 12
+ method davidson
+end
+
+task bse

QA/tests/bsse_sodft/bsse_sodft.nw

@@ -0,0 +1,127 @@
+start 
+
+geometry 
+  Ra      0.44112072      1.06625414      0.40297364
+   O      1.57481988     -0.66570916     -0.89280916
+   O      1.50039128     -1.64161292      1.11637279
+   O     -2.21724142     -2.67822297      0.25046637
+   O     -1.22301820     -0.68530359      0.52622599
+   C      1.19554877     -1.59874464     -0.08580611
+   C      0.03135780     -2.44530395     -0.55066596
+   H      0.16250172     -3.50248862     -0.32141090
+   H     -0.05260122     -2.31432742     -1.63550306
+   C     -1.26910927     -1.93154054      0.12183222
+end
+
+basis spherical 
+ Ra s
+ 1.174730E+01  1.388300E-02 -2.387000E-03  0.000000E+00  0.000000E+00
+ 7.338780E+00 -1.038390E-01  2.731800E-02  0.000000E+00  0.000000E+00
+ 4.585540E+00  2.822150E-01 -8.981400E-02  0.000000E+00  0.000000E+00
+ 1.700550E+00 -7.370750E-01  2.774530E-01  0.000000E+00  0.000000E+00
+ 4.192610E-01  8.827450E-01 -4.619600E-01  0.000000E+00  0.000000E+00
+ 1.985340E-01  4.498920E-01 -3.389120E-01  1.000000E+00  0.000000E+00
+ 4.823600E-02  1.151500E-02  7.175600E-01  0.000000E+00  0.000000E+00
+ 2.013700E-02 -2.424000E-03  5.147290E-01  0.000000E+00  1.000000E+00
+ Ra p
+ 7.842400E+00 -8.652000E-03  2.053000E-03  0.000000E+00
+ 4.887000E+00  4.426400E-02 -1.167300E-02  0.000000E+00
+ 1.713100E+00 -2.499090E-01  7.158700E-02  0.000000E+00
+ 4.303400E-01  6.353660E-01 -2.082420E-01  0.000000E+00
+ 1.838000E-01  4.899730E-01 -2.214380E-01  0.000000E+00
+ 4.836300E-02  4.619900E-02  5.170550E-01  0.000000E+00
+ 1.938200E-02 -8.439000E-03  6.171140E-01  1.000000E+00
+ Ra d
+ 2.892610E-01  2.749660E-01  0.000000E+00
+ 9.429200E-02  5.213390E-01  0.000000E+00
+ 3.016700E-02  4.301910E-01  1.000000E+00
+ O library cc-pvdz
+ C library cc-pvdz
+ H library cc-pvdz
+ bqRa s
+ 1.174730E+01  1.388300E-02 -2.387000E-03  0.000000E+00  0.000000E+00
+ 7.338780E+00 -1.038390E-01  2.731800E-02  0.000000E+00  0.000000E+00
+ 4.585540E+00  2.822150E-01 -8.981400E-02  0.000000E+00  0.000000E+00
+ 1.700550E+00 -7.370750E-01  2.774530E-01  0.000000E+00  0.000000E+00
+ 4.192610E-01  8.827450E-01 -4.619600E-01  0.000000E+00  0.000000E+00
+ 1.985340E-01  4.498920E-01 -3.389120E-01  1.000000E+00  0.000000E+00
+ 4.823600E-02  1.151500E-02  7.175600E-01  0.000000E+00  0.000000E+00
+ 2.013700E-02 -2.424000E-03  5.147290E-01  0.000000E+00  1.000000E+00
+ bqRa p
+ 7.842400E+00 -8.652000E-03  2.053000E-03  0.000000E+00
+ 4.887000E+00  4.426400E-02 -1.167300E-02  0.000000E+00
+ 1.713100E+00 -2.499090E-01  7.158700E-02  0.000000E+00
+ 4.303400E-01  6.353660E-01 -2.082420E-01  0.000000E+00
+ 1.838000E-01  4.899730E-01 -2.214380E-01  0.000000E+00
+ 4.836300E-02  4.619900E-02  5.170550E-01  0.000000E+00
+ 1.938200E-02 -8.439000E-03  6.171140E-01  1.000000E+00
+ bqRa d
+ 2.892610E-01  2.749660E-01  0.000000E+00
+ 9.429200E-02  5.213390E-01  0.000000E+00
+ 3.016700E-02  4.301910E-01  1.000000E+00
+ bqO library O cc-pvdz
+ bqC library C cc-pvdz
+ bqH library H cc-pvdz
+end
+
+
+dft
+ direct
+end
+
+bsse
+  mon ra 1 
+  charge 2
+  mon malonate 2 3 4 5 6 7 8 9 10
+  charge -2
+end
+ecp
+Ra nelec 78 
+Ra ul
+2      1.00000000              0.000000000
+Ra S
+2     4.050730190             84.553966136
+2     2.183125393              6.570871174
+Ra P
+2     4.912257494             52.355105424
+2     5.028625662            104.705297690
+2     2.274507705              8.945169440
+2     1.776652685             18.106864155
+Ra D 
+2     1.863529799              5.300115757
+2     1.603971106              7.970570122
+2     0.690407250              1.680466360
+2     0.732716750              2.824510060
+Ra F
+2     8.103105878              6.519691354
+2     7.869446766              9.510581379
+2     1.394055589             -2.922060062
+2     1.337145152             -3.657363669
+Ra G 
+2     1.857939793             -5.335911193
+2     1.821609586             -6.450124889
+end
+#task dft energy
+
+so
+Ra P
+2     4.912257494           -104.710210847 
+2     5.028625662            104.705297690 
+2     2.274507705            -17.890338879
+2     1.776652685             18.106864155
+Ra D 
+2     1.863529799             -5.300115757 
+2     1.603971106              5.313713415
+2     0.690407250             -1.680466360
+2     0.732716750              1.883006707
+Ra F 
+2     8.103105878             -4.346460903
+2     7.869446766              4.755290690 
+2     1.394055589              1.948040042
+2     1.337145152             -1.828681835
+Ra G 
+2     1.857939793              2.667955597 
+2     1.821609586             -2.580049956 
+end
+
+task sodft energy

QA/tests/ch3_m06-hf/ch3_m06-hf.nw

@@ -1,7 +1,7 @@
 echo
 title "M06-HF/6-31+G* CH3 force "
 
-start ch3
+start 
 
 geometry
      C     0.000000    0.000000    0.000000

QA/tests/ch3f-lc-wpbe/ch3f-lc-wpbe.nw

@@ -1,5 +1,5 @@
 echo
-start ch3f-lc-wpbe
+start 
 title ch3f-lc-wpbe
 
 geometry notrans noautoz units angstrom nocenter

QA/tests/ch3f-lc-wpbeh/ch3f-lc-wpbeh.nw

@@ -1,5 +1,5 @@
 echo
-start ch3f-lc-wpbeh
+start
 title ch3f-lc-wpbeh
 
 geometry notrans noautoz units angstrom nocenter

QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_cosmo_efg_1
+start 
 title ch3f_cosmo_efg_1
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_cosmo_efg_2
+start
 title ch3f_cosmo_efg_2
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_notrans_bq
+start
 title ch3f_notrans_bq
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_notrans_cosmo_dat
+start
 title ch3f_notrans_cosmo
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_trans_bq
+start 
 title ch3f_trans_bq
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw

@@ -1,5 +1,5 @@
 echo
-start ch3f_trans_cam_nmr
+start
 
 title ch3f_trans_cam_nmr
 

QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw

@@ -1,5 +1,5 @@
 echo
-start ch3f_trans_cosmo_dat
+start
 
 title ch3f_trans_cosmo
 

QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_zora_shielding
+start
 
 title "ch3f_zora_shielding"
 

QA/tests/ch3oh-transden/ch3oh-transden.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3oh-transden
+start
 title ch3oh-transden
 
 

QA/tests/ch3radical_rot/ch3radical_rot.nw

@@ -1,7 +1,7 @@
 
 echo
 
-start ch3radical_rot
+start
 title ch3radical_rot
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3radical_rot_mp/ch3radical_rot_mp.nw

@@ -2,7 +2,7 @@
 
 echo
 
-start ch3radical_rot_mp
+start
 title ch3radical_rot_mp
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3radical_unrot/ch3radical_unrot.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3radical_unrot
+start
 title ch3radical_unrot
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3radical_unrot_mp
+start
 title ch3radical_unrot_mp
 
 geometry noautoz units angstrom nocenter

QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw

@@ -0,0 +1,82 @@
+echo
+
+start 
+
+geometry
+    o      0.00000000    -1.11909860    -0.09529177
+    o      0.00000000     1.11909860    -0.09529177
+    c      0.00000000     0.00000000     0.66838924
+    c      0.00000000     0.00000000     1.99717688
+    h      0.00000000    -0.92756722     2.53578926
+    h      0.00000000     0.92756722     2.53578926
+end
+
+charge -2
+
+basis spherical
+  * library 6-31g*
+end
+
+title "new potential"
+
+cosmo
+potcorr true
+ificos 1 ; minbem 3
+do_gasphase f
+end
+
+driver
+maxiter 99
+ clear
+end
+dft
+xc hfexch
+end
+task dft optimize
+
+title "old potential"
+geometry 
+    o      0.00000000    -1.11909860    -0.09529177
+    o      0.00000000     1.11909860    -0.09529177
+    c      0.00000000     0.00000000     0.66838924
+    c      0.00000000     0.00000000     1.99717688
+    h      0.00000000    -0.92756722     2.53578926
+    h      0.00000000     0.92756722     2.53578926
+end
+
+cosmo
+potcorr false
+ do_gasphase f
+ificos 1 ; minbem 3
+print cosmo_energies
+end
+
+driver
+ clear
+end
+
+
+task scf optimize ignore
+title "GEPOL cavity"
+geometry 
+    o      0.00000000    -1.11909860    -0.09529177
+    o      0.00000000     1.11909860    -0.09529177
+    c      0.00000000     0.00000000     0.66838924
+    c      0.00000000     0.00000000     1.99717688
+    h      0.00000000    -0.92756722     2.53578926
+    h      0.00000000     0.92756722     2.53578926
+end
+
+cosmo
+ do_gasphase f
+ do_cosmo_ks
+ cavity ses
+ ndiv xfine
+end
+unset cosmo:ptcor
+driver
+ clear
+end
+
+
+task scf optimize ignore

QA/tests/cosmo_h3co/cosmo_h3co.nw

@@ -1,6 +1,6 @@
 echo
 
-start h3co_dat
+start
 
 geometry
     o      0.00000000     0.00000000     0.27851507

QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.nw

@@ -1,6 +1,6 @@
 echo
 
-start h3co_dat
+start
 
 geometry
     o      0.00000000     0.00000000     0.27851507

QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.nw

@@ -1,6 +1,6 @@
 echo
 
-start h3cona_dat
+start 
 
 geometry
     o      0.00000000     0.00000000     0.27851507

QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw

@@ -2,37 +2,54 @@ echo
 start dft_zorahyperf_zno6bq
 title dft_zorahyperf_zno6bq
 
-
+charge -10
 geometry 
-symmetry c4
+#symmetry c4
 zn 0. 0. 0.
 O  2. 0. 0
-O -2. 0. 0
+O1 -2. 0. 0
 O  0. 2. 0.
-O  0. -2. 0.
+O1  0. -2. 0.
 O  0. 0. 2.1
-O  0. 0. -2.1 
-bqZn  4.  0.  0. charge 1d-20
-bqZn -4.  0.  0. charge 1d-20
-bqZn  0.  4.  0. charge 1d-20
-bqZn  0. -4.  0. charge 1d-20
-bqZn  0.  0. -4.2 charge 1d-20
-bqZn  0.  0.  4.2 charge 1d-20
+O1  0. 0. -2.1
+bq_zn  4.  0.  0.  charge 1d-20
+bq_zn -4.  0.  0.  charge 1d-20
+bq_zn  0.  4.  0.  charge 1d-20
+bq_zn  0. -4.  0.  charge 1d-20
+bq_zn  0.  0. -4.2  charge 1d-20
+bq_zn  0.  0.  4.2  charge 1d-20
 end
-charge -10
-BASIS "ao basis" spherical 
-* library def2-svp
+
+basis bse spherical
+zn library stuttgart_rsc_1997
+O library def2-svp
 end
-set tolguess 1d-3
-charge 0
+
+ecp bse
+zn library stuttgart_rsc_1997
+bq_zn nelec 10
+bq_zn ul
+2       1.000000000            0.000000000
+bq_zn S
+2      34.150000000          399.987282000
+2      14.590000000           85.485655000
+bq_zn P
+2      39.780000000          277.148960000
+2      14.950000000           69.052205000
+bq_zn D
+2      43.800000000          -34.149349000
+2      14.980000000           -3.291831000
+end
+
+
 dft
  direct
  mult 3
  xc pbe0
- grid xfine
- tolerances tight
+ grid fine
  convergence energy 1d-8 lshift 0.
- end
+ maxiter 99
+end
 task dft
 set dft:no_prune t
 relativistic

QA/tests/dft_napht_masvp/dft_napht_masvp.nw

@@ -0,0 +1,34 @@
+ echo
+start 
+ title "naphthalene in ma-SVP basis set" 
+
+ geometry# units au  
+  C      2.4044      0.7559      0.0000
+  C      2.4328     -0.6584      0.0000
+  C      1.2672     -1.3753      0.0000
+  C      0.0142     -0.7050      0.0000
+  C     -0.0142      0.7048      0.0000
+  C      1.2108      1.4252      0.0000
+  C     -1.2672      1.3754      0.0000
+  C     -2.4328      0.6585      0.0000
+  C     -2.4043     -0.7558      0.0000
+  C     -1.2108     -1.4254      0.0000
+  H      3.3509      1.3062      0.0000
+  H      3.4006     -1.1703      0.0000
+  H      1.2810     -2.4710      0.0000
+  H      1.1803      2.5206      0.0000
+  H     -1.2808      2.4710      0.0000
+  H     -3.4008      1.1701      0.0000
+  H     -3.3508     -1.3060      0.0000
+  H     -1.1805     -2.5207      0.0000
+ end  
+ 
+ basis "ao basis" spherical
+   * library ma-svp
+ end
+
+ dft
+   xc M06-2X
+ end
+
+ task dft optimize

QA/tests/dft_nio_r2scan/dft_nio_r2scan.nw

@@ -0,0 +1,105 @@
+echo
+
+start  bq_nio
+
+charge -18
+
+geometry o noprint noautosym
+  O 0 0 0
+  symmetry c2v
+end
+geometry ni noprint  noautosym noautoz
+  bq 0 0 -2.1 charge +0.5
+  Ni 0 0 0
+  bq 0 0  2.1 charge +0.5
+  symmetry c2v
+end
+
+geometry  nio_old units angstrom noautoz noprint noautosym
+  bqn    0     2.1   0.0 charge +2
+  bqn    0    -2.1   0.0 charge +2
+  bqn   2.1    0.0   0.0 charge +2
+  bqn  -2.1    0.0   0.0 charge +2
+   O     0     0     0
+   Ni    0     0     2.1
+  bq     0     2.1   2.1 charge -2
+  bq     0    -2.1   2.1 charge -2
+  bq    2.1    0     2.1 charge -2
+  bq   -2.1    0     2.1 charge -2
+  bq     0     0     4.2 charge -2
+   Ni    0     0    -2.1
+  bq     0     2.1  -2.1 charge -2
+  bq     0    -2.1  -2.1 charge -2
+  bq    2.1    0    -2.1 charge -2
+  bq   -2.1    0    -2.1 charge -2
+  bq     0     0    -4.2 charge -2
+  symmetry c2v
+end
+
+
+basis "ao basis" spherical
+  ni library "Wachters+f"
+  o library "DZP (Dunning)"
+END
+
+dft
+  direct
+  mulliken
+  mult 1
+  odft
+  xc hfexch
+  convergence energy 1d-8
+end
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult 3
+  vectors input atomic output  nia.mos
+end
+task dft ignore
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult -3
+  vectors input atomic output  nib.mos
+end
+task dft ignore
+
+set geometry o
+charge -2
+dft
+  odft
+  mult 1
+  vectors input atomic output  o.mos
+end
+task dft ignore
+
+charge -10
+set geometry nio_old
+dft
+  mult 1
+  odft
+  vectors input fragment o.mos \
+    nia.mos nib.mos output nio.mos
+  iterations 100
+end
+
+task dft energy 
+
+dft
+ vectors input nio.mos output nwxc.mos
+ xc r2scan
+end
+
+task dft
+
+dft
+ vectors input nio.mos output libxc.mos
+ xc mgga_c_r2scan 1.0 mgga_x_r2scan 1.0
+end
+
+task dft

