mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-22 06:55:28 -04:00
Compare commits
No commits in common. "master" and "v7.2.3-release" have entirely different histories.
master
...
v7.2.3-rel
1889 changed files with 159491 additions and 993054 deletions
2
.github/workflows/check_64_to_32.yml
vendored
2
.github/workflows/check_64_to_32.yml
vendored
|
|
@ -19,7 +19,7 @@ jobs:
|
|||
runs-on: ubuntu-latest
|
||||
steps:
|
||||
- name: Checkout code
|
||||
uses: actions/checkout@v7
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
show-progress:
|
||||
fetch-depth: 1
|
||||
|
|
|
|||
14
.github/workflows/docker_actions.yml
vendored
14
.github/workflows/docker_actions.yml
vendored
|
|
@ -22,31 +22,31 @@ jobs:
|
|||
timeout-minutes: 420
|
||||
steps:
|
||||
- name: Checkout
|
||||
uses: actions/checkout@v7
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
repository: 'nwchemgit/nwchem-dockerfiles'
|
||||
fetch-depth: 5
|
||||
- name: Setup cache
|
||||
id: setup-cache
|
||||
uses: actions/cache@v6
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: |
|
||||
~/cache
|
||||
key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002
|
||||
- name: Qemu
|
||||
id: qemu
|
||||
uses: docker/setup-qemu-action@v4
|
||||
uses: docker/setup-qemu-action@v3
|
||||
with:
|
||||
image: tonistiigi/binfmt:qemu-v8.1.5
|
||||
image: tonistiigi/binfmt:qemu-v6.0.0-10
|
||||
- name: Available platforms
|
||||
run: |
|
||||
echo ${{ steps.qemu.outputs.platforms }}
|
||||
docker images
|
||||
- name: Set up Docker Buildx
|
||||
uses: docker/setup-buildx-action@v4
|
||||
uses: docker/setup-buildx-action@v3
|
||||
with:
|
||||
driver-opts: |
|
||||
image=moby/buildkit:v0.18.2
|
||||
image=moby/buildkit:v0.10.4
|
||||
- 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@v7
|
||||
uses: docker/build-push-action@v6
|
||||
with:
|
||||
push: false
|
||||
context: ${{ matrix.folder }}
|
||||
|
|
|
|||
294
.github/workflows/github_actions.yml
vendored
294
.github/workflows/github_actions.yml
vendored
|
|
@ -21,7 +21,7 @@ jobs:
|
|||
matrix:
|
||||
blas: [build_openblas]
|
||||
blas_size: [8]
|
||||
os: [ubuntu-latest, macos-latest, ubuntu-24.04-arm]
|
||||
os: [ubuntu-20.04, macos-latest]
|
||||
experimental: [false]
|
||||
mpi_impl:
|
||||
- openmpi
|
||||
|
|
@ -39,8 +39,12 @@ 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-latest
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -49,7 +53,7 @@ jobs:
|
|||
cc: gcc
|
||||
blas: "libopenblas64-openmp-dev"
|
||||
blas_size: 8
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -59,7 +63,7 @@ jobs:
|
|||
build_plumed: 1
|
||||
use_openmp: 2
|
||||
use_tblite: 1
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -70,7 +74,7 @@ jobs:
|
|||
blas_size: 4
|
||||
use_openmp: 2
|
||||
use_tblite: 1
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -79,25 +83,25 @@ jobs:
|
|||
blas: "build_openblas"
|
||||
use_openmp: 2
|
||||
use_tblite: 1
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: intel
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "xtb driver solvation"
|
||||
fc: ifx
|
||||
fc: ifort
|
||||
blas: "build_openblas"
|
||||
blas_size: 4
|
||||
use_openmp: 2
|
||||
use_tblite: 1
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: intel
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "xtb driver solvation"
|
||||
fc: ifx
|
||||
fc: ifort
|
||||
use_openmp: 2
|
||||
use_tblite: 1
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -105,7 +109,7 @@ jobs:
|
|||
fc: nvfortran
|
||||
use_openmp: 2
|
||||
use_tblite: 1
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: ARMCI
|
||||
|
|
@ -120,7 +124,7 @@ jobs:
|
|||
blas: "libopenblas-pthread-dev"
|
||||
fc: gfortran
|
||||
blas_size: 4
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -128,31 +132,21 @@ jobs:
|
|||
fc: gfortran