QA/tests/dft_nio_r2scanl/dft_nio_r2scanl.nw

@@ -0,0 +1,113 @@
+echo
+
+start  bq_nio
+
+charge -18
+
+geometry o noprint noautosym
+  O 0 0 0
+  symmetry c2v
+end
+geometry ni noprint  noautosym noautoz
+  bq 0 0 -2.1 charge +0.5
+  Ni 0 0 0
+  bq 0 0  2.1 charge +0.5
+  symmetry c2v
+end
+
+geometry  nio_old units angstrom noautoz noprint noautosym
+  bqn    0     2.1   0.0 charge +2
+  bqn    0    -2.1   0.0 charge +2
+  bqn   2.1    0.0   0.0 charge +2
+  bqn  -2.1    0.0   0.0 charge +2
+   O     0     0     0
+   Ni    0     0     2.1
+  bq     0     2.1   2.1 charge -2
+  bq     0    -2.1   2.1 charge -2
+  bq    2.1    0     2.1 charge -2
+  bq   -2.1    0     2.1 charge -2
+  bq     0     0     4.2 charge -2
+   Ni    0     0    -2.1
+  bq     0     2.1  -2.1 charge -2
+  bq     0    -2.1  -2.1 charge -2
+  bq    2.1    0    -2.1 charge -2
+  bq   -2.1    0    -2.1 charge -2
+  bq     0     0    -4.2 charge -2
+  symmetry c2v
+end
+
+
+basis "ao basis" spherical
+  ni library "Wachters+f"
+  o library "DZP (Dunning)"
+END
+
+dft
+  direct
+  mulliken
+  mult 1
+  odft
+  xc hfexch
+  convergence energy 1d-8
+end
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult 3
+  vectors input atomic output  nia.mos
+end
+task dft ignore
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult -3
+  vectors input atomic output  nib.mos
+end
+task dft ignore
+
+set geometry o
+charge -2
+dft
+  odft
+  mult 1
+  vectors input atomic output  o.mos
+end
+task dft ignore
+
+charge -10
+set geometry nio_old
+dft
+  mult 1
+  odft
+  vectors input fragment o.mos \
+    nia.mos nib.mos output nio.mos
+  iterations 100
+end
+
+task dft energy 
+
+
+dft
+ vectors input nio.mos output libxc.mos
+ xc mgga_c_r2scan 1.0 mgga_x_r2scan 1.0
+end
+
+#task dft
+
+dft
+ vectors input nio.mos output nwxc.mos
+ xc r2scanl
+end
+
+task dft
+
+dft
+ vectors input nio.mos output libxc.mos
+ xc mgga_c_r2scanl 1.0 mgga_x_r2scanl 1.0
+end
+
+task dft 

QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw

@@ -5,7 +5,7 @@ echo
 title "ch4_2"
 
 
-start ch4_2
+start
 
 geometry units angstroms noautoz
  C 0.00000000 0.00000000 1.78977169

QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.nw

@@ -5,7 +5,7 @@ echo
 title "ch4_2"
 
 
-start ch4_2
+start
 
 geometry units angstroms noautoz
  C 0.00000000 0.00000000 1.78977169

QA/tests/ecp_freq/ecp_freq.nw

@@ -0,0 +1,27 @@
+start
+title "ECP frequency test"
+
+echo
+geometry  noautoz
+    Cd  0.  0. -0.73
+    C   0.  0.  1.46
+    O   0.  0.  2.6
+ symmetry c2v
+end
+
+DFT
+  xc xpbe96 cpbe96
+  mult 3
+noprint "final vectors analysis" multipole
+end
+
+BASIS spherical
+  * library def2-tzvpp
+end
+
+ECP
+  Cd library def2-ecp
+end
+set int:txs:limxmem 28299536
+task dft optimize
+task dft freq

QA/tests/et_zn_dimer/et_zn_dimer.nw

@@ -44,8 +44,7 @@ geometry zn_r5
 end
 
 basis "ao basis" spherical
- Zn1   library "ahlrichs vdz"
- Zn2   library "ahlrichs vdz"
+ zn   library "ahlrichs vdz"
 end
 
 charge 0

QA/tests/etf_hcons/etf_hcons.nw

@@ -11,7 +11,7 @@ iterations 1000
 end
 
 
-geometry nocenter noautosym noautoz
+geometry  noautoz
   C        0.93300        0.53200       -1.40700
   H        1.44900        0.44900       -2.39500
   O        0.72500        1.63600       -0.86500

QA/tests/ethanol/ethanol_ti.tst

@@ -2,29 +2,29 @@ Iteration        =          0
 Energy           =    0.000E+00
 
 Iteration        =          0
-Energy           =   -8.957E+03
+Energy           =   -8.944E+03
 
 Iteration        =          0
-Energy           =   -8.961E+03
+Energy           =   -8.948E+03
 
 Iteration        =          0
-Energy           =   -8.955E+03
+Energy           =   -8.942E+03
 
 Iteration        =          0
-Energy           =   -8.957E+03
+Energy           =   -8.942E+03
 
 Iteration        =          0
-Energy           =   -8.957E+03
+Energy           =   -8.945E+03
 
 Iteration        =          0
-Energy           =   -8.956E+03
+Energy           =   -8.942E+03
 
 Iteration        =          0
-Energy           =   -8.959E+03
+Energy           =   -8.946E+03
 
 Iteration        =          0
-Energy           =   -8.964E+03
+Energy           =   -8.951E+03
 
 Iteration        =          0
-Energy           =   -8.957E+03
+Energy           =   -8.943E+03
 

QA/tests/gw_closedshell/gw_closedshell.nw

@@ -35,11 +35,8 @@ end
 
 gw
  core
- eta 0.01
  method cdgw
  states alpha occ 7
- solver newton 15
- convergence 0.001 ev
 end
 
 task dft gw
@@ -52,27 +49,8 @@ end
 gw
  core
  first 4
- eta 0.01
- method cdgw 128
- solver newton 15
+ method cdgw
  states alpha occ 4
- convergence 0.001 ev
-end
-
-task dft gw
-
-dft
- noscf
-end
-
-unset gw:first
-
-gw
- core
- eta 0.01
- solver newton 15
- states alpha occ 7
- convergence 0.001 ev
 end
 
 task dft gw

QA/tests/gw_closedshell/gw_closedshell.out

@@ -1,4 +1,5 @@
- argument  1 = gw_closedshell.nw
+ argument  1 = /people/meji656/calculations/bse/QA/gw_closedshell.nw
+  NWChem w/ OpenMP: maximum threads =    1
 
 
 
@@ -21,11 +22,11 @@ H   2.5025    -1.2628    -0.0022
 H   0.9511    -2.0241    -0.0008
 end
 
-basis "ao basis" spherical
+basis "ao basis" bse spherical
  * library cc-pvdz
 end
 
-basis "cd basis" spherical
+basis "cd basis" bse spherical
  * library cc-pvdz-rifit
 end
 
@@ -40,11 +41,8 @@ end
 
 gw
  core
- eta 0.01
  method cdgw
  states alpha occ 7
- solver newton 15
- convergence 0.001 ev
 end
 
 task dft gw
@@ -57,27 +55,8 @@ end
 gw
  core
  first 4
- eta 0.01
- method cdgw 128
- solver newton 15
+ method cdgw
  states alpha occ 4
- convergence 0.001 ev
-end
-
-task dft gw
-
-dft
- noscf
-end
-
-unset gw:first
-
-gw
- core
- eta 0.01
- solver newton 15
- states alpha occ 7
- convergence 0.001 ev
 end
 
 task dft gw
@@ -88,7 +67,7 @@ task dft gw
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.3.0
              --------------------------------------------------------
 
 
@@ -96,7 +75,7 @@ task dft gw
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2020
+                              Copyright (c) 1994-2025
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -121,21 +100,21 @@ task dft gw
            Job information
            ---------------
 
-    hostname        = dmejiar-VirtualBox
-    program         = nwchem
-    date            = Fri Feb  4 04:13:35 2022
+    hostname        = dc004
+    program         = /qfs/people/meji656/software/nwchem.bse/bin/LINUX64/nwchem
+    date            = Thu Oct 16 10:34:35 2025
 
-    compiled        = Fri_Feb_04_04:04:58_2022
-    source          = /home/dmejiar/Software/nwchem_gfortran_gw
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3497-g0c7e480c37
-    ga revision     = 5.8.1
-    use scalapack   = T
-    input           = gw_closedshell.nw
+    compiled        = Thu_Oct_16_10:07:15_2025
+    source          = /qfs/people/meji656/software/nwchem.bse
+    nwchem branch   = 7.3.0
+    nwchem revision = v7.2.0-beta1-1624-g0dc011d0a0
+    ga revision     = 5.9.2
+    use scalapack   = F
+    input           = /people/meji656/calculations/bse/QA/gw_closedshell.nw
     prefix          = gw_closedshell.
     data base       = ./gw_closedshell.db
     status          = startup
-    nproc           =        2
+    nproc           =        7
     time left       =     -1s
 
 
@@ -143,10 +122,10 @@ task dft gw
            Memory information
            ------------------
 
-    heap     =   65536000 doubles =    500.0 Mbytes
-    stack    =   65535997 doubles =    500.0 Mbytes
-    global   =  131072000 doubles =   1000.0 Mbytes (distinct from heap & stack)
-    total    =  262143997 doubles =   2000.0 Mbytes
+    heap     =     65535998 doubles =      500.0 Mbytes
+    stack    =     65535995 doubles =      500.0 Mbytes
+    global   =    131072000 doubles =     1000.0 Mbytes (distinct from heap & stack)
+    total    =    262143993 doubles =     2000.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -311,9 +290,6 @@ task dft gw
 
 
 
-  library name resolved from: environment
-  library file name is: </home/dmejiar/Software/nwchem_gfortran_gw/src/basis/libraries.bse/>
-  
 
 
  Summary of "ao basis" -> "" (spherical)
@@ -323,9 +299,6 @@ task dft gw
  *                          cc-pvdz                   on all atoms 
 
 
-  library name resolved from: environment
-  library file name is: </home/dmejiar/Software/nwchem_gfortran_gw/src/basis/libraries.bse/>
-  
 
 
  Summary of "cd basis" -> "" (spherical)
@@ -337,8 +310,8 @@ task dft gw
 
   pbe96 is a nonlocal functional; adding pw91lda local functional. 
 
-                               NWChem GW@DFT Module
-                               --------------------
+                                 NWChem GW Module
+                                 ----------------
 
 
                                GW Trifluoroacetamide
@@ -796,48 +769,48 @@ task dft gw
  HOMO         =      -0.354463
  LUMO         =       0.023799
 
-   Time after variat. SCF:      1.2
+   Time after variat. SCF:      0.8
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:         4898880.
             This is reduced with Schwarz screening to:         3084900.
-            Incore requires a per proc buffer size of:         1377181.
+            Incore requires a per proc buffer size of:          398581.
           Minimum dble words available (all nodes) is:       131060988
-                   This is reduced (for later use) to:       130785792
-                      proc 0 Suggested buffer size is:         1377181
-                         Max Suggested buffer size is:         1377181
+                   This is reduced (for later use) to:       130844112
+                      proc 0 Suggested buffer size is:          398581
+                         Max Suggested buffer size is:          398581
                               no. integral batches is:            1000
 
           Incore memory use for 3-center 2e- integrals is turned off. 
-   Time prior to 1st pass:      1.2
+   Time prior to 1st pass:      0.8
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       65.53            65525792
-          Stack Space remaining (MW):       65.54            65535156
+           Heap Space remaining (MW):       65.53            65525790
+          Stack Space remaining (MW):       65.54            65535148
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -506.2138586363 -8.41D+02  1.85D-02  2.46D+00     5.4
- d= 0,ls=0.0,diis     2   -505.9428729180  2.71D-01  1.15D-02  5.90D+00     9.7
- d= 0,ls=0.0,diis     3   -506.4729357426 -5.30D-01  2.21D-03  1.04D-01    13.9
- d= 0,ls=0.0,diis     4   -506.4807116964 -7.78D-03  8.40D-04  2.68D-02    18.1
- d= 0,ls=0.0,diis     5   -506.4832631842 -2.55D-03  1.27D-04  5.68D-04    23.8
+ d= 0,ls=0.0,diis     1   -506.2138586373 -8.41D+02  1.85D-02  2.46D+00     1.3
+ d= 0,ls=0.0,diis     2   -505.9428729965  2.71D-01  1.15D-02  5.90D+00     1.9
+ d= 0,ls=0.0,diis     3   -506.4729357440 -5.30D-01  2.21D-03  1.04D-01     2.4
+ d= 0,ls=0.0,diis     4   -506.4807116867 -7.78D-03  8.40D-04  2.68D-02     3.0
+ d= 0,ls=0.0,diis     5   -506.4832631820 -2.55D-03  1.27D-04  5.68D-04     3.7
   Resetting Diis
- d= 0,ls=0.0,diis     6   -506.4833170187 -5.38D-05  4.21D-05  2.12D-05    29.7
- d= 0,ls=0.0,diis     7   -506.4833201162 -3.10D-06  2.25D-05  3.93D-06    36.1
- d= 0,ls=0.0,diis     8   -506.4833202140 -9.77D-08  9.51D-06  4.40D-06    42.1
+ d= 0,ls=0.0,diis     6   -506.4833170167 -5.38D-05  4.21D-05  2.12D-05     4.4
+ d= 0,ls=0.0,diis     7   -506.4833201141 -3.10D-06  2.25D-05  3.93D-06     5.2
+ d= 0,ls=0.0,diis     8   -506.4833202118 -9.77D-08  9.51D-06  4.40D-06     5.9
 
 
-         Total DFT energy =     -506.483320213950
-      One electron energy =    -1365.175909550851
-           Coulomb energy =      581.765579688889
-    Exchange-Corr. energy =      -58.042890125742
+         Total DFT energy =     -506.483320211761
+      One electron energy =    -1365.175909547848
+           Coulomb energy =      581.765579681333
+    Exchange-Corr. energy =      -58.042890118999
  Nuclear repulsion energy =      334.969899773753
 
- Numeric. integr. density =       56.000003719920
+ Numeric. integr. density =       56.000003716419
 
-     Total iterative time =     40.9s
+     Total iterative time =      5.1s
 
 
 
@@ -870,32 +843,36 @@ task dft gw
      2   0 0 2    -28.307350    -52.360374    -52.360374     76.413398
 
   
-                      ***********************
-                      ***      GW@DFT     ***
-                      ***********************
+                             ***********************
+                             ***        GW       ***
+                             ***********************
   
 
                  Memory Information
                  ------------------
-          Available GA per process is           999.9 MBs
+          Available GA per process is          1000.0 MBs
           Available stack per process is        500.0 MBs
           Available heap per process is         499.9 MBs
 
           Peak memory in Initialization
-              Peak GA per process is                  5.6 MBs
+              Peak GA per process is                  1.6 MBs
               Peak stack per process is               0.1 MBs
-              Peak heap per process is                6.5 MBs
+              Peak heap per process is                2.9 MBs
               Memory not in MA per process            0.0 MBs
 
           Peak memory in CDGW Calculation
-              Peak GA per process is                  7.0 MBs
+              Peak GA per process is                  2.0 MBs
               Peak stack per process is               2.7 MBs
-              Peak heap per process is                2.1 MBs
+              Peak heap per process is                1.3 MBs
               Memory not in MA per process            0.0 MBs
 
           Computing 2-center integrals
           Computing Inverse Cholesky factor
           Computing 3-center integrals
+   Transform ERIs
+   Distribute ERIs
+   Read inverse
+   Orthogonalize ERIs
           Computing Vxc
           Computing Sigma_x
           Computing W(iw) on the imaginary grid
@@ -904,28 +881,28 @@ task dft gw
                   Alpha Orbitals
           State     Energy (eV)     Error (eV)
           -----------------------------------
-@GW         1       -695.048           0.000
-@GW         2       -694.653           0.000
-@GW         3       -694.648           0.000
-@GW         4       -538.987           0.000
-@GW         5       -408.010           0.000
-@GW         6       -300.254           0.000
-@GW         7       -296.783           0.000
+@GW         1       -695.046           0.002
+@GW         2       -694.650           0.002
+@GW         3       -694.645           0.002
+@GW         4       -538.980           0.006
+@GW         5       -408.006           0.001
+@GW         6       -300.252           0.002
+@GW         7       -296.781           0.002
 
      GW Timing Statistics
    ------------------------
    Init.   :          0.1s
-     ERIs  :          0.7s
+     ERIs  :          0.2s
      Distr.:          0.0s
-     Vxc   :          4.9s
+     Vxc   :          0.5s
    Vmo     :          0.0s
-   iW      :          2.8s
+   iW      :          0.9s
    I_n     :          0.0s
-   R_n     :          1.1s
-   GW total:          9.6s
+   R_n     :          0.2s
+   GW total:          2.0s
 
 
- Task  times  cpu:       51.4s     wall:       51.6s
+ Task  times  cpu:        7.6s     wall:        7.6s
 
 
                                 NWChem Input Module
@@ -933,8 +910,8 @@ task dft gw
 
 
 
-                               NWChem GW@DFT Module
-                               --------------------
+                                 NWChem GW Module
+                                 ----------------
 
 
                                GW Trifluoroacetamide
@@ -1034,34 +1011,34 @@ task dft gw
 
  Loading old vectors from job with title :
 
-GW Trifluoroacetamide
+W vals
 
-   Time after variat. SCF:     51.9
+   Time after variat. SCF:      8.0
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:         4898880.
             This is reduced with Schwarz screening to:         3084900.
-            Incore requires a per proc buffer size of:         1377181.
+            Incore requires a per proc buffer size of:          398581.
           Minimum dble words available (all nodes) is:       131060988
-                   This is reduced (for later use) to:       130586152
-                      proc 0 Suggested buffer size is:         1377181
-                         Max Suggested buffer size is:         1377181
+                   This is reduced (for later use) to:       130644472
+                      proc 0 Suggested buffer size is:          398581
+                         Max Suggested buffer size is:          398581
                               no. integral batches is:            1000
 
           Incore memory use for 3-center 2e- integrals is turned off. 
-   Time prior to 1st pass:     51.9
+   Time prior to 1st pass:      8.0
 
 
-         Total DFT energy =     -506.483320618786
-      One electron energy =    -1365.176616645610
-           Coulomb energy =      581.766179275143
-    Exchange-Corr. energy =      -58.042783022072
+         Total DFT energy =     -506.483320616637
+      One electron energy =    -1365.176616647789
+           Coulomb energy =      581.766179277314
+    Exchange-Corr. energy =      -58.042783019915
  Nuclear repulsion energy =      334.969899773753
 
- Numeric. integr. density =       56.000003720190
+ Numeric. integr. density =       56.000003716815
 
-     Total iterative time =      5.9s
+     Total iterative time =      0.7s
 
 
 
@@ -1094,32 +1071,36 @@ GW Trifluoroacetamide
      2   0 0 2    -28.307350    -52.360374    -52.360374     76.413398
 
   
-                      ***********************
-                      ***      GW@DFT     ***
-                      ***********************
+                             ***********************
+                             ***        GW       ***
+                             ***********************
   
 
                  Memory Information
                  ------------------
-          Available GA per process is           999.9 MBs
+          Available GA per process is          1000.0 MBs
           Available stack per process is        500.0 MBs
           Available heap per process is         499.9 MBs
 
           Peak memory in Initialization
-              Peak GA per process is                  5.6 MBs
+              Peak GA per process is                  1.6 MBs
               Peak stack per process is               0.1 MBs
-              Peak heap per process is                6.5 MBs
+              Peak heap per process is                2.9 MBs
               Memory not in MA per process            0.0 MBs
 
           Peak memory in CDGW Calculation
-              Peak GA per process is                  7.0 MBs
+              Peak GA per process is                  2.0 MBs
               Peak stack per process is               2.7 MBs
-              Peak heap per process is                1.5 MBs
+              Peak heap per process is                1.2 MBs
               Memory not in MA per process            0.0 MBs
 
           Computing 2-center integrals
           Computing Inverse Cholesky factor
           Computing 3-center integrals
+   Transform ERIs
+   Distribute ERIs
+   Read inverse
+   Orthogonalize ERIs
           Computing Vxc
           Computing Sigma_x
           Computing W(iw) on the imaginary grid
@@ -1128,249 +1109,25 @@ GW Trifluoroacetamide
                   Alpha Orbitals
           State     Energy (eV)     Error (eV)
           -----------------------------------
-@GW         4       -538.987           0.000
-@GW         5       -408.010           0.000
-@GW         6       -300.254           0.000
-@GW         7       -296.783           0.000
+@GW         4       -538.980           0.006
+@GW         5       -408.006           0.001
+@GW         6       -300.252           0.002
+@GW         7       -296.781           0.002
 
      GW Timing Statistics
    ------------------------
    Init.   :          0.1s
-     ERIs  :          0.8s
+     ERIs  :          0.2s
      Distr.:          0.0s
-     Vxc   :          4.9s
+     Vxc   :          0.5s
    Vmo     :          0.0s
-   iW      :          1.6s
+   iW      :          0.9s
    I_n     :          0.0s
-   R_n     :          0.6s
-   GW total:          8.0s
+   R_n     :          0.1s
+   GW total:          1.8s
 
 
- Task  times  cpu:       14.1s     wall:       14.1s
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-
-                               NWChem GW@DFT Module
-                               --------------------
-
-
-                               GW Trifluoroacetamide
-
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                               GW Trifluoroacetamide
-
-
-
-
- Summary of "ao basis" -> "ao basis" (spherical)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- F                          cc-pvdz                  6       14   3s2p1d
- O                          cc-pvdz                  6       14   3s2p1d
- N                          cc-pvdz                  6       14   3s2p1d
- C                          cc-pvdz                  6       14   3s2p1d
- H                          cc-pvdz                  3        5   2s1p
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     9
-          No. of electrons :    56
-           Alpha electrons :    28
-            Beta electrons :    28
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  50
-          This is a Direct SCF calculation.
-          AO basis - number of functions:   108
-                     number of shells:    48
-          A Charge density fitting basis will be used.
-          CD basis - number of functions:   420
-                     number of shells:   138
-          Convergence on energy requested:  1.00D-06
-          Convergence on density requested:  1.00D-05
-          Convergence on gradient requested:  5.00D-04
-
-              XC Information
-              --------------
-                     Hartree-Fock (Exact) Exchange  0.450          
-          PerdewBurkeErnzerhof Exchange Functional  0.550          
-            Perdew 1991 LDA Correlation Functional  1.000 local    
-           PerdewBurkeErnz. Correlation Functional  1.000 non-local
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          F                   0.50       49          11.0       434
-          O                   0.60       49           9.0       434
-          N                   0.65       49           8.0       434
-          C                   0.70       49          10.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   433
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho:  1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul:  1.00D-12
-
-
- Loading old vectors from job with title :
-
-GW Trifluoroacetamide
-
-   Time after variat. SCF:     66.0
-
-      3 Center 2 Electron Integral Information
-      ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:         4898880.
-            This is reduced with Schwarz screening to:         3084900.
-            Incore requires a per proc buffer size of:         1377181.
-          Minimum dble words available (all nodes) is:       131060988
-                   This is reduced (for later use) to:       130586152
-                      proc 0 Suggested buffer size is:         1377181
-                         Max Suggested buffer size is:         1377181
-                              no. integral batches is:            1000
-
-          Incore memory use for 3-center 2e- integrals is turned off. 
-   Time prior to 1st pass:     66.0
-
-
-         Total DFT energy =     -506.483320619392
-      One electron energy =    -1365.176616645610
-           Coulomb energy =      581.766179275142
-    Exchange-Corr. energy =      -58.042783022677
- Nuclear repulsion energy =      334.969899773753
-
- Numeric. integr. density =       56.000003721840
-
-     Total iterative time =      5.9s
-
-
-
- center of mass
- --------------
- x =   0.05046829 y =   0.11377991 z =   0.00004386
-
- moments of inertia (a.u.)
- ------------------
-         724.808949354496           0.000000000000           0.000000000000
-           0.000000000000         484.336918953950          -0.000000000000
-           0.000000000000          -0.000000000000         886.538753836127
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -28.000000    -28.000000     56.000000
-
-     1   1 0 0     -1.489094     -0.744547     -0.744547     -0.000000
-     1   0 1 0     -0.546971     -0.273486     -0.273486      0.000000
-     1   0 0 1      0.000605      0.000302      0.000302      0.000000
-
-     2   2 0 0    -27.181301    -96.832025    -96.832025    166.482750
-     2   1 1 0      4.886093     -1.980672     -1.980672      8.847437
-     2   1 0 1      0.002838     -0.001223     -0.001223      0.005284
-     2   0 2 0    -26.258758   -158.160655   -158.160655    290.062553
-     2   0 1 1     -0.001360     -0.006340     -0.006340      0.011320
-     2   0 0 2    -28.307350    -52.360374    -52.360374     76.413398
-
-  
-                      ***********************
-                      ***      GW@DFT     ***
-                      ***********************
-  
-
-                 Memory Information
-                 ------------------
-          Available GA per process is           999.9 MBs
-          Available stack per process is        500.0 MBs
-          Available heap per process is         499.9 MBs
-
-          Peak memory in Initialization
-              Peak GA per process is                  5.6 MBs
-              Peak stack per process is               0.1 MBs
-              Peak heap per process is                6.5 MBs
-              Memory not in MA per process            0.0 MBs
-
-          Peak memory in AFF Calculation
-              Peak GA per process is                 27.6 MBs
-              Peak stack per process is              38.3 MBs
-              Peak heap per process is                0.0 MBs
-              Memory not in MA per process           38.3 MBs
-
-          Computing 2-center integrals
-          Computing Inverse Cholesky factor
-          Computing 3-center integrals
-          Computing V_xc ... 
-          Computing Sigma_x
-          Computing RPA polarizability
-          Solving quasiparticle equations
-
-                  Alpha Orbitals
-          State     Energy (eV)     Error (eV)
-          -----------------------------------
-@GW         1       -695.048           0.000
-@GW         2       -694.652           0.000
-@GW         3       -694.648           0.000
-@GW         4       -538.986           0.000
-@GW         5       -408.009           0.000
-@GW         6       -300.254           0.000
-@GW         7       -296.783           0.000
-
-     GW Timing Statistics
-   ------------------------
-   Init.   :          0.1s
-     ERIs  :          0.7s
-     Distr.:          0.0s
-     Vxc   :          4.7s
-   Sigma_x :          0.0s
-   RPA     :          2.6s
-   Wmn     :          0.1s
-   Sigma_c :          0.0s
-   GW total:          8.4s
-
-
- Task  times  cpu:       14.3s     wall:       14.4s
+ Task  times  cpu:        2.6s     wall:        2.6s
 
 
                                 NWChem Input Module
@@ -1390,11 +1147,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        28	        56
+	maximum number of blocks	        28	        62
 	current total bytes		         0	         0
-	maximum total bytes		  25980280	  80584200
-	maximum total K-bytes		     25981	     80585
-	maximum total M-bytes		        26	        81
+	maximum total bytes		  22153480	  30740728
+	maximum total K-bytes		     22154	     30741
+	maximum total M-bytes		        23	        31
 
 
                                      CITATION
@@ -1430,24 +1187,25 @@ MA usage statistics:
 
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
-   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
-     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
-       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
-       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
-      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
-        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
-      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
-      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+        E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez,
+        N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong,
+       T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
+     J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec,
+      K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami,
+       A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein,
+    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
+        A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer,
+     M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl,
+   J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:       79.8s     wall:       80.2s
+ Total times  cpu:       10.5s     wall:       10.5s

QA/tests/gw_openshell/gw_openshell.nw

@@ -24,35 +24,18 @@ end
 dft
  odft
  mult 2
- xc pbe96
+ xc pbe0
  direct
  grid fine nodisk
- tolerances accCoul 14
+ tolerances accCoul 12
  convergence energy 1d-8
  noprint "final vectors analysis"
 end
 
 gw
- eta 0.001
  method cdgw
- solver newton 20
  states alpha occ 5 vir 5
  states beta occ 5 vir 5
- convergence 0.001 ev
-end
-
-task dft gw
-
-dft
- noscf
-end
-
-gw
- eta 0.001
- solver newton 20
- states alpha occ 5 vir 5
- states beta occ 5 vir 5
- convergence 0.001 ev
 end
 
 task dft gw

QA/tests/gw_openshell/gw_openshell.out

@@ -1,4 +1,5 @@
- argument  1 = gw_openshell.nw
+ argument  1 = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw
+  NWChem w/ OpenMP: maximum threads =    1
 
 
 
@@ -17,11 +18,11 @@ H   2.5025    -1.2628    -0.0022
 H   0.9511    -2.0241    -0.0008
 end
 
-basis "ao basis" spherical
+basis "ao basis" bse spherical
  * library cc-pvdz
 end
 
-basis "cd basis" spherical
+basis "cd basis" bse spherical
  * library cc-pvdz-rifit
 end
 
@@ -29,35 +30,18 @@ end
 dft
  odft
  mult 2
- xc pbe96
+ xc pbe0
  direct
  grid fine nodisk
- tolerances accCoul 14
+ tolerances accCoul 12
  convergence energy 1d-8
  noprint "final vectors analysis"
 end
 
 gw
- eta 0.001
  method cdgw
- solver newton 20
  states alpha occ 5 vir 5
  states beta occ 5 vir 5
- convergence 0.001 ev
-end
-
-task dft gw
-
-dft
- noscf
-end
-
-gw
- eta 0.001
- solver newton 20
- states alpha occ 5 vir 5
- states beta occ 5 vir 5
- convergence 0.001 ev
 end
 
 task dft gw
@@ -69,7 +53,7 @@ task dft gw
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.3.0
              --------------------------------------------------------
 
 
@@ -77,7 +61,7 @@ task dft gw
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2020
+                              Copyright (c) 1994-2025
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -102,21 +86,21 @@ task dft gw
            Job information
            ---------------
 
-    hostname        = dmejiar-VirtualBox
-    program         = nwchem
-    date            = Fri Feb  4 10:51:34 2022
+    hostname        = mica
+    program         = /data/edo/nwchem/nwchem_bse-pull//bin/LINUX64/nwchem
+    date            = Thu Oct 16 12:25:05 2025
 
-    compiled        = Fri_Feb_04_04:17:52_2022
-    source          = /home/dmejiar/Software/nwchem_gfortran_gw
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3497-g0c7e480c37
-    ga revision     = 5.8.1
+    compiled        = Thu_Oct_16_12:11:32_2025
+    source          = /data/edo/nwchem/nwchem_bse-pull/
+    nwchem branch   = 7.3.0
+    nwchem revision = v7.2.0-beta1-1593-g3a8d752956
+    ga revision     = 5.9.2
     use scalapack   = T
-    input           = gw_openshell.nw
+    input           = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw
     prefix          = gw_openshell.
     data base       = ./gw_openshell.db
     status          = startup
-    nproc           =        2
+    nproc           =        1
     time left       =     -1s
 
 
@@ -124,10 +108,10 @@ task dft gw
            Memory information
            ------------------
 
-    heap     =   65535996 doubles =    500.0 Mbytes
-    stack    =   65536001 doubles =    500.0 Mbytes
-    global   =  131072000 doubles =   1000.0 Mbytes (distinct from heap & stack)
-    total    =  262143997 doubles =   2000.0 Mbytes
+    heap     =     65535996 doubles =      500.0 Mbytes
+    stack    =     65536001 doubles =      500.0 Mbytes
+    global   =    131072000 doubles =     1000.0 Mbytes (distinct from heap & stack)
+    total    =    262143997 doubles =     2000.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -251,9 +235,6 @@ task dft gw
 
 
 
-  library name resolved from: environment
-  library file name is: </home/dmejiar/Software/nwchem_gfortran_gw/src/basis/libraries.bse/>
-  
 
 
  Summary of "ao basis" -> "" (spherical)
@@ -263,9 +244,6 @@ task dft gw
  *                          cc-pvdz                   on all atoms 
 
 
-  library name resolved from: environment
-  library file name is: </home/dmejiar/Software/nwchem_gfortran_gw/src/basis/libraries.bse/>
-  
 
 
  Summary of "cd basis" -> "" (spherical)
@@ -276,8 +254,8 @@ task dft gw
 
 
 