|
||||
blas: "internal"
|
||||
blas_size: 4
|
||||
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
|
||||
- os: ubuntu-20.04
|
||||
experimental: false
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-PR
|
||||
nwchem_modules: "tinyqmpw python"
|
||||
fc: gfortran-11
|
||||
cc: gcc-11
|
||||
- os: ubuntu-latest
|
||||
- os: ubuntu-22.04
|
||||
experimental: false
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "tce"
|
||||
fc: gfortran-11
|
||||
cc: gcc-11
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -161,9 +155,8 @@ jobs:
|
|||
cc: gcc
|
||||
use_libxc: -1
|
||||
blas: "internal"
|
||||
use_peigs: 1
|
||||
blas_size: 8
|
||||
- os: ubuntu-latest
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -171,62 +164,75 @@ jobs:
|
|||
fc: gfortran-11
|
||||
cc: gcc-11
|
||||
use_libxc: -1
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "tinyqmpw python"
|
||||
fc: amdflang
|
||||
cc: amdclang
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "tce"
|
||||
fc: amdflang
|
||||
cc: amdclang
|
||||
- os: ubuntu-latest
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
mpi_impl: intel
|
||||
armci_network: MPI-PR
|
||||
nwchem_modules: "tinyqmpw python"
|
||||
fc: ifx
|
||||
fc: ifort
|
||||
use_openmp: 2
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: build_mpich
|
||||
mpi_impl: 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: ifx
|
||||
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
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -234,77 +240,69 @@ jobs:
|
|||
fc: gfortran
|
||||
cc: gcc
|
||||
use_libxc: 1
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: intel
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "tinyqmpw"
|
||||
fc: ifx
|
||||
fc: ifort
|
||||
cc: icx
|
||||
use_libxc: 1
|
||||
- os: macos-latest
|
||||
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
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "tinyqmpw"
|
||||
fc: gfortran-13
|
||||
fc: gfortran-12
|
||||
cc: gcc
|
||||
use_libxc: 1
|
||||
xcode_version: 15.3
|
||||
- os: macos-15
|
||||
experimental: true
|
||||
- os: macos-14
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "tinyqmpw python"
|
||||
fc: gfortran-14
|
||||
fc: gfortran-13
|
||||
use_libxc: 1
|
||||
xcode_version: 15.2
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
- os: ubuntu-20.04
|
||||
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-latest
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
mpi_impl: build_mpich
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "nwdft solvation driver"
|
||||
fc: nvfortran
|
||||
cc: gcc
|
||||
use_simint: 1
|
||||
- os: ubuntu-latest
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
mpi_impl: intel
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "nwdft solvation driver"
|
||||
fc: ifx
|
||||
fc: ifort
|
||||
cc: icx
|
||||
use_simint: 1
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-PR
|
||||
nwchem_modules: "tinyqmpw python"
|
||||
fc: gfortran-10
|
||||
cc: gcc-10
|
||||
use_libxc: 1
|
||||
- os: macos-15
|
||||
experimental: true
|
||||
- os: macos-14
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-PR
|
||||
nwchem_modules: "qmandpw qmd"
|
||||
fc: gfortran-13
|
||||
fc: gfortran-12
|
||||
xcode_version: 15.0.1
|
||||
- os: macos-latest
|
||||
experimental: true
|
||||
|
|
@ -318,19 +316,26 @@ jobs:
|
|||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "tinyqmpw python"
|
||||
fc: gfortran-14
|
||||
cc: gcc-14
|
||||
nwchem_modules: "tinyqmpw"
|
||||
fc: gfortran-12
|
||||
cc: gcc-12
|
||||
xcode_version: 15.4
|
||||
- os: macos-latest
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "tinyqmpw"
|
||||
fc: gfortran-14
|
||||
fc: gfortran-13
|
||||
blas: "accelerate"
|
||||
blas_size: 4
|
||||
- os: ubuntu-22.04
|
||||
- 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
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -339,14 +344,14 @@ jobs:
|
|||
cc: gcc-10
|
||||
use_openmp: 2
|
||||
blas: "build_openblas"
|
||||
- os: ubuntu-latest
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
mpi_impl: intel
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "qmandpw qmd"
|
||||
fc: ifx
|
||||
fc: ifort
|
||||
use_openmp: 2
|
||||
- os: ubuntu-22.04
|
||||
- os: ubuntu-20.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -361,26 +366,33 @@ jobs:
|
|||
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
|
||||
fc: nvfortran
|
||||
cc: gcc
|
||||
- os: ubuntu-latest
|
||||
- os: ubuntu-22.04
|
||||
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-latest
|
||||
- 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
|
||||
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-latest
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
mpi_impl: build_mpich
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "tinyqmpw"
|
||||
fc: flang-20
|
||||
- os: ubuntu-latest
|
||||
fc: flang-new-20
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
mpi_impl: mpich
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -392,7 +404,7 @@ jobs:
|
|||
armci_network: MPI-TS
|
||||
nwchem_modules: "tinyqmpw"
|
||||
fc: flang-new-18
|
||||
- os: ubuntu-latest
|
||||
- os: ubuntu-22.04
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
|
|
@ -410,33 +422,33 @@ jobs:
|
|||
cc: gcc
|
||||
blas: "brew_openblas"
|
||||
blas_size: 4
|
||||
- os: macos-latest
|
||||
- os: macos-14
|
||||
experimental: true
|
||||
mpi_impl: openmpi
|
||||
armci_network: MPI-TS
|
||||
nwchem_modules: "all"
|
||||
fc: gfortran-15
|
||||
cc: gcc-15
|
||||
blas: "build_openblas"
|
||||
blas_size: 8
|
||||
nwchem_modules: "nwdft driver solvation"
|
||||
fc: gfortran
|
||||
cc: gcc
|
||||
blas: "brew_openblas"
|
||||
blas_size: 4
|
||||
xcode_version: 15.0.1
|
||||
fail-fast: false
|
||||
env:
|
||||
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 }}
|
||||
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 }}
|
||||
continue-on-error: ${{ matrix.experimental }}
|
||||
steps:
|
||||
- name: pkg cleanup
|
||||
|
|
@ -445,44 +457,44 @@ 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 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 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 [[ $ubuntu_ver == "22.04" ]]; then
|
||||
sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
|
||||
fi
|
||||
sudo apt-get -y clean
|
||||
sudo apt-get autoremove -y
|
||||
sudo apt-get autoremove -y
|
||||
dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
|
||||
df -h
|
||||
fi
|
||||
shell: bash
|
||||
- name: Checkout code
|
||||
uses: actions/checkout@v7
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
show-progress:
|
||||
fetch-depth: 200
|
||||
- name: Install Python
|
||||
uses: actions/setup-python@v7
|
||||
uses: actions/setup-python@v5
|
||||
with:
|
||||
python-version: "3.12"
|
||||
- name: Get Instruction
|
||||
id: get-simd
|
||||
run: |
|
||||
./travis/cpuinfo.sh
|
||||
echo "simd=$(./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@v6
|
||||
uses: actions/cache@v4
|
||||
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.openmp }}${{ env.simd }}${{ env.microarch}}-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.simd }}-nwchemcache-v003
|
||||
- name: build environment
|
||||
run: |
|
||||
pwd
|
||||
|
|
@ -492,11 +504,6 @@ 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: |
|
||||
|
|
@ -508,17 +515,20 @@ 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: ${{ failure() && steps.qa_test.outcome == 'failure' }}
|
||||
# if: steps.qa_test.outcome == 'failure' || steps.qa_test.outcome == 'cancelled'
|
||||
if: ${{ failure() }} && steps.qa_test.outcome == 'failure'