-                               NWChem GW@DFT Module
-                               --------------------
+                                 NWChem GW Module
+                                 ----------------
 
 
                                GW Trifluoroacetamide
@@ -603,8 +581,9 @@ task dft gw
 
               XC Information
               --------------
-                        PBE96 Method XC Functional
-          PerdewBurkeErnzerhof Exchange Functional  1.000          
+                         PBE0 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.250          
+          PerdewBurkeErnzerhof Exchange Functional  0.750          
             Perdew 1991 LDA Correlation Functional  1.000 local    
            PerdewBurkeErnz. Correlation Functional  1.000 non-local
 
@@ -644,7 +623,7 @@ task dft gw
           AO Gaussian exp screening on grid/accAOfunc:  18
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul:  1.00D-14
+          Schwarz screening/accCoul:  1.00D-12
 
 
       Superposition of Atomic Density Guess
@@ -661,21 +640,21 @@ task dft gw
  HOMO         =      -0.154097
  LUMO         =       0.070838
 
-   Time after variat. SCF:      0.6
+   Time after variat. SCF:      0.7
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:          529984.
             This is reduced with Schwarz screening to:          367500.
-            Incore requires a per proc buffer size of:          175029.
+            Incore requires a per proc buffer size of:          327517.
           Minimum dble words available (all nodes) is:       131065476
-                   This is reduced (for later use) to:       130813264
-                      proc 0 Suggested buffer size is:          175029
-                         Max Suggested buffer size is:          175029
+                   This is reduced (for later use) to:       130794336
+                      proc 0 Suggested buffer size is:          327517
+                         Max Suggested buffer size is:          327517
                               no. integral batches is:            1000
 
           Incore memory use for 3-center 2e- integrals is turned off. 
-   Time prior to 1st pass:      0.6
+   Time prior to 1st pass:      0.7
 
            Memory utilization after 1st SCF pass: 
            Heap Space remaining (MW):       65.53            65530108
@@ -683,42 +662,42 @@ task dft gw
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -168.9561121185 -2.32D+02  2.05D-02  2.18D-01     1.5
-                                                     1.84D-02  2.17D-01
- d= 0,ls=0.0,diis     2   -167.9504224824  1.01D+00  1.76D-02  2.63D+00     2.5
-                                                     1.47D-02  2.33D+00
- d= 0,ls=0.0,diis     3   -169.0537934402 -1.10D+00  3.84D-03  2.91D-02     3.3
-                                                     2.75D-03  2.86D-02
- d= 0,ls=0.0,diis     4   -169.0564442937 -2.65D-03  2.06D-03  2.17D-02     4.1
-                                                     1.46D-03  2.00D-02
- d= 0,ls=0.0,diis     5   -169.0660484759 -9.60D-03  2.88D-04  5.93D-04     4.8
-                                                     2.45D-04  5.80D-04
+ d= 0,ls=0.0,diis     1   -168.9657539780 -2.32D+02  1.39D-02  1.93D-01     1.6
+                                                     1.31D-02  1.92D-01
+ d= 0,ls=0.0,diis     2   -168.6178261291  3.48D-01  1.00D-02  1.13D+00     2.5
+                                                     9.06D-03  1.06D+00
+ d= 0,ls=0.0,diis     3   -169.0613313213 -4.44D-01  1.36D-03  7.44D-03     3.5
+                                                     1.32D-03  8.46D-03
+ d= 0,ls=0.0,diis     4   -169.0630054782 -1.67D-03  9.29D-04  4.19D-03     4.5
+                                                     5.76D-04  3.46D-03
+ d= 0,ls=0.0,diis     5   -169.0646959497 -1.69D-03  1.55D-04  1.38D-04     5.5
+                                                     1.31D-04  1.63D-04
   Resetting Diis
- d= 0,ls=0.0,diis     6   -169.0663002306 -2.52D-04  1.01D-04  2.23D-05     5.6
-                                                     6.70D-05  2.22D-05
- d= 0,ls=0.0,diis     7   -169.0663113153 -1.11D-05  8.27D-05  2.77D-06     6.5
-                                                     5.41D-05  1.73D-06
- d= 0,ls=0.0,diis     8   -169.0663035508  7.76D-06  4.90D-05  2.02D-05     7.2
-                                                     4.55D-05  2.15D-05
- d= 0,ls=0.0,diis     9   -169.0663123641 -8.81D-06  1.02D-05  3.98D-07     8.1
-                                                     7.29D-06  3.32D-07
- d= 0,ls=0.0,diis    10   -169.0663125308 -1.67D-07  2.91D-06  3.07D-08     8.9
-                                                     2.57D-06  3.01D-08
- d= 0,ls=0.0,diis    11   -169.0663125423 -1.15D-08  1.15D-06  1.20D-08     9.6
-                                                     1.36D-06  1.15D-08
- d= 0,ls=0.0,diis    12   -169.0663125471 -4.87D-09  6.52D-07  1.79D-09    10.4
-                                                     2.64D-07  1.06D-09
+ d= 0,ls=0.0,diis     6   -169.0647672024 -7.13D-05  4.96D-05  7.61D-06     6.5
+                                                     5.91D-05  7.90D-06
+ d= 0,ls=0.0,diis     7   -169.0647730165 -5.81D-06  5.03D-05  2.16D-06     7.5
+                                                     1.81D-05  8.25D-07
+ d= 0,ls=0.0,diis     8   -169.0647729683  4.81D-08  1.78D-05  2.36D-06     8.4
+                                                     2.14D-05  3.64D-06
+ d= 0,ls=0.0,diis     9   -169.0647741451 -1.18D-06  9.22D-06  5.57D-07     9.4
+                                                     4.55D-06  2.30D-07
+ d= 0,ls=0.0,diis    10   -169.0647743526 -2.08D-07  9.00D-06  4.08D-08    10.4
+                                                     8.19D-06  2.42D-08
+ d= 0,ls=0.0,diis    11   -169.0647744288 -7.62D-08  2.13D-06  7.37D-09    11.4
+                                                     1.35D-06  1.44D-09
+ d= 0,ls=0.0,diis    12   -169.0647744339 -5.12D-09  7.95D-07  7.61D-10    12.4
+                                                     6.20D-07  8.83D-10
 
 
-         Total DFT energy =     -169.066312547124
-      One electron energy =     -355.393819271438
-           Coulomb energy =      144.424914623888
-    Exchange-Corr. energy =      -21.405786398232
+         Total DFT energy =     -169.064774433938
+      One electron energy =     -355.358774140560
+           Coulomb energy =      144.394070505297
+    Exchange-Corr. energy =      -21.408449297333
  Nuclear repulsion energy =       63.308378498658
 
- Numeric. integr. density =       22.999999954116
+ Numeric. integr. density =       22.999999950854
 
-     Total iterative time =      9.8s
+     Total iterative time =     11.7s
 
 
 
@@ -728,27 +707,27 @@ task dft gw
 
    alpha      1      2      3      4      5      6      7      8      9     10
     beta      1      2      3      4      5      6      7      8      9     10
- overlap   1.000  1.000  1.000  1.000  1.000  0.996  0.996  0.990  1.000  0.985
+ overlap   1.000  1.000  1.000  1.000  0.999  0.993  0.991  0.974  1.000  0.968
 
 
    alpha     11     12     13     14     15     16     17     18     19     20
     beta     11     12     13     14     15     16     17     18     19     20
- overlap   1.000  0.993  0.999  0.994  0.995  0.999  0.999  0.952  1.000  0.945
+ overlap   1.000  0.985  0.999  0.987  0.993  0.998  0.997  0.946  1.000  0.920
 
 
    alpha     21     22     23     24     25     26     27     28     29     30
-    beta     21     22     23     24     25     26     27     28     29     30
- overlap   0.958  0.999  0.998  1.000  0.998  0.999  0.998  0.996  0.997  0.980
+    beta     21     22     23     24     25     26     27     28     30     29
+ overlap   0.928  0.997  0.998  1.000  0.997  0.999  0.996  0.993  0.996  0.977
 
 
    alpha     31     32     33     34     35     36     37     38     39     40
     beta     31     32     33     34     35     36     37     38     39     40
- overlap   0.985  0.996  0.991  0.992  0.999  1.000  0.997  0.994  0.997  0.999
+ overlap   0.983  0.995  0.992  0.993  0.999  1.000  0.986  0.979  0.993  1.000
 
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     41     42     43     44     45     46     47     48     49     50
- overlap   0.999  0.996  0.994  0.999  0.998  0.998  1.000  0.999  0.999  1.000
+ overlap   0.999  0.999  0.992  0.994  0.998  0.997  1.000  0.998  0.999  1.000
 
 
    alpha     51     52
@@ -758,7 +737,7 @@ task dft gw
      --------------------------
      Expectation value of S2:  
      --------------------------
-      <S2> =      0.7519 (Exact =     0.7500)
+      <S2> =      0.7537 (Exact =     0.7500)
 
 
  center of mass
@@ -778,21 +757,21 @@ task dft gw
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -12.000000    -11.000000     23.000000
 
-     1   1 0 0      0.238427      0.541429     -0.303002      0.000000
-     1   0 1 0     -1.321737     -0.969708     -0.352030      0.000000
-     1   0 0 1      0.000663     -0.000054      0.000717      0.000000
+     1   1 0 0      0.206401      0.547712     -0.341311      0.000000
+     1   0 1 0     -1.390130     -1.013204     -0.376927      0.000000
+     1   0 0 1      0.000816      0.000001      0.000815      0.000000
 
-     2   2 0 0    -11.884337    -13.068472     -9.699498     10.883633
-     2   1 1 0     -0.250985      0.506239      0.213062     -0.970286
-     2   1 0 1      0.006019     -0.000243     -0.000755      0.007017
-     2   0 2 0    -11.275818    -52.448505    -49.703057     90.875744
-     2   0 1 1      0.001863      0.000480     -0.000509      0.001891
-     2   0 0 2    -13.100006     -6.900236     -6.199822      0.000052
+     2   2 0 0    -11.728128    -12.959803     -9.651957     10.883633
+     2   1 1 0     -0.304140      0.447969      0.218176     -0.970286
+     2   1 0 1      0.006364      0.000093     -0.000746      0.007017
+     2   0 2 0    -11.396501    -52.445939    -49.826305     90.875744
+     2   0 1 1      0.001878      0.000424     -0.000437      0.001891
+     2   0 0 2    -13.115703     -6.888717     -6.227038      0.000052
 
   
-                      ***********************
-                      ***      GW@DFT     ***
-                      ***********************
+                             ***********************
+                             ***        GW       ***
+                             ***********************
   
 
                  Memory Information
@@ -802,15 +781,15 @@ task dft gw
           Available heap per process is         500.0 MBs
 
           Peak memory in Initialization
-              Peak GA per process is                  1.4 MBs
+              Peak GA per process is                  2.7 MBs
               Peak stack per process is               0.0 MBs
-              Peak heap per process is                1.6 MBs
+              Peak heap per process is                2.9 MBs
               Memory not in MA per process            0.0 MBs
 
           Peak memory in CDGW Calculation
-              Peak GA per process is                  1.7 MBs
+              Peak GA per process is                  3.4 MBs
               Peak stack per process is               0.6 MBs
-              Peak heap per process is                1.5 MBs
+              Peak heap per process is                1.9 MBs
               Memory not in MA per process            0.0 MBs
 
           Computing 2-center integrals
@@ -824,323 +803,48 @@ task dft gw
                   Alpha Orbitals
           State     Energy (eV)     Error (eV)
           -----------------------------------
-@GW         8        -13.232           0.003
-@GW         9        -12.555           0.001
-@GW        10        -12.357           0.000
-@GW        11         -9.991           0.000
-@GW        12         -7.779           0.001
-@GW        13          3.732           0.000
-@GW        14          3.851           0.001
-@GW        15          5.314           0.000
-@GW        16          9.836           0.001
-@GW        17         11.891           0.000
+@GW         8        -14.622           0.000
+@GW         9        -13.641           0.004
+@GW        10        -12.648           0.005
+@GW        11        -10.354           0.002
+@GW        12         -8.453           0.002
+@GW        13          3.960           0.003
+@GW        14          3.965           0.005
+@GW        15          5.443           0.002
+@GW        16         10.094           0.004
+@GW        17         12.237           0.004
 
                    Beta Orbitals
           State     Energy (eV)     Error (eV)
           -----------------------------------
-@GW         7        -15.994           0.001
-@GW         8        -14.090           0.000
-@GW         9        -12.312           0.000
-@GW        10        -11.111           0.000
-@GW        11         -9.813           0.000
-@GW        12          0.782           0.000
-@GW        13          3.891           0.001
-@GW        14          3.844           0.000
-@GW        15          5.494           0.001
-@GW        16          9.576           0.001
+@GW         7        -17.756           0.002
+@GW         8        -14.841           0.005
+@GW         9        -13.401           0.002
+@GW        10        -11.674           0.002
+@GW        11        -10.239           0.002
+@GW        12          1.142           0.002
+@GW        13          4.416           0.002
+@GW        14          4.181           0.005
+@GW        15          5.574           0.003
+@GW        16         10.343           0.017 *
+
+  * Result did not converge
+
 
      GW Timing Statistics
    ------------------------
-   Init.   :          0.1s
-     ERIs  :          0.2s
+   Init.   :          0.0s
+     ERIs  :          0.1s
      Distr.:          0.0s
-     Vxc   :          0.7s
+     Vxc   :          0.8s
    Vmo     :          0.0s
-   iW      :          0.7s
+   iW      :          0.5s
    I_n     :          0.0s
    R_n     :          0.3s
-   GW total:          2.0s
+   GW total:          1.8s
 
 
- Task  times  cpu:       12.2s     wall:       12.3s
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-
-                               NWChem GW@DFT Module
-                               --------------------
-
-
-                               GW Trifluoroacetamide
-
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                               GW Trifluoroacetamide
-
-
-
-
- Summary of "ao basis" -> "ao basis" (spherical)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- O                          cc-pvdz                  6       14   3s2p1d
- N                          cc-pvdz                  6       14   3s2p1d
- C                          cc-pvdz                  6       14   3s2p1d
- H                          cc-pvdz                  3        5   2s1p
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  spin polarized.
-          No. of atoms     :     5
-          No. of electrons :    23
-           Alpha electrons :    12
-            Beta electrons :    11
-          Charge           :     0
-          Spin multiplicity:     2
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  50
-          This is a Direct SCF calculation.
-          AO basis - number of functions:    52
-                     number of shells:    24
-          A Charge density fitting basis will be used.
-          CD basis - number of functions:   196
-                     number of shells:    66
-          Convergence on energy requested:  1.00D-08
-          Convergence on density requested:  1.00D-05
-          Convergence on gradient requested:  5.00D-04
-
-              XC Information
-              --------------
-                        PBE96 Method XC Functional
-          PerdewBurkeErnzerhof Exchange Functional  1.000          
-            Perdew 1991 LDA Correlation Functional  1.000 local    
-           PerdewBurkeErnz. Correlation Functional  1.000 non-local
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  fine      
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       70          10.0       590
-          N                   0.65       70           7.0       590
-          C                   0.70       70           8.0       590
-          H                   0.35       60           8.0       590
-          Grid pruning is: on 
-          Number of quadrature shells:   330
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho:  1.00D-11
-          AO Gaussian exp screening on grid/accAOfunc:  18
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul:  1.00D-14
-
-
- Loading old vectors from job with title :
-
-GW Trifluoroacetamide
-
-   Time after variat. SCF:     12.5
-
-      3 Center 2 Electron Integral Information
-      ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:          529984.
-            This is reduced with Schwarz screening to:          367500.
-            Incore requires a per proc buffer size of:          175029.
-          Minimum dble words available (all nodes) is:       131065476
-                   This is reduced (for later use) to:       130683464
-                      proc 0 Suggested buffer size is:          175029
-                         Max Suggested buffer size is:          175029
-                              no. integral batches is:            1000
-
-          Incore memory use for 3-center 2e- integrals is turned off. 
-   Time prior to 1st pass:     12.5
-
-
-         Total DFT energy =     -169.066312547888
-      One electron energy =     -355.393692322893
-           Coulomb energy =      144.424774055736
-    Exchange-Corr. energy =      -21.405772779389
- Nuclear repulsion energy =       63.308378498658
-
- Numeric. integr. density =       22.999999954126
-
-     Total iterative time =      0.9s
-
-
-
-   alpha - beta orbital overlaps 
-   ----------------------------- 
-
-
-   alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      3      4      5      6      7      8      9     10
- overlap   1.000  1.000  1.000  1.000  1.000  0.996  0.996  0.990  1.000  0.985
-
-
-   alpha     11     12     13     14     15     16     17     18     19     20
-    beta     11     12     13     14     15     16     17     18     19     20
- overlap   1.000  0.993  0.999  0.994  0.995  0.999  0.999  0.952  1.000  0.945
-
-
-   alpha     21     22     23     24     25     26     27     28     29     30
-    beta     21     22     23     24     25     26     27     28     29     30
- overlap   0.958  0.999  0.998  1.000  0.998  0.999  0.998  0.996  0.997  0.980
-
-
-   alpha     31     32     33     34     35     36     37     38     39     40
-    beta     31     32     33     34     35     36     37     38     39     40
- overlap   0.985  0.996  0.991  0.992  0.999  1.000  0.997  0.994  0.997  0.999
-
-
-   alpha     41     42     43     44     45     46     47     48     49     50
-    beta     41     42     43     44     45     46     47     48     49     50
- overlap   0.999  0.996  0.994  0.999  0.998  0.998  1.000  0.999  0.999  1.000
-
-
-   alpha     51     52
-    beta     51     52
- overlap   0.999  0.999
-
-     --------------------------
-     Expectation value of S2:  
-     --------------------------
-      <S2> =      0.7519 (Exact =     0.7500)
-
-
- center of mass
- --------------
- x =  -0.02948626 y =   0.13290476 z =  -0.00001949
-
- moments of inertia (a.u.)
- ------------------
-         162.621484064576           0.000000000000          -0.000000000000
-           0.000000000000          16.578708728791          -0.000000000000
-          -0.000000000000          -0.000000000000         179.200070028499
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -12.000000    -11.000000     23.000000
-
-     1   1 0 0      0.238427      0.541429     -0.303002      0.000000
-     1   0 1 0     -1.321737     -0.969708     -0.352030      0.000000
-     1   0 0 1      0.000663     -0.000054      0.000717      0.000000
-
-     2   2 0 0    -11.884337    -13.068472     -9.699498     10.883633
-     2   1 1 0     -0.250985      0.506239      0.213062     -0.970286
-     2   1 0 1      0.006019     -0.000243     -0.000755      0.007017
-     2   0 2 0    -11.275818    -52.448505    -49.703057     90.875744
-     2   0 1 1      0.001863      0.000480     -0.000509      0.001891
-     2   0 0 2    -13.100006     -6.900236     -6.199822      0.000052
-
-  
-                      ***********************
-                      ***      GW@DFT     ***
-                      ***********************
-  
-
-                 Memory Information
-                 ------------------
-          Available GA per process is          1000.0 MBs
-          Available stack per process is        500.0 MBs
-          Available heap per process is         500.0 MBs
-
-          Peak memory in Initialization
-              Peak GA per process is                  1.4 MBs
-              Peak stack per process is               0.0 MBs
-              Peak heap per process is                1.6 MBs
-              Memory not in MA per process            0.0 MBs
-
-          Peak memory in AFF Calculation
-              Peak GA per process is                  5.2 MBs
-              Peak stack per process is               6.6 MBs
-              Peak heap per process is                0.0 MBs
-              Memory not in MA per process            6.6 MBs
-
-          Computing 2-center integrals
-          Computing Inverse Cholesky factor
-          Computing 3-center integrals
-          Computing V_xc ... 
-          Computing Sigma_x
-          Computing RPA polarizability
-          Solving quasiparticle equations
-
-                  Alpha Orbitals
-          State     Energy (eV)     Error (eV)
-          -----------------------------------
-@GW         8        -13.237           0.001
-@GW         9        -12.542           0.000
-@GW        10        -12.360           0.000
-@GW        11         -9.991           0.000
-@GW        12         -7.780           0.001
-@GW        13          3.732           0.000
-@GW        14          3.851           0.000
-@GW        15          5.314           0.000
-@GW        16          9.843           0.001
-@GW        17         11.907           0.000
-
-                   Beta Orbitals
-          State     Energy (eV)     Error (eV)
-          -----------------------------------
-@GW         7        -16.569           0.000
-@GW         8        -14.089           0.000
-@GW         9        -12.853           0.000
-@GW        10        -11.113           0.000
-@GW        11         -9.813           0.000
-@GW        12          0.782           0.000
-@GW        13          4.374           0.000
-@GW        14          4.112           0.000
-@GW        15          5.494           0.000
-@GW        16         10.421           0.000
-
-     GW Timing Statistics
-   ------------------------
-   Init.   :          0.1s
-     ERIs  :          0.2s
-     Distr.:          0.0s
-     Vxc   :          0.7s
-   Sigma_x :          0.0s
-   RPA     :          0.3s
-   Wmn     :          0.0s
-   Sigma_c :          0.0s
-   GW total:          1.3s
-
-
- Task  times  cpu:        2.3s     wall:        2.3s
+ Task  times  cpu:       13.8s     wall:       13.8s
 
 
                                 NWChem Input Module
@@ -1160,11 +864,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        28	        58
+	maximum number of blocks	        28	        57
 	current total bytes		         0	         0
-	maximum total bytes		  21812064	  30217960
-	maximum total K-bytes		     21813	     30218
-	maximum total M-bytes		        22	        31
+	maximum total bytes		  23306336	  30269032
+	maximum total K-bytes		     23307	     30270
+	maximum total M-bytes		        24	        31
 
 
                                      CITATION
@@ -1200,24 +904,25 @@ MA usage statistics:
 
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
-   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
-     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
-       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
-       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
-      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
-        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
-      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
-      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+        E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez,
+        N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong,
+       T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
+     J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma,
+          M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata,
+    M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+      T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
+        P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
+     M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
+            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
+        A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer,
+     M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl,
+   J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:       14.5s     wall:       14.7s
+ Total times  cpu:       14.2s     wall:       14.2s

QA/tests/gw_symmetry/gw_symmetry.out

@@ -1,5 +1,5 @@
- argument  1 = gw_symmetry.nw
-  NWChem w/ OpenMP: maximum threads =    8
+ argument  1 = /people/meji656/calculations/bse/QA/gw_symmetry.nw
+  NWChem w/ OpenMP: maximum threads =    1
 
 
 
@@ -53,7 +53,7 @@ task dft gw
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             Northwest Computational Chemistry Package (NWChem) 7.3.0
              --------------------------------------------------------
 
 
@@ -61,7 +61,7 @@ task dft gw
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2022
+                              Copyright (c) 1994-2025
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -86,21 +86,21 @@ task dft gw
            Job information
            ---------------
 
-    hostname        = WE41476
-    program         = nwchem
-    date            = Wed Jul 12 13:50:26 2023
+    hostname        = dc005
+    program         = /qfs/people/meji656/software/nwchem.bse/bin/LINUX64/nwchem
+    date            = Thu Oct 16 10:35:32 2025
 
-    compiled        = Wed_Jul_12_13:50:03_2023
-    source          = /Users/meji656/Sources/nwchem_bse
-    nwchem branch   = 7.2.0
-    nwchem revision = nwchem_on_git-4850-g011c901253
-    ga revision     = 5.8.0
-    use scalapack   = T
-    input           = gw_symmetry.nw
+    compiled        = Thu_Oct_16_10:07:15_2025
+    source          = /qfs/people/meji656/software/nwchem.bse
+    nwchem branch   = 7.3.0
+    nwchem revision = v7.2.0-beta1-1624-g0dc011d0a0
+    ga revision     = 5.9.2
+    use scalapack   = F
+    input           = /people/meji656/calculations/bse/QA/gw_symmetry.nw
     prefix          = gw_symmetry.
     data base       = ./gw_symmetry.db
     status          = startup
-    nproc           =        1
+    nproc           =        7
     time left       =     -1s
 
 
@@ -108,10 +108,10 @@ task dft gw
            Memory information
            ------------------
 
-    heap     =   65535996 doubles =    500.0 Mbytes
-    stack    =   65536001 doubles =    500.0 Mbytes
-    global   =  131072000 doubles =   1000.0 Mbytes (distinct from heap & stack)
-    total    =  262143997 doubles =   2000.0 Mbytes
+    heap     =     65535998 doubles =      500.0 Mbytes
+    stack    =     65535995 doubles =      500.0 Mbytes
+    global   =    131072000 doubles =     1000.0 Mbytes (distinct from heap & stack)
+    total    =    262143993 doubles =     2000.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -462,33 +462,32 @@ task dft gw
      6 a1          7 t2          8 t2          9 t2         10 t2      
     11 t2         12 t2         13 a1         14 t2         15 t2      
 
-  WARNING: movecs_in_org=atomic not equal to movecs_in=./gw_symmetry.movecs
-   Time after variat. SCF:      0.3
-   Time prior to 1st pass:      0.3
+   Time after variat. SCF:      0.4
+   Time prior to 1st pass:      0.4
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       65.53            65532636
-          Stack Space remaining (MW):       65.54            65535396
+           Heap Space remaining (MW):       65.53            65532638
+          Stack Space remaining (MW):       65.54            65535388
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -40.4526766257 -5.40D+01  2.73D-03  1.58D-01     0.6
- d= 0,ls=0.0,diis     2    -40.4605212533 -7.84D-03  1.18D-03  2.13D-02     0.8
- d= 0,ls=0.0,diis     3    -40.4604458885  7.54D-05  6.05D-04  2.16D-02     1.1
- d= 0,ls=0.0,diis     4    -40.4630635417 -2.62D-03  2.24D-05  6.66D-06     1.3
- d= 0,ls=0.0,diis     5    -40.4630646869 -1.15D-06  2.13D-06  1.39D-07     1.6
- d= 0,ls=0.0,diis     6    -40.4630647071 -2.03D-08  7.01D-08  1.45D-10     1.9
+ d= 0,ls=0.0,diis     1    -40.4526766257 -5.40D+01  2.73D-03  1.58D-01     0.5
+ d= 0,ls=0.0,diis     2    -40.4605212533 -7.84D-03  1.18D-03  2.13D-02     0.5
+ d= 0,ls=0.0,diis     3    -40.4604458885  7.54D-05  6.05D-04  2.16D-02     0.6
+ d= 0,ls=0.0,diis     4    -40.4630635417 -2.62D-03  2.24D-05  6.66D-06     0.6
+ d= 0,ls=0.0,diis     5    -40.4630646869 -1.15D-06  2.13D-06  1.39D-07     0.7
+ d= 0,ls=0.0,diis     6    -40.4630647071 -2.03D-08  7.01D-08  1.45D-10     0.7
 
 
-         Total DFT energy =      -40.463064707119
-      One electron energy =      -79.987919842739
-           Coulomb energy =       32.854590174254
+         Total DFT energy =      -40.463064707118
+      One electron energy =      -79.987919842738
+           Coulomb energy =       32.854590174255
     Exchange-Corr. energy =       -6.837400210970
  Nuclear repulsion energy =       13.507665172336
 
  Numeric. integr. density =       10.000008758007
 
-     Total iterative time =      1.5s
+     Total iterative time =      0.3s
 
 
 
@@ -523,11 +522,11 @@ task dft gw
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000      0.000000
 
      2   2 0 0     -6.283208     -5.939937     -5.939937      5.596666
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
      2   0 2 0     -6.283208     -5.939937     -5.939937      5.596666
      2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
      2   0 0 2     -6.283208     -5.939937     -5.939937      5.596666
@@ -626,18 +625,18 @@ task dft gw
 
                  Memory Information
                  ------------------
-          Available GA per process is           999.9 MBs
+          Available GA per process is          1000.0 MBs
           Available stack per process is        500.0 MBs
           Available heap per process is         499.9 MBs
 
           Peak memory in Initialization
-              Peak GA per process is                  1.1 MBs
+              Peak GA per process is                  0.2 MBs
               Peak stack per process is               0.1 MBs
-              Peak heap per process is                1.2 MBs
+              Peak heap per process is                0.5 MBs
               Memory not in MA per process            0.0 MBs
 
           Peak memory in AFF Calculation
-              Peak GA per process is                  2.5 MBs
+              Peak GA per process is                  0.4 MBs
               Peak stack per process is               1.3 MBs
               Peak heap per process is                0.0 MBs
               Memory not in MA per process            1.3 MBs
@@ -657,25 +656,25 @@ task dft gw
                   Alpha Orbitals
           State     Energy (eV)     Error (eV)
           -----------------------------------
-@GW         5        -13.866           0.000
+@GW         5        -13.864           0.003
 
-   Applying  -4.4168 eV scissor-shift to rest of particle states
+   Applying  -4.4144 eV scissor-shift to rest of particle states
 
 
      GW Timing Statistics
    ------------------------
    Init.   :          0.1s
-     ERIs  :          0.3s
+     ERIs  :          0.1s
      Distr.:          0.0s
-     Vxc   :          0.2s
+     Vxc   :          0.0s
    Sigma_x :          0.0s
    RPA     :          0.0s
    Wmn     :          0.0s
    Sigma_c :          0.0s
-   GW total:          0.5s
+   GW total:          0.2s
 
 
- Task  times  cpu:        2.4s     wall:        2.4s
+ Task  times  cpu:        0.6s     wall:        0.6s
 
 
                                 NWChem Input Module
@@ -784,7 +783,7 @@ task dft gw
 
  Loading old vectors from job with title :
 
-GW Methane Td
+W vals
 
 
       Symmetry analysis of molecular orbitals - initial
@@ -800,28 +799,28 @@ GW Methane Td
      6 a1          7 t2          8 t2          9 t2         10 t2      
     11 t2         12 t2         13 t2         14 t2         15 t2      
 
-   Time after variat. SCF:      2.5
-   Time prior to 1st pass:      2.5
+   Time after variat. SCF:      0.9
+   Time prior to 1st pass:      0.9
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       65.53            65532636
-          Stack Space remaining (MW):       65.54            65535396
+           Heap Space remaining (MW):       65.53            65532638
+          Stack Space remaining (MW):       65.54            65535388
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -40.4630647077 -5.40D+01  1.34D-08  1.68D-12     3.5
- d= 0,ls=0.0,diis     2    -40.4630647077 -2.15D-12  7.98D-09  3.73D-12     4.4
+ d= 0,ls=0.0,diis     1    -40.4630647076 -5.40D+01  1.34D-08  1.68D-12     1.0
+ d= 0,ls=0.0,diis     2    -40.4630647076  2.13D-13  7.98D-09  3.73D-12     1.1
 
 
-         Total DFT energy =      -40.463064707739
-      One electron energy =      -79.987938823681
-           Coulomb energy =       32.854611046058
-    Exchange-Corr. energy =       -6.837402102452
+         Total DFT energy =      -40.463064707584
+      One electron energy =      -79.987938823837
+           Coulomb energy =       32.854611046046
+    Exchange-Corr. energy =       -6.837402102129
  Nuclear repulsion energy =       13.507665172336
 
- Numeric. integr. density =       10.000008760592
+ Numeric. integr. density =       10.000008760422
 
-     Total iterative time =      1.9s
+     Total iterative time =      0.3s
 
 
 
@@ -854,15 +853,15 @@ GW Methane Td
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
 
-     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000      0.000000
 
      2   2 0 0     -6.283210     -5.939938     -5.939938      5.596666
-     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0     -6.283210     -5.939938     -5.939938      5.596666
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
      2   0 0 2     -6.283210     -5.939938     -5.939938      5.596666
 
   
@@ -873,18 +872,18 @@ GW Methane Td
 
                  Memory Information
                  ------------------
-          Available GA per process is           999.9 MBs
+          Available GA per process is          1000.0 MBs
           Available stack per process is        500.0 MBs
           Available heap per process is         499.9 MBs
 
           Peak memory in Initialization
-              Peak GA per process is                  1.1 MBs
+              Peak GA per process is                  0.2 MBs
               Peak stack per process is               0.1 MBs
-              Peak heap per process is                1.2 MBs
+              Peak heap per process is                0.5 MBs
               Memory not in MA per process            0.0 MBs
 
           Peak memory in AFF Calculation
-              Peak GA per process is                  2.5 MBs
+              Peak GA per process is                  0.4 MBs
               Peak stack per process is               1.3 MBs
               Peak heap per process is                0.0 MBs
               Memory not in MA per process            1.3 MBs
@@ -904,25 +903,25 @@ GW Methane Td
                   Alpha Orbitals
           State     Energy (eV)     Error (eV)
           -----------------------------------
-@GW         5        -13.866           0.000
+@GW         5        -13.864           0.003
 