|
||||
run: |
|
||||
./travis/check_qas.sh
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
150
.github/workflows/github_actions_archs.yml
vendored
Normal file
150
.github/workflows/github_actions_archs.yml
vendored
Normal file
|
|
@ -0,0 +1,150 @@
|
|||
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
|
||||
|
||||
4
.github/workflows/lint_python.yml
vendored
4
.github/workflows/lint_python.yml
vendored
|
|
@ -11,8 +11,8 @@ jobs:
|
|||
lint_python:
|
||||
runs-on: ubuntu-latest
|
||||
steps:
|
||||
- uses: actions/checkout@v7
|
||||
- uses: actions/setup-python@v7
|
||||
- uses: actions/checkout@v4
|
||||
- uses: actions/setup-python@v5
|
||||
with:
|
||||
python-version: '3.12.3'
|
||||
- run: pip install --upgrade pip wheel
|
||||
|
|
|
|||
48
.github/workflows/nwchem_releasetar.yaml
vendored
48
.github/workflows/nwchem_releasetar.yaml
vendored
|
|
@ -10,53 +10,17 @@ on:
|
|||
type: choice
|
||||
options:
|
||||
- nightly
|
||||
- 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
|
||||
- 7.2.3
|
||||
|
||||
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/$GITHUB_REF_NAME/contrib/git.nwchem/dotar_release.sh
|
||||
chmod +x ./dotar_release.sh
|
||||
- name: generate date
|
||||
|
|
@ -68,18 +32,18 @@ jobs:
|
|||
echo "tmpdir_name=temp.${{ env.input_date }}" >> $GITHUB_ENV
|
||||
- name: run script
|
||||
run: |
|
||||
./dotar_release.sh ${{ github.event.inputs.nwchem_version }} ${{ env.input_date }} ${{ github.event.inputs.branch }}
|
||||
./dotar_release.sh ${{ github.event.inputs.nwchem_version }} ${{ env.input_date }}
|
||||
- name: check tempdir
|
||||
run: |
|
||||
ls -lrt ${{ env.tmpdir_name }}/*tar*
|
||||
- name: Upload artifacts
|
||||
uses: actions/upload-artifact@v7
|
||||
uses: actions/upload-artifact@v4
|
||||
with:
|
||||
name: nwchem-tarball
|
||||
path: ${{ env.tmpdir_name }}/*tar*
|
||||
- if: github.event.inputs.release_version == 'nightly'
|
||||
name: Nightly
|
||||
uses: softprops/action-gh-release@v3
|
||||
uses: softprops/action-gh-release@v2
|
||||
with:
|
||||
prerelease: true
|
||||
name: nightly
|
||||
|
|
@ -88,11 +52,11 @@ jobs:
|
|||
fail_on_unmatched_files: true
|
||||
- if: github.event.inputs.release_version != 'nightly'
|
||||
name: Release
|
||||
uses: softprops/action-gh-release@v3
|
||||
uses: softprops/action-gh-release@v2
|
||||
with:
|
||||
prerelease: true
|
||||
draft: true
|
||||
name: NWChem ${{ github.event.inputs.nwchem_version }}
|
||||
name: ${{ github.event.inputs.nwchem_version }}
|
||||
tag_name: v${{ github.event.inputs.nwchem_version }}-release
|
||||
files: ${{ env.tmpdir_name }}/*tar*
|
||||
fail_on_unmatched_files: true
|
||||
|
|
|
|||
|
|
@ -59,7 +59,6 @@ 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 $np x2c-h2se
|
||||
|
|
|
|||
|
|
@ -41,9 +41,5 @@ let "myexit+=$?"
|
|||
./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 $myexit
|
||||
|
|
|
|||
|
|
@ -92,8 +92,6 @@ let "myexit+=$?"
|
|||
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 $np dft_cr2
|
||||
|
|
@ -194,8 +192,6 @@ let "myexit+=$?"
|
|||
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 $np natom_iorb
|
||||
|
|
@ -346,10 +342,6 @@ let "myexit+=$?"
|
|||
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 $np localize-ibo-aa
|
||||
|
|
@ -358,8 +350,6 @@ let "myexit+=$?"
|
|||
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 $np acr-camb3lyp-cdfit
|
||||
|
|
@ -585,9 +575,6 @@ let "myexit+=$?"
|
|||
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 $np x2c-h2se
|
||||
let "myexit+=$?"
|
||||
|
|
@ -611,15 +598,13 @@ let "myexit+=$?"
|
|||
./runtests.mpi.unix procs $np bare_ecps
|
||||
let "myexit+=$?"
|
||||
if [[ ! -z "${BUILD_ELPA}" ]]; then
|
||||
./runtests.mpi.unix procs $np dft_siosi3_elpa
|
||||
./runtests.mpi.unix procs $np siosi3_elpa
|
||||
let "myexit+=$?"