-   Applying  -4.4168 eV scissor-shift to rest of particle states
+   Applying  -4.4144 eV scissor-shift to rest of particle states
 
 
      GW Timing Statistics
    ------------------------
    Init.   :          0.0s
-     ERIs  :          0.2s
+     ERIs  :          0.0s
      Distr.:          0.0s
-     Vxc   :          0.5s
+     Vxc   :          0.1s
    Sigma_x :          0.0s
    RPA     :          0.0s
    Wmn     :          0.0s
    Sigma_c :          0.0s
-   GW total:          0.8s
+   GW total:          0.2s
 
 
- Task  times  cpu:        2.8s     wall:        2.8s
+ Task  times  cpu:        0.5s     wall:        0.5s
 
 
                                 NWChem Input Module
@@ -944,9 +943,9 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        29	        62
 	current total bytes		         0	         0
-	maximum total bytes		  32636240	  32078504
-	maximum total K-bytes		     32637	     32079
-	maximum total M-bytes		        33	        33
+	maximum total bytes		  31929024	  32078520
+	maximum total K-bytes		     31930	     32079
+	maximum total M-bytes		        32	        33
 
 
                                      CITATION
@@ -982,24 +981,25 @@ MA usage statistics:
 
                                       AUTHORS
                                       -------
-  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
-       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
-   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
-    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
-     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+        E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez,
+        N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong,
+       T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
+     J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec,
+      K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami,
+       A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
      S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
       V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
         J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
-        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
-     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
-     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+        A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein,
+    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
+        A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer,
+     M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl,
+   J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
    R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        5.2s     wall:        5.2s
+ Total times  cpu:        1.3s     wall:        1.3s

QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw

@@ -0,0 +1,26 @@
+echo
+
+start
+
+geometry ang2au 1.88972612
+ C                     0.        0.        0. 
+ H                     0.        1.0777    0. 
+ H                     0.93332  -0.53885   0. 
+ H                    -0.93332  -0.53885   0. 
+end
+
+basis spherical
+* library def2-qzvp
+end
+
+dft
+ mult 2
+ xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1.
+ disp vdw 3
+ grid fine
+end
+
+set dft:vdw_s6  1.
+set dft:vdw_s8  1d-10
+set dft:vdw_sr6 1.53
+task dft

QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw

@@ -0,0 +1,26 @@
+echo
+
+start
+
+geometry
+  O        0.000000    0.000000    0.117790
+  H        0.000000    0.755453   -0.471161
+  H        0.000000   -0.755453   -0.471161
+end
+
+basis spherical
+* library def2-qzvp
+end
+
+dft
+ xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1.
+ disp vdw 3
+ grid fine
+ print vdw
+end
+
+set dft:vdw_s6  1.
+set dft:vdw_s8  1d-5
+set dft:vdw_sr6 1.53
+#set dft:vdw_sr8 1.
+task dft

QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw

@@ -52,6 +52,4 @@ bsse
 mon first 1 2 3
 mon second 4 5 6
 end
-
-task dft optimize
-
+task dft energy

QA/tests/localize-ibo-aa/localize-ibo-aa.out

@@ -1,4 +1,4 @@
- argument  1 = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
+ argument  1 = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
  
 
 
@@ -89,7 +89,7 @@ task scf property
                                          
  
  
-             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.3
              --------------------------------------------------------
  
  
@@ -122,17 +122,17 @@ task scf property
            Job information
            ---------------
 
-    hostname        = ja04
-    program         = /home/workspace/jochena/nwchem/loc-bugfix/bin/LINUX64/nwchem
-    date            = Wed Jan  3 09:35:21 2024
+    hostname        = ja31
+    program         = /home/workspace/jochena/nwchem/iboloc-improvements/bin/LINUX64/nwchem
+    date            = Thu Jan 16 16:36:35 2025
 
-    compiled        = Wed_Jan_03_09:30:30_2024
-    source          = /home/workspace/jochena/nwchem/loc-bugfix
-    nwchem branch   = 7.2.1
-    nwchem revision = nwchem_on_git-5270-g7a744690ee
+    compiled        = Thu_Jan_16_16:28:10_2025
+    source          = /home/workspace/jochena/nwchem/iboloc-improvements
+    nwchem branch   = 7.2.3
+    nwchem revision = nwchem_on_git-5635-gd15debf189
     ga revision     = 5.8.0
     use scalapack   = F
-    input           = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
+    input           = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
     prefix          = testjob.
     data base       = ./testjob.db
     status          = startup
@@ -144,8 +144,8 @@ task scf property
            Memory information
            ------------------
 
-    heap     =      6553594 doubles =       50.0 Mbytes
-    stack    =      6553599 doubles =       50.0 Mbytes
+    heap     =      6553598 doubles =       50.0 Mbytes
+    stack    =      6553595 doubles =       50.0 Mbytes
     global   =     13107200 doubles =      100.0 Mbytes (distinct from heap & stack)
     total    =     26214393 doubles =      200.0 Mbytes
     verify   = yes
@@ -264,7 +264,7 @@ task scf property
 
   library name resolved from: environment
   library file name is: <
- /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/>
+ /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/>
   
 
 
@@ -277,7 +277,7 @@ task scf property
 
   library name resolved from: environment
   library file name is: <
- /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/>
+ /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/>
   
                       Basis "iao basis" -> "" (spherical)
                       -----
@@ -486,7 +486,7 @@ task scf property
  LUMO         =      -0.055429
  
 
- Starting SCF solution at       0.2s
+ Starting SCF solution at       0.1s
 
 
 
@@ -504,19 +504,19 @@ task scf property
                  1     -265.3310324443  1.42D+00  2.92D-01      0.2
                  2     -265.4360577045  4.13D-01  8.78D-02      0.3
                  3     -265.4514376314  3.64D-02  9.22D-03      0.5
-                 4     -265.4516512505  1.03D-03  2.34D-04      0.7
-                 5     -265.4516513711  7.80D-06  1.92D-06      0.9
+                 4     -265.4516512505  1.03D-03  2.34D-04      0.8
+                 5     -265.4516513711  7.80D-06  1.92D-06      1.1
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -265.451651371051
+         Total SCF energy =   -265.451651371050
       One-electron energy =   -682.442839763841
-      Two-electron energy =    255.473969802116
+      Two-electron energy =    255.473969802115
  Nuclear repulsion energy =    161.517218590675
 
-        Time for solution =      0.7s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
@@ -557,7 +557,7 @@ task scf property
                        -------------------------------------
  
  Vector    6  Occ=2.000000D+00  E=-1.441125D+00
-              MO Center= -1.1D+00,  2.6D-02,  7.5D-17, r^2= 1.2D+00
+              MO Center= -1.1D+00,  2.6D-02,  5.0D-17, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     58      0.413566  5 O  s                 30      0.293845  3 C  s          
@@ -565,7 +565,7 @@ task scf property
     57      0.208468  5 O  s                 45      0.150994  4 O  s          
  
  Vector    7  Occ=2.000000D+00  E=-1.338769D+00
-              MO Center= -9.1D-01, -4.1D-01, -5.3D-17, r^2= 1.4D+00
+              MO Center= -9.1D-01, -4.1D-01,  1.3D-16, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     44      0.424994  4 O  s                 58     -0.352816  5 O  s          
@@ -574,7 +574,7 @@ task scf property
     57     -0.176450  5 O  s          
  
  Vector    8  Occ=2.000000D+00  E=-1.070923D+00
-              MO Center=  1.1D+00,  2.8D-01,  1.6D-17, r^2= 1.5D+00
+              MO Center=  1.1D+00,  2.8D-01,  7.0D-17, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.400200  2 C  s                  2      0.337172  1 C  s          
@@ -582,7 +582,7 @@ task scf property
     17      0.160365  2 C  s          
  
  Vector    9  Occ=2.000000D+00  E=-8.974613D-01
-              MO Center=  2.3D-01,  2.6D-01, -3.0D-17, r^2= 3.3D+00
+              MO Center=  2.3D-01,  2.6D-01, -1.1D-18, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30     -0.305983  3 C  s                  2      0.303431  1 C  s          
@@ -591,7 +591,7 @@ task scf property
      1     -0.152955  1 C  s          
  
  Vector   10  Occ=2.000000D+00  E=-7.642057D-01
-              MO Center=  1.6D-01,  3.0D-01,  1.4D-16, r^2= 4.1D+00
+              MO Center=  1.6D-01,  3.0D-01,  1.1D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     60      0.316925  5 O  px                16     -0.241192  2 C  s          
@@ -601,7 +601,7 @@ task scf property
      4      0.156757  1 C  px                71      0.155748  6 H  s          
  
  Vector   11  Occ=2.000000D+00  E=-7.114488D-01
-              MO Center=  2.7D-01,  9.8D-03, -2.5D-16, r^2= 3.1D+00
+              MO Center=  2.7D-01,  9.8D-03, -1.4D-16, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.248395  2 C  py                81      0.212079  8 H  s          
@@ -611,7 +611,7 @@ task scf property
     44      0.168207  4 O  s                 46     -0.165171  4 O  px         
  
  Vector   12  Occ=2.000000D+00  E=-6.942998D-01
-              MO Center= -5.7D-01, -1.8D-01, -7.4D-17, r^2= 3.0D+00
+              MO Center= -5.7D-01, -1.8D-01,  2.2D-16, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.332130  5 O  py                47     -0.285481  4 O  py         
@@ -621,7 +621,7 @@ task scf property
     33      0.150516  3 C  py         
  
  Vector   13  Occ=2.000000D+00  E=-6.290129D-01
-              MO Center= -9.9D-01,  1.2D-01,  4.4D-16, r^2= 1.6D+00
+              MO Center= -9.9D-01,  1.2D-01, -5.1D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     62      0.438625  5 O  pz                65      0.308876  5 O  pz         
@@ -629,7 +629,7 @@ task scf property
     51      0.167682  4 O  pz                37      0.158757  3 C  pz         
  
  Vector   14  Occ=2.000000D+00  E=-6.234118D-01
-              MO Center=  8.0D-01,  1.3D-02, -4.6D-16, r^2= 3.8D+00
+              MO Center=  8.0D-01,  1.3D-02, -3.4D-16, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.334286  1 C  px                76      0.262842  7 H  s          
@@ -638,7 +638,7 @@ task scf property
     18     -0.161739  2 C  px         
  
  Vector   15  Occ=2.000000D+00  E=-5.982438D-01
-              MO Center= -2.3D-02,  2.4D-01, -8.4D-17, r^2= 3.5D+00
+              MO Center= -2.3D-02,  2.4D-01, -8.5D-17, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.305744  5 O  py                18      0.273635  2 C  px         
@@ -648,7 +648,7 @@ task scf property
     33     -0.180575  3 C  py                71     -0.170295  6 H  s          
  
  Vector   16  Occ=2.000000D+00  E=-5.496397D-01
-              MO Center=  1.1D+00,  6.0D-02,  5.2D-17, r^2= 3.3D+00
+              MO Center=  1.1D+00,  6.0D-02,  1.5D-16, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.298431  1 C  py                71     -0.271981  6 H  s          
@@ -657,7 +657,7 @@ task scf property
     33      0.163556  3 C  py                61     -0.150120  5 O  py         
  
  Vector   17  Occ=2.000000D+00  E=-4.889073D-01
-              MO Center= -9.0D-01, -2.5D-01, -2.7D-16, r^2= 2.0D+00
+              MO Center= -9.0D-01, -2.5D-01, -3.3D-16, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     62     -0.430815  5 O  pz                48      0.407766  4 O  pz         
@@ -665,7 +665,7 @@ task scf property
     34      0.166236  3 C  pz         
  
  Vector   18  Occ=2.000000D+00  E=-4.582158D-01
-              MO Center= -5.2D-01, -7.3D-01,  1.5D-18, r^2= 1.9D+00
+              MO Center= -5.2D-01, -7.3D-01,  4.7D-17, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     46      0.549426  4 O  px                49      0.417524  4 O  px         
@@ -673,7 +673,7 @@ task scf property
     64     -0.174821  5 O  py                18      0.151160  2 C  px         
  
  Vector   19  Occ=2.000000D+00  E=-4.009704D-01
-              MO Center=  1.1D+00,  1.5D-01,  2.8D-16, r^2= 2.0D+00
+              MO Center=  1.1D+00,  1.5D-01, -3.6D-16, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      0.384445  2 C  pz                 6      0.352495  1 C  pz         
@@ -681,7 +681,7 @@ task scf property
     48     -0.214439  4 O  pz                51     -0.173233  4 O  pz         
  
  Vector   20  Occ=0.000000D+00  E= 9.067747D-02
-              MO Center=  8.9D-01,  1.5D-02,  1.4D-16, r^2= 3.0D+00
+              MO Center=  8.9D-01,  1.5D-02,  2.9D-16, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.621145  1 C  pz                23     -0.459696  2 C  pz         
@@ -691,7 +691,7 @@ task scf property
     65      0.155474  5 O  pz         
  
  Vector   21  Occ=0.000000D+00  E= 1.933962D-01
-              MO Center= -2.6D+00,  1.3D-01, -3.8D-16, r^2= 2.6D+00
+              MO Center= -2.6D+00,  1.3D-01,  3.3D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     87      1.532433  9 H  s                 17     -0.762684  2 C  s          
@@ -701,7 +701,7 @@ task scf property
     60      0.181785  5 O  px                 3      0.180050  1 C  s          
  
  Vector   22  Occ=0.000000D+00  E= 1.990748D-01
-              MO Center=  2.4D+00,  1.2D+00,  7.7D-17, r^2= 4.4D+00
+              MO Center=  2.4D+00,  1.2D+00,  8.2D-17, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.857859  1 C  s                 77     -1.791874  7 H  s          
@@ -711,7 +711,7 @@ task scf property
      8      0.218519  1 C  py                35      0.169789  3 C  px         
  
  Vector   23  Occ=0.000000D+00  E= 2.314259D-01
-              MO Center=  1.7D+00, -2.0D-01, -1.4D-15, r^2= 6.0D+00
+              MO Center=  1.7D+00, -2.0D-01,  1.2D-15, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.936960  1 C  s                 72     -1.805329  6 H  s          
@@ -720,7 +720,7 @@ task scf property
      8     -0.489914  1 C  py                 5     -0.154259  1 C  py         
  
  Vector   24  Occ=0.000000D+00  E= 2.626515D-01
-              MO Center=  1.3D-01, -2.5D-02,  3.0D-15, r^2= 2.9D+00
+              MO Center=  1.3D-01, -2.5D-02,  6.0D-16, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     37     -0.804941  3 C  pz                23      0.756689  2 C  pz         
@@ -730,7 +730,7 @@ task scf property
     62      0.158924  5 O  pz         
  
  Vector   25  Occ=0.000000D+00  E= 2.688800D-01
-              MO Center=  1.9D+00,  3.8D-01, -1.9D-16, r^2= 6.9D+00
+              MO Center=  1.9D+00,  3.8D-01, -1.1D-15, r^2= 6.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     77     -1.706163  7 H  s                 72      1.689090  6 H  s          
@@ -740,7 +740,7 @@ task scf property
     87     -0.319009  9 H  s                  3     -0.288918  1 C  s          
  
  Vector   26  Occ=0.000000D+00  E= 3.855495D-01
-              MO Center= -4.6D-01, -2.3D-01, -1.3D-15, r^2= 3.7D+00
+              MO Center= -4.6D-01, -2.3D-01,  5.2D-16, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      4.026240  3 C  s                 45     -1.439431  4 O  s          
@@ -750,7 +750,7 @@ task scf property
     50     -0.560923  4 O  py                82     -0.528079  8 H  s          
  
  Vector   27  Occ=0.000000D+00  E= 4.475195D-01
-              MO Center=  5.8D-01,  2.5D-01,  3.0D-16, r^2= 3.9D+00
+              MO Center=  5.8D-01,  2.5D-01,  1.5D-16, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      3.533345  2 C  px                 3     -2.731556  1 C  s          
@@ -760,7 +760,7 @@ task scf property
      7      0.878572  1 C  px                30      0.524028  3 C  s          
  
  Vector   28  Occ=0.000000D+00  E= 4.523376D-01
-              MO Center=  1.5D+00, -1.4D-01,  5.7D-17, r^2= 4.3D+00
+              MO Center=  1.5D+00, -1.4D-01, -2.4D-16, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      6.048068  2 C  s                  3     -4.672145  1 C  s          
@@ -770,7 +770,7 @@ task scf property
     59     -0.983223  5 O  s                 36      0.975052  3 C  py         
  