|
||||
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 [[ "$what" == "fast" ]]; then
|
||||
echo
|
||||
|
|
@ -663,8 +648,6 @@ let "myexit+=$?"
|
|||
# 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 $np ccsdt_ompt_w3pvdz
|
||||
let "myexit+=$?"
|
||||
|
|
@ -728,24 +711,6 @@ 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 $np ch4cl_zts
|
||||
let "myexit+=$?"
|
||||
|
|
@ -761,17 +726,7 @@ let "myexit+=$?"
|
|||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np H2COWat_VEMExc_CISHF
|
||||
let "myexit+=$?"
|
||||
./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
|
||||
./runtests.mpi.unix procs $np p2ta-vem
|
||||
let "myexit+=$?"
|
||||
if [[ "$what" != "flaky" ]]; then
|
||||
echo
|
||||
|
|
|
|||
|
|
@ -312,7 +312,7 @@ foreach $filename (@FILES_TO_PARSE) {
|
|||
}
|
||||
if (! $sgroup) {
|
||||
if (/Total/ && /energy/) {
|
||||
if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /WFN1/ || /xTB/ ) {
|
||||
if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /PSPW/ || /WFN1/ || /xTB/ ) {
|
||||
if ($debug) {print "\ndebug: $_";}
|
||||
@line_tokens = split(' ');
|
||||
$num_line_tokens = @line_tokens;
|
||||
|
|
@ -335,30 +335,6 @@ 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: $_";}
|
||||
|
|
|
|||
|
|
@ -32,8 +32,7 @@
|
|||
export HYDRA_DEBUG=0
|
||||
# find memory leaks using this glibc feature that
|
||||
# initialized memory blocks to non-zero values
|
||||
#if [[ -z "${USE_ASAN}" ]] && [[ "${FC}" != "flang-new-20" ]]; then
|
||||
if [[ -z "${USE_ASAN}" ]]; then
|
||||
if [[ -z "${USE_ASAN}" ]]; then
|
||||
export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
|
||||
fi
|
||||
source ./qa_funcs.sh
|
||||
|
|
@ -243,11 +242,9 @@ do
|
|||
md_test_run=0
|
||||
fi
|
||||
#MV
|
||||
sync
|
||||
|
||||
if [ ! -f $TESTDIR/$INPUTFILE ]; then
|
||||
echo failed: cannot access $TESTDIR/$INPUTFILE
|
||||
echo directory content
|
||||
printf "$(ls -lrt $TESTDIR) \n"
|
||||
echo failed: cannot access $TESTDIR/$INPUTFILE
|
||||
overall_status=1
|
||||
continue
|
||||
fi
|
||||
|
|
@ -339,7 +336,6 @@ sync
|
|||
runstatus=$?
|
||||
else
|
||||
$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
|
||||
sync
|
||||
runstatus=$?
|
||||
fi
|
||||
else
|
||||
|
|
@ -436,13 +432,6 @@ 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
|
||||
|
|
|
|||
|
|
@ -141,4 +141,4 @@ dft
|
|||
xc becke88 lyp
|
||||
maxiter 100
|
||||
end
|
||||
task dft gradient
|
||||
task dft energy gradient
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -1,45 +0,0 @@
|
|||
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
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -1,127 +0,0 @@
|
|||
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
|
||||
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
|
|
@ -1,7 +1,7 @@
|
|||
echo
|
||||
title "M06-HF/6-31+G* CH3 force "
|
||||
|
||||
start
|
||||
start ch3
|
||||
|
||||
geometry
|
||||
C 0.000000 0.000000 0.000000
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
echo
|
||||
start
|
||||
start ch3f-lc-wpbe
|
||||
title ch3f-lc-wpbe
|
||||
|
||||
geometry notrans noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
echo
|
||||
start
|
||||
start ch3f-lc-wpbeh
|
||||
title ch3f-lc-wpbeh
|
||||
|
||||
geometry notrans noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start ch3f_cosmo_efg_1
|
||||
title ch3f_cosmo_efg_1
|
||||
|
||||
geometry noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start ch3f_cosmo_efg_2
|
||||
title ch3f_cosmo_efg_2
|
||||
|
||||
geometry noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start ch3f_notrans_bq
|
||||
title ch3f_notrans_bq
|
||||
|
||||
geometry noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start ch3f_notrans_cosmo_dat
|
||||
title ch3f_notrans_cosmo
|
||||
|
||||
geometry noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start ch3f_trans_bq
|
||||
title ch3f_trans_bq
|
||||
|
||||
geometry noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
echo
|
||||
start
|
||||
start ch3f_trans_cam_nmr
|
||||
|
||||
title ch3f_trans_cam_nmr
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
echo
|
||||
start
|
||||
start ch3f_trans_cosmo_dat
|
||||
|
||||
title ch3f_trans_cosmo
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start ch3f_zora_shielding
|
||||
|
||||
title "ch3f_zora_shielding"
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start ch3oh-transden
|
||||
title ch3oh-transden
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
|
||||
echo
|
||||
|
||||
start
|
||||
start ch3radical_rot
|
||||
title ch3radical_rot
|
||||
|
||||
geometry noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
|
||||
echo
|
||||
|
||||
start
|
||||
start ch3radical_rot_mp
|
||||
title ch3radical_rot_mp
|
||||
|
||||
geometry noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start ch3radical_unrot
|
||||
title ch3radical_unrot
|
||||
|
||||
geometry noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start ch3radical_unrot_mp
|
||||
title ch3radical_unrot_mp
|
||||
|
||||
geometry noautoz units angstrom nocenter
|
||||
|
|
|
|||
|
|
@ -1,82 +0,0 @@
|
|||
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
|
||||
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start h3co_dat
|
||||
|
||||
geometry
|
||||
o 0.00000000 0.00000000 0.27851507
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start h3co_dat
|
||||
|
||||
geometry
|
||||
o 0.00000000 0.00000000 0.27851507
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
echo
|
||||
|
||||
start
|
||||
start h3cona_dat
|
||||
|
||||
geometry
|
||||
o 0.00000000 0.00000000 0.27851507
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
|
|
@ -2,54 +2,37 @@ echo
|
|||
start dft_zorahyperf_zno6bq
|
||||
title dft_zorahyperf_zno6bq
|
||||
|
||||
charge -10
|
||||
|
||||
geometry
|
||||
#symmetry c4
|
||||
symmetry c4
|
||||
zn 0. 0. 0.
|
||||
O 2. 0. 0
|
||||
O1 -2. 0. 0
|
||||
O -2. 0. 0
|
||||
O 0. 2. 0.
|
||||
O1 0. -2. 0.
|
||||
O 0. -2. 0.
|
||||
O 0. 0. 2.1
|
||||
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
|
||||
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
|
||||
end
|
||||
|
||||
basis bse spherical
|
||||
zn library stuttgart_rsc_1997
|
||||
O library def2-svp
|
||||
charge -10
|
||||
BASIS "ao basis" spherical
|
||||
* library def2-svp
|
||||
end
|
||||
|
||||
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
|
||||
|
||||
|
||||
set tolguess 1d-3
|
||||
charge 0
|
||||
dft
|
||||
direct
|
||||
mult 3
|
||||
xc pbe0
|
||||
grid fine
|
||||
grid xfine
|
||||
tolerances tight
|
||||
convergence energy 1d-8 lshift 0.