  Vector   29  Occ=0.000000D+00  E= 4.789847D-01
-              MO Center=  2.6D-01,  3.3D-01, -2.4D-17, r^2= 3.8D+00
+              MO Center=  2.6D-01,  3.3D-01,  1.2D-17, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      2.858248  2 C  s                  3     -2.090889  1 C  s          
@@ -780,7 +780,7 @@ task scf property
     35      0.814942  3 C  px                63      0.614144  5 O  px         
  
  Vector   30  Occ=0.000000D+00  E= 5.702926D-01
-              MO Center=  1.4D+00,  5.8D-01,  4.7D-15, r^2= 2.8D+00
+              MO Center=  1.4D+00,  5.8D-01,  1.7D-15, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      2.332617  2 C  s                 31     -1.303425  3 C  s          
@@ -830,7 +830,7 @@ task scf property
      2   1 1 0      0.077897      0.000000      0.000002
      2   1 0 1     -0.000000      0.000000      0.000000
      2   0 2 0    -24.880694      0.000000     90.697964
-     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 1 1     -0.000000      0.000000      0.000000
      2   0 0 2    -22.450650      0.000000      0.000000
  
 
@@ -860,45 +860,40 @@ task scf property
               3   2.1535052593   1.5156908043    6.80D-01
               4   2.1555044144   1.5083642626    1.99D-01
               5   2.1555070455   1.5083594177    8.89D-03
-              6   2.1555070209   1.5083589529    8.63D-05
-              7   2.1555070209   1.5083589538    6.36D-06
-              8   2.1555070209   1.5083589538    9.22D-08
-              9   2.1555070209   1.5083589538    5.27D-09
+              6   2.1555070222   1.5083589530    8.63D-05
+              7   2.1555070222   1.5083589538    6.36D-06
+              8   2.1555070222   1.5083589538    9.22D-08
+              9   2.1555070222   1.5083589538    5.27D-09
 
  IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for IBOs in the IAO basis
 
- IAO-IBO localized orbitals
+ IBOs (occ) :
 
-    1     -20.408687 2.000      5( 1.00)
-    2     -20.147892 2.000      4( 1.00)
-    3     -11.292087 2.000      3( 1.00)
-    4     -11.136773 2.000      1( 1.00)
-    5     -11.124537 2.000      2( 1.00)
-    6      -1.380469 2.000      4( 0.60)     3( 0.40)
-    7      -1.136467 2.000      5( 0.64)     3( 0.36)
-    8      -1.090083 2.000      4( 1.00)
-    9      -1.040643 2.000      5( 0.69)     9( 0.31)
-   10      -1.025814 2.000      2( 0.50)     1( 0.50)
-   11      -0.908331 2.000      3( 0.51)     2( 0.48)
-   12      -0.840377 2.000      5( 0.99)
-   13      -0.734854 2.000      1( 0.57)     7( 0.42)
-   14      -0.727325 2.000      1( 0.58)     6( 0.41)
-   15      -0.726630 2.000      2( 0.57)     8( 0.42)
-   16      -0.567506 2.000      5( 0.93)     3( 0.06)     4( 0.01)
-   17      -0.527005 2.000      4( 0.73)     3( 0.26)
-   18      -0.507592 2.000      4( 0.93)     3( 0.04)     5( 0.01)     2( 0.01)
-   19      -0.424380 2.000      2( 0.53)     1( 0.43)     3( 0.04)
+ orbital         e(au) occ      atom(weight) ...
+       1     -20.40869 2.000       5( 1.00)
+       2     -20.14789 2.000       4( 1.00)
+       3     -11.29209 2.000       3( 1.00)
+       4     -11.13677 2.000       1( 1.00)
+       5     -11.12454 2.000       2( 1.00)
+       6      -1.38047 2.000       4( 0.60)      3( 0.40)
+       7      -1.13647 2.000       5( 0.64)      3( 0.36)
+       8      -1.09008 2.000       4( 1.00)
+       9      -1.04064 2.000       5( 0.69)      9( 0.31)
+      10      -1.02581 2.000       2( 0.50)      1( 0.50)
+      11      -0.90833 2.000       3( 0.51)      2( 0.48)
+      12      -0.84038 2.000       5( 0.99)
+      13      -0.73485 2.000       1( 0.57)      7( 0.42)
+      14      -0.72732 2.000       1( 0.58)      6( 0.41)
+      15      -0.72663 2.000       2( 0.57)      8( 0.42)
+      16      -0.56751 2.000       5( 0.93)      3( 0.06)      4( 0.01)
+      17      -0.52700 2.000       4( 0.73)      3( 0.26)
+      18      -0.50759 2.000       4( 0.93)      3( 0.04)      5( 0.01)      2( 0.01)
+      19      -0.42438 2.000       2( 0.53)      1( 0.43)      3( 0.04)
  
 
  IBO localization (occ): IBOs will be stored
- in file locorb.movecs, number 
-          1  to         19
-
-
- IBO loc: largest element in C(iao,T) S C(iao) -1:          0.00000000
- Significant deviations from zero may indicate
- elevated numerical noise in the IAO generation
+ in file locorb.movecs, number 1 to 19
 
  non-zero singular values:         10
 
@@ -907,41 +902,60 @@ task scf property
 
            iter   Max. delocal   Mean delocal    Converge
            ----   ------------   ------------    --------
-              1   7.4855751970   4.3168336458    0.00D+00
-              2   2.3398085416   2.0873841008    7.55D-01
-              3   2.1346570467   1.9908868937    3.58D-01
-              4   2.1348158454   1.9903813928    2.36D-02
-              5   2.1348018590   1.9903804763    1.30D-03
-              6   2.1348017645   1.9903804752    8.92D-05
-              7   2.1348017626   1.9903804751    5.81D-06
-              8   2.1348017626   1.9903804751    3.87D-07
-              9   2.1348017626   1.9903804751    2.53D-08
-             10   2.1348017626   1.9903804751    0.00D+00
+              1   6.6031445756   4.4384470629    0.00D+00
+              2   3.0584618366   2.2466979528    7.65D-01
+              3   2.1352648694   1.9905418351    6.92D-01
+              4   2.1347623003   1.9903836321    1.34D-02
+              5   2.1348015924   1.9903804792    3.23D-03
+              6   2.1348017600   1.9903804746    2.04D-04
+              7   2.1348017624   1.9903804750    1.43D-05
+              8   2.1348017624   1.9903804750    9.45D-07
+              9   2.1348017624   1.9903804750    6.17D-08
+             10   2.1348017624   1.9903804750    5.27D-09
 
  IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for IBOs in the IAO basis
 
- IAO-IBO localized orbitals
+ IBOs (vir) :
 
-    1       0.209314 0.000      1( 0.55)     2( 0.44)
-    2       0.251712 0.000      3( 0.64)     4( 0.25)     5( 0.07)     2( 0.03)
-    3       0.441767 0.000      9( 0.69)     5( 0.30)
-    4       0.571110 0.000      7( 0.57)     1( 0.42)
-    5       0.576430 0.000      6( 0.58)     1( 0.41)
-    6       0.588168 0.000      8( 0.57)     2( 0.42)
-    7       0.612417 0.000      3( 0.61)     5( 0.34)     4( 0.04)
-    8       0.678788 0.000      2( 0.50)     3( 0.47)     4( 0.02)
-    9       0.845663 0.000      3( 0.59)     4( 0.40)
-   10       0.862369 0.000      1( 0.50)     2( 0.50)
+ orbital         e(au) occ      atom(weight) ...
+       1       0.20931 0.000       1( 0.55)      2( 0.44)
+       2       0.25171 0.000       3( 0.64)      4( 0.25)      5( 0.07)      2( 0.03)
+       3       0.44177 0.000       9( 0.69)      5( 0.30)
+       4       0.57111 0.000       7( 0.57)      1( 0.42)
+       5       0.57643 0.000       6( 0.58)      1( 0.41)
+       6       0.58817 0.000       8( 0.57)      2( 0.42)
+       7       0.61242 0.000       3( 0.61)      5( 0.34)      4( 0.04)
+       8       0.67879 0.000       2( 0.50)      3( 0.47)      4( 0.02)
+       9       0.84566 0.000       3( 0.59)      4( 0.40)
+      10       0.86237 0.000       1( 0.50)      2( 0.50)
  
 
  IBO localization (vir): IBOs will be stored
- in file locorb.movecs, number 
-         20  to         29
+ in file locorb.movecs, number 20 to 29
 
  IBO transformation (occ.) written to file 
  ./testjob.lmotrans
 
+             IAO-based populations    
+          ----------------------------
+
+          Atom    #        Charge
+          ---------   ----------------
+          C       1       -0.184
+          C       2       -0.209
+          C       3        0.641
+          O       4       -0.545
+          O       5       -0.537
+          H       6        0.161
+          H       7        0.148
+          H       8        0.150
+          H       9        0.375
+          ----------------------------
+          sum              0.000
+
+ IAOs saved to file iaos.movecs (29 orbitals)
+
  Exiting Localization driver routine
 
           -------------
@@ -967,7 +981,7 @@ task scf property
 
  1 a.u. = 2.541766 Debyes 
 
- Task  times  cpu:        0.9s     wall:        0.9s
+ Task  times  cpu:        1.1s     wall:        1.1s
  
  
                                 NWChem Input Module
@@ -989,7 +1003,7 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        22	        14
 	current total bytes		         0	         0
-	maximum total bytes		    139408	  22511320
+	maximum total bytes		    139376	  22511288
 	maximum total K-bytes		       140	     22512
 	maximum total M-bytes		         1	        23
  
@@ -1047,4 +1061,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        1.0s     wall:        1.0s
+ Total times  cpu:        1.2s     wall:        1.2s

QA/tests/localize-pm-aa/localize-pm-aa.nw

@@ -0,0 +1,26 @@
+echo
+start 
+
+geometry 
+C                 1.9750101       -0.0359056        0.0000000
+C                 0.8155445        0.6290773        0.0000000
+C                -0.4769136       -0.0990005        0.0000000
+O                -0.6246729       -1.3065879        0.0000000
+O                -1.5290139        0.7740207        0.0000000
+H                 1.9795702       -1.1269710        0.0000000
+H                 2.9318898        0.4848390        0.0000000
+H                 0.7696874        1.7186370        0.0000000
+H                -2.3334997        0.2190058        0.0000000
+end
+
+basis "ao basis" spherical
+    * library def2-SVP
+end
+
+property
+ localization pm 2
+end
+
+task scf property
+
+

QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw

@@ -1,14 +1,14 @@
 echo
 start metagga_dat
 geometry
- li     0.01002691    -0.94366842     1.43225550
- h     -1.37286946     0.02420936     0.52629308
- h     -0.02940706     3.13404608    -1.03053445
- h      1.37316029     0.05159532     0.52604548
- li     1.94807292    -1.21726078    -0.71290509
- li    -0.01236479     1.28755446     0.09274502
- li    -1.92253586    -1.25587660    -0.71259553
- h     -0.03460612     3.40646322    -0.30519899
+ li    1.41886094    -0.97519294    -0.00213685
+ h     0.52227920     0.01448403    -1.37641561
+ h    -0.99294465     3.13015382    -0.16071498
+ h     0.52812846     0.02093224     1.36933229
+ li   -0.72646082    -1.23567921     1.93800611
+ li    0.10745306     1.27247387    -0.00525518
+ li   -0.73084646    -1.24632666    -1.93625430
+ h    -0.26448317     3.39416572     0.20706284
 end
 charge +1
 
@@ -36,4 +36,4 @@ driver
 end
 
 task dft optimize
-task dft frequencies numerical
+task dft frequencies

QA/tests/neb-h3/neb-h3.nw

@@ -0,0 +1,38 @@
+echo
+memory noverify
+start mcscf_lih2_sto3g_neb_dat
+basis
+  * library sto-3g
+end
+
+geometry units angstroms print xyz noautosym
+H        0.0000000000      0.0000000000      3.0
+H        0.0000000000      0.0000000000      2.254
+H        0.0000000000      0.0000000000     -3.0
+end
+
+geometry endgeom units angstroms print xyz noautosym
+H        0.0000000000      0.0000000000      3.0
+H        0.0000000000      0.0000000000     -2.254
+H        0.0000000000      0.0000000000     -3.0
+end
+
+scf
+  rohf
+  nopen 1
+  doublet
+end
+
+
+neb
+  maxiter 35
+  nbeads 31
+  stepsize 0.10
+  kbeads 0.1
+  freeze1 .true.
+  freezeN .true.
+end
+
+task scf energy
+#task mcscf energy
+task scf neb ignore

QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw

@@ -0,0 +1,145 @@
+# COSMO-VEM solvation results:
+# excitation spectrum data:  GS = initial state, ES = final state
+# iteration #3
+# (1)          GS equilibrium total free energy =     -2419.3240621130
+# (2)               GS polarization free energy =        -0.0469479928 (   -1.2775 eV)
+# (3)                 GSRF ES total free energy =     -2419.2518703361
+# (4)          GSRF ES polarization free energy =        -0.0462179669 (   -1.2577 eV)
+# (5)          GSRF excitation energy (3) - (1) =         0.0721917769 (    1.9644 eV)
+# (6)                  VEM ES total free energy =     -2419.2519518530
+# (7)           VEM ES polarization free energy =        -0.0462461370 (   -1.2584 eV)
+# (8)        fast polarization component of (7) =        -0.0237342086 (   -0.6458 eV)
+# (9)                 1/2 * delV * delQdyn term =        -0.0000281700 (   -0.0008 eV)
+# (10) VEM vertical excitation energy (6) - (1) =         0.0721102600 (    1.9622 eV)
+#
+echo 
+title "p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting"
+
+start 
+
+
+geometry units angstrom
+symmetry d2h
+ H        -12.77626055    -1.35417648     0.00000000
+ H        -12.77626055     1.35417648     0.00000000
+ C        -11.92733377    -0.67419001     0.00000000
+ C        -11.92733377     0.67419001     0.00000000
+ H        -10.91550612    -3.16929606     0.00000000
+ H        -10.91550612     3.16929606     0.00000000
+ C        -10.53054773    -1.07949669     0.00000000
+ C        -10.53054773     1.07949669     0.00000000
+ C        -10.12799741    -2.41457338     0.00000000
+ C        -10.12799741     2.41457338     0.00000000
+ N         -9.70458289     0.00000000     0.00000000
+ H         -9.05535648    -5.10630304     0.00000000
+ H         -9.05535648     5.10630304     0.00000000
+ C         -8.82495359    -2.88813257     0.00000000
+ C         -8.82495359     2.88813257     0.00000000
+ C         -8.38692961    -4.24920097     0.00000000
+ C         -8.38692961     4.24920097     0.00000000
+ H         -7.70650435    -1.08831220     0.00000000
+ H         -7.70650435     1.08831220     0.00000000
+ N         -7.69744258    -2.10961304     0.00000000
+ N         -7.69744258     2.10961304     0.00000000
+ C         -7.02157966    -4.25203838     0.00000000
+ C         -7.02157966     4.25203838     0.00000000
+ C         -6.57821439    -2.89244519     0.00000000
+ C         -6.57821439     2.89244519     0.00000000
+ H         -6.35505884    -5.11038077     0.00000000
+ H         -6.35505884     5.11038077     0.00000000
+ N         -5.65839959     0.00000000     0.00000000
+ C         -5.26649554    -2.42970347     0.00000000
+ C         -5.26649554     2.42970347     0.00000000
+ C         -4.86446289    -1.10528304     0.00000000
+ C         -4.86446289     1.10528304     0.00000000
+ H         -4.46838689    -3.17297996     0.00000000
+ H         -4.46838689     3.17297996     0.00000000
+ C         -3.45147343    -0.71676164     0.00000000
+ C         -3.45147343     0.71676164     0.00000000
+ N         -2.38151207    -1.44748897     0.00000000
+ N         -2.38151207     1.44748897     0.00000000
+ C         -1.21080050    -0.71887652     0.00000000
+ C         -1.21080050     0.71887652     0.00000000
+ H          0.00000000    -2.49209217     0.00000000
+ C          0.00000000    -1.40280773     0.00000000
+ C          0.00000000     1.40280773     0.00000000
+ H          0.00000000     2.49209217     0.00000000
+ C          1.21080050    -0.71887652     0.00000000
+ C          1.21080050     0.71887652     0.00000000
+ N          2.38151207    -1.44748897     0.00000000
+ N          2.38151207     1.44748897     0.00000000
+ C          3.45147343    -0.71676164     0.00000000
+ C          3.45147343     0.71676164     0.00000000
+ H          4.46838689    -3.17297996     0.00000000
+ H          4.46838689     3.17297996     0.00000000
+ C          4.86446289    -1.10528304     0.00000000
+ C          4.86446289     1.10528304     0.00000000
+ C          5.26649554    -2.42970347     0.00000000
+ C          5.26649554     2.42970347     0.00000000
+ N          5.65839959     0.00000000     0.00000000
+ H          6.35505884    -5.11038077     0.00000000
+ H          6.35505884     5.11038077     0.00000000
+ C          6.57821439    -2.89244519     0.00000000
+ C          6.57821439     2.89244519     0.00000000
+ C          7.02157966    -4.25203838     0.00000000
+ C          7.02157966     4.25203838     0.00000000
+ N          7.69744258    -2.10961304     0.00000000
+ N          7.69744258     2.10961304     0.00000000
+ H          7.70650435    -1.08831220     0.00000000
+ H          7.70650435     1.08831220     0.00000000
+ C          8.38692961    -4.24920097     0.00000000
+ C          8.38692961     4.24920097     0.00000000
+ C          8.82495359    -2.88813257     0.00000000
+ C          8.82495359     2.88813257     0.00000000
+ H          9.05535648    -5.10630304     0.00000000
+ H          9.05535648     5.10630304     0.00000000
+ N          9.70458289     0.00000000     0.00000000
+ C         10.12799741    -2.41457338     0.00000000
+ C         10.12799741     2.41457338     0.00000000
+ C         10.53054773    -1.07949669     0.00000000
+ C         10.53054773     1.07949669     0.00000000
+ H         10.91550612    -3.16929606     0.00000000
+ H         10.91550612     3.16929606     0.00000000
+ C         11.92733377    -0.67419001     0.00000000
+ C         11.92733377     0.67419001     0.00000000
+ H         12.77626055    -1.35417648     0.00000000
+ H         12.77626055     1.35417648     0.00000000
+end
+
+basis "ao basis" spherical
+ * library 6-31G*
+END
+
+basis "cd basis" spherical
+* library "Weigend Coulomb Fitting"
+end
+
+driver
+ maxiter 100
+ xyz p2ta-opt
+end
+
+dft
+ maxiter 100
+ xc xcamb88 1.00 lyp 1.0 hfexch 1.00
+ cam 0.33 cam_alpha 0.0 cam_beta 1.0
+ direct
+end
+
+cosmo
+ do_cosmo_vem 1
+ solvent dmso
+end
+
+tddft
+ nroots 5
+ algorithm 1
+ notriplet
+ target 1
+ civecs
+ grad
+   root 1
+   solve_thresh 1d-05
+ end
+end
+task tddft gradient

QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw

@@ -20,12 +20,14 @@ property
 end
 
 scf
+ direct
  uhf
 end
 
 task scf property
 
 dft
+# direct
  xc b3lyp
  odft
 end

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

README.md

@@ -12,11 +12,14 @@
 ![Github Downloads Release 7.2.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.0-release/total)
 ![Github Downloads Release 7.2.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.1-release/total)  
 ![Github Downloads Release 7.2.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.2-release/total)
+![Github Downloads Release 7.2.3](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.3-release/total)
+![Github Downloads Release 7.3.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.3.0-release/total)
+![Github Downloads Release 7.3.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.3.1-release/total)
 
 
 [![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases)
-![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem)
-[![EMSL](https://rawgit.com/nwchemgit/nwchem/master/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov)
+![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem)  
+[![EMSL](https://raw.githubusercontent.com/nwchemgit/nwchem/179015c5af4f2b1b397a7f039b85a9aa202f4139/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov)
  
 ## NWChem: Open Source High-Performance Computational Chemistry
 <img alt="NWChem logo" src="https://raw.githubusercontent.com/nwchemgit/nwchem/master/contrib/git.nwchem/MS3_logo_cropped.png" align=middle width="102pt" height="117pt"/>  
@@ -31,19 +34,19 @@ Source download instructions for developers
 ```
 git clone https://github.com/nwchemgit/nwchem.git
 ```
-* 7.2.2 Release
+* 7.3.1 Release
 ```
-git clone  -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.2
+git clone  -b hotfix/release-7-3-0 https://github.com/nwchemgit/nwchem.git nwchem-7.3.1
 ```
-### Release 7.2.2
+### Release 7.3.1
 
 Release files available at the page  
-https://github.com/nwchemgit/nwchem/releases/tag/v7.2.2-release    
+https://github.com/nwchemgit/nwchem/releases/tag/v7.3.0-release    
 Tar files for download:  
-https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-srconly.2023-11-03.tar.bz2  
-https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-nonsrconly.2023-11-03.tar.bz2  
+https://github.com/nwchemgit/nwchem/releases/download/v7.3.1-release/nwchem-7.3.1-release.revision-23c3b41b-srconly.2025-11-06.tar.bz2  
+https://github.com/nwchemgit/nwchem/releases/download/v7.3.1-release/nwchem-7.3.1-release.revision-23c3b41b-nonsrconly.2025-11-06.tar.bz2  
 Release notes available at  
-https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.2.md  
+https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.3.1.md  
 
 ### Documentation
 https://nwchemgit.github.io

contrib/getfiles.nwchem

@@ -1,15 +1,26 @@
 #!/usr/bin/env bash
 #
 # $Id$
+source $NWCHEM_TOP/src/libext/libext_utils/getfiles_utils.sh
 cd $NWCHEM_TOP/src/nwpw/nwpwlib/nwpwxc/
 rm -f dftd3.tgz
-wget https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dftd3.tgz
+wget https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/dftd3.tgz
+#openblas
 cd $NWCHEM_TOP/src/libext/openblas
-VERSION=0.3.13
-rm -rf OpenBLAS*gz
-curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz
+rm -rf OpenB* openblas*
+get_openblas
+#scalapack
 cd $NWCHEM_TOP/src/libext/scalapack
-COMMIT=bc6cad585362aa58e05186bb85d4b619080c45a9
-rm -f scalapack-$COMMIT.zip
-curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.zip -o scalapack-$COMMIT.zip
-
+rm -rf scalapa*
+get_scalapack
+#ELPA
+cd $NWCHEM_TOP/src/libext/elpa
+rm -rf elpa*
+get_elpa 
+#caching
+if [ ! -z "$1" ]; then
+    rsync -av $NWCHEM_TOP/src/nwpw/nwpwlib/nwpwxc/dftd3.tgz "$1"/.
+    rsync -av $NWCHEM_TOP/src/libext/openblas/OpenBLAS*gz "$1"/.
+    rsync -av $NWCHEM_TOP/src/libext/scalapack/scalapack*tar*gz "$1"/.
+    rsync -av $NWCHEM_TOP/src/libext/elpa/elpa*tar.gz "$1"/.
+fi

contrib/git.nwchem/dotar_release.sh

@@ -1,12 +1,15 @@
 #!/usr/bin/env bash
 #arg #1 release name
 #arg #2 input_date
-if [ $# != 2 ]; then echo need 2 arguments: version and date \(format: YYYY-MM-DD\) ; exit 123 ;fi
+#arg #3 branch
+if [ $# != 3 ]; then echo need 3 arguments: version, date \(format: YYYY-MM-DD\) and branch ; exit 123 ;fi
 release_version=$1
 input_date=$2
+branch=$3
 echo " input arguments "
 echo " version = $release_version"
 echo " input_date = $input_date"
+echo " branch = $branch"
 #Vx=7
 #Vy=2
 #Vz=3
@@ -17,14 +20,13 @@ export USE_MPI=y
 TOPDIR=nwchem-"$release_version"
 echo TOPDIR is $TOPDIR
 #BRANCH=release-"$Vx"-"$Vy"-"$Vz"
-BRANCH=hotfix/release-7-2-0
 #TOPDIR=nwchem
 #BRANCH=master
 # need to change BRANCH for patch releases
 rm -rf temp.$input_date
 mkdir -p temp.$input_date
 cd temp.$input_date
-git clone --depth 1 --shallow-submodules -b $BRANCH https://github.com/nwchemgit/nwchem $TOPDIR
+git clone --depth 1 --shallow-submodules -b $branch https://github.com/$GITHUB_REPOSITORY_OWNER/nwchem $TOPDIR
 cd $TOPDIR/src/tools
 rm -f *.tar.*
 ./get-tools-github
@@ -37,8 +39,8 @@ patch -p1  < ../contrib/git.nwchem/use6432y.patch
 # do  make 64_to_32
 export BLAS_SIZE=4
 export USE_TBLITE=1
-export NWCHEM_MODULES=all\ python\ gwmol\ xtb
-make nwchem_config NWCHEM_MODULES=all\ python\ xtb
+export NWCHEM_MODULES=all\ python\ gwmol\ xtb\ bsemol
+make nwchem_config NWCHEM_MODULES=all\ python\ xtb\ bsemol
 export EACCSD=1
 export IPCCSD=1
 export CCSDTQ=1

contrib/python/nwchem_tddft_spectrum.py

@@ -34,9 +34,9 @@ from pylab import *
 def parse_nwchem_output(fname):
     import re
     from pprint import pprint
-    singlet_pat = re.compile('\s+Root\s+\d+\s+singlet')
-    triplet_pat = re.compile('\s+Root\s+\d+\s+triplet')
-    unrestricted_pat = re.compile('\s+Root\s+\d')
+    singlet_pat = re.compile(r'\s+Root\s+\d+\s+singlet')
+    triplet_pat = re.compile(r'\s+Root\s+\d+\s+triplet')
+    unrestricted_pat = re.compile(r'\s+Root\s+\d')
     singlets = []
     triplets = []
     unrestricted = []
@@ -59,7 +59,7 @@ def parse_nwchem_output(fname):
 
 def parse_element(line,f):
     import re
-    oscillator_pat = re.compile('\s+Oscillator')
+    oscillator_pat = re.compile(r'\s+Oscillator')
     words = line.split()
     try:
         energy = float(words[4])

release.notes.7.3.0.md

@@ -0,0 +1,52 @@
+NWChem Version 7.3.0 Release Notes
+==================================
+
+NWChem is now available on Github at
+https://github.com/nwchemgit/nwchem
+
+User Manual available from the NWChem website
+https://nwchemgit.github.io
+
+NWChem 7.3.0 is released as open-source under the ECL 2.0 license.
+
+NWChem 7.3.0 will be released with the latest Global Arrays Toolkit (v5.9.2).
+
+The change log below is relative to the 7.3.0 code base.
+
+NEW FUNCTIONALITY
+-----
+
+   * Solvation: new cavity construction approach based on the solvent-excluding surface (SES),
+     using the GEPOL algorithm
+   * Solvation: added .cosmo file generation to be used by COSMO-RS and COSMO-SAC 
+   * Bethe-Salpeter Equation
+
+BUG FIXES/ENHANCEMENTS
+-----
+
+   * port to GNU 15 compiler
+   * port to LLVM Flang 21 compiler
+   * port to Intel OneAPI 2025 compiler [PR#1116](https://github.com/nwchemgit/nwchem/pull/1116)
+   * enhancement to the socket driver [PR#1145](https://github.com/nwchemgit/nwchem/pull/1145)
+   * removed dependence from PeIGS library (that can only be installed when USE_PEIGS=Y)
+   * IBO code improvements [PR#1065](https://github.com/nwchemgit/nwchem/pull/1065)
+   
+   
+   
+
+GITHUB ISSUES ADDRESSED
+----
+   * [RT-TDDFT treference keyword not working](https://github.com/nwchemgit/nwchem/issues/1160)
+   * [BUG: NWChem socket driver exits in a single-shot](https://github.com/nwchemgit/nwchem/issues/1144)
+   * [Bug in fitted Coulomb when geometry has dummy atoms](https://github.com/nwchemgit/nwchem/issues/1139)
+   * [Bug in libxc interface while using a metaGGA functional and cgmin](https://github.com/nwchemgit/nwchem/issues/1137)
+   * [Multiple task operations in single command line](https://github.com/nwchemgit/nwchem/issues/1119)
+   * [Crash when geometry name with more than 63 characters](https://github.com/nwchemgit/nwchem/issues/1106)
+   * [Solvation: egas variable not initialized when do_gasphase=false](https://github.com/nwchemgit/nwchem/issues/1101)
+   * [rt_tddft: data corruption when more than 100 geometries are used](https://github.com/nwchemgit/nwchem/issues/1075)
+   * [r2SCAN implementation error](https://github.com/nwchemgit/nwchem/issues/1067)
+   * [Problem with downloading DFT-D3 library](https://github.com/nwchemgit/nwchem/issues/1053)
+   * [task bsse not compatible with sodft](https://github.com/nwchemgit/nwchem/issues/1049)
+   * [ECP atom label incorrectly applied](https://github.com/nwchemgit/nwchem/issues/1037)
+   * [Dead URL in contrib/getfiles.nwchem for dftd3.tgz](https://github.com/nwchemgit/nwchem/issues/1011)
+   * [pspw_md QA fails on arm64 MacOS with gfortran-12 and clang-15](https://github.com/nwchemgit/nwchem/issues/970)

release.notes.7.3.1.md

@@ -0,0 +1,26 @@
+NWChem Version 7.3.1 Release Notes
+==================================
+
+NWChem is now available on Github at
+https://github.com/nwchemgit/nwchem
+
+User Manual available from the NWChem website
+https://nwchemgit.github.io
+
+NWChem 7.3.1 is released as open-source under the ECL 2.0 license.
+
+NWChem 7.3.1 will be released with the latest Global Arrays Toolkit (v5.9.2).
+
+The  7.3.1 release is a maintenance release containing fixes/enhancements for the NWChem 7.3.0 tree
+
+The change log below is relative to the [7.3.0](release.notes.7.3.0.md) code base.
+
+NEW FUNCTIONALITY
+-----
+
+   N/A  
+
+GITHUB ISSUES ADDRESSED
+----
+   * [water_pme QA test fails: Illegal input to pfft3d](https://github.com/nwchemgit/nwchem/issues/1196)
+   

src/GNUmakefile

@@ -41,7 +41,7 @@ ifdef SUMO
 	$(RANLIB) $(LIBDIR)/libnwchem-sumo.a
 endif
 	/bin/rm -f nwchem.o stubs.o
-	$(INSTALL)
+	$(INSTALL_MSG)
 #
 # This to link only and avoid tedious subdir makes
 #
@@ -62,7 +62,7 @@ ifdef SUMO
 	$(RANLIB) $(LIBDIR)/libnwchem-sumo.a
 endif
 #	/bin/rm -f nwchem.o stubs.o
-	$(INSTALL)
+	$(INSTALL_MSG)
 
 ccalink:
 	@echo "NWCHEM_CORE_LIBS = $(LIBS)" > ./cca/makefile.h
@@ -79,7 +79,7 @@ ifeq ($(TARGET),SOLARIS)
 endif
 	$(LINK.f) -p -o nwchem_prof nwchem.o stubs.o -lnwctask $(LIBS)
 	/bin/rm -f nwchem.o stubs.o
-	$(INSTALL)
+	$(INSTALL_MSG)
 #
 # This for linking test version
 #
@@ -88,7 +88,7 @@ ifeq ($(TARGET),SOLARIS)
 	/bin/rm -f nwchem_test
 endif
 	$(LINK.f) -o nwchem_test nwchem.o stubs.o -lnwctask $(LIBS)
-	$(INSTALL)
+	$(INSTALL_MSG)
 
 configure_ga:
 ifdef OLD_GA
@@ -133,7 +133,7 @@ realclean:
 	-$(RM) $(LIBDIR)/*.a $(BINDIR)/*
 	-$(RM) *.db movecs fort.41 fort.44
 	-$(RM) util/util_version.F
-	-$(RM) mpi_include.txt ga_cppflags.txt  ga_ldflags.txt  ga_use_scalapack.txt oblas_ompcheck_done.txt
+	-$(RM) libmpi.txt mpi_lib.txt mpi_include.txt ga_cppflags.txt  ga_ldflags.txt  ga_use_scalapack.txt oblas_ompcheck_done.txt peigs_check_done.txt
 	@# -$(RM) 64_to_32 32_to_64 deps_stamp # This conversion is such a hassle that realclean should not force it.
 
 .PHONY:	cleanF