|
||||
maxiter 99
|
||||
end
|
||||
end
|
||||
task dft
|
||||
set dft:no_prune t
|
||||
relativistic
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -1,34 +0,0 @@
|
|||
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
|
||||
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
|
|
@ -1,105 +0,0 @@
|
|||
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
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -1,113 +0,0 @@
|
|||
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
|
||||
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
|
|
@ -5,7 +5,7 @@ echo
|
|||
title "ch4_2"
|
||||
|
||||
|
||||
start
|
||||
start ch4_2
|
||||
|
||||
geometry units angstroms noautoz
|
||||
C 0.00000000 0.00000000 1.78977169
|
||||
|
|
|
|||
|
|
@ -5,7 +5,7 @@ echo
|
|||
title "ch4_2"
|
||||
|
||||
|
||||
start
|
||||
start ch4_2
|
||||
|
||||
geometry units angstroms noautoz
|
||||
C 0.00000000 0.00000000 1.78977169
|
||||
|
|
|
|||
|
|
@ -1,27 +0,0 @@
|
|||
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
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -44,7 +44,8 @@ geometry zn_r5
|
|||
end
|
||||
|
||||
basis "ao basis" spherical
|
||||
zn library "ahlrichs vdz"
|
||||
Zn1 library "ahlrichs vdz"
|
||||
Zn2 library "ahlrichs vdz"
|
||||
end
|
||||
|
||||
charge 0
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -11,7 +11,7 @@ iterations 1000
|
|||
end
|
||||
|
||||
|
||||
geometry noautoz
|
||||
geometry nocenter noautosym noautoz
|
||||
C 0.93300 0.53200 -1.40700
|
||||
H 1.44900 0.44900 -2.39500
|
||||
O 0.72500 1.63600 -0.86500
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -2,29 +2,29 @@ Iteration = 0
|
|||
Energy = 0.000E+00
|
||||
|
||||
Iteration = 0
|
||||
Energy = -8.944E+03
|
||||
Energy = -8.957E+03
|
||||
|
||||
Iteration = 0
|
||||
Energy = -8.948E+03
|
||||
Energy = -8.961E+03
|
||||
|
||||
Iteration = 0
|
||||
Energy = -8.942E+03
|
||||
Energy = -8.955E+03
|
||||
|
||||
Iteration = 0
|
||||
Energy = -8.942E+03
|
||||
Energy = -8.957E+03
|
||||
|
||||
Iteration = 0
|
||||
Energy = -8.945E+03
|
||||
Energy = -8.957E+03
|
||||
|
||||
Iteration = 0
|
||||
Energy = -8.942E+03
|
||||
Energy = -8.956E+03
|
||||
|
||||
Iteration = 0
|
||||
Energy = -8.946E+03
|
||||
Energy = -8.959E+03
|
||||
|
||||
Iteration = 0
|
||||
Energy = -8.951E+03
|
||||
Energy = -8.964E+03
|
||||
|
||||
Iteration = 0
|
||||
Energy = -8.943E+03
|
||||
Energy = -8.957E+03
|
||||
|
||||
|
|
|
|||
|
|
@ -35,8 +35,11 @@ end
|
|||
|
||||
gw
|
||||
core
|
||||
eta 0.01
|
||||
method cdgw
|
||||
states alpha occ 7
|
||||
solver newton 15
|
||||
convergence 0.001 ev
|
||||
end
|
||||
|
||||
task dft gw
|
||||
|
|
@ -49,8 +52,27 @@ end
|
|||
gw
|
||||
core
|
||||
first 4
|
||||
method cdgw
|
||||
eta 0.01
|
||||
method cdgw 128
|
||||
solver newton 15
|
||||
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
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
argument 1 = /people/meji656/calculations/bse/QA/gw_closedshell.nw
|
||||
NWChem w/ OpenMP: maximum threads = 1
|
||||
argument 1 = gw_closedshell.nw
|
||||
|
||||
|
||||
|
||||
|
|
@ -22,11 +21,11 @@ H 2.5025 -1.2628 -0.0022
|
|||
H 0.9511 -2.0241 -0.0008
|
||||
end
|
||||
|
||||
basis "ao basis" bse spherical
|
||||
basis "ao basis" spherical
|
||||
* library cc-pvdz
|
||||
end
|
||||
|
||||
basis "cd basis" bse spherical
|
||||
basis "cd basis" spherical
|
||||
* library cc-pvdz-rifit
|
||||
end
|
||||
|
||||
|
|
@ -41,8 +40,11 @@ end
|
|||
|
||||
gw
|
||||
core
|
||||
eta 0.01
|
||||
method cdgw
|
||||
states alpha occ 7
|
||||
solver newton 15
|
||||
convergence 0.001 ev
|
||||
end
|
||||
|
||||
task dft gw
|
||||
|
|
@ -55,8 +57,27 @@ end
|
|||
gw
|
||||
core
|
||||
first 4
|
||||
method cdgw
|
||||
eta 0.01
|
||||
method cdgw 128
|
||||
solver newton 15
|
||||
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
|
||||
|
|
@ -67,7 +88,7 @@ task dft gw
|
|||
|
||||
|
||||
|
||||
Northwest Computational Chemistry Package (NWChem) 7.3.0
|
||||
Northwest Computational Chemistry Package (NWChem) 7.0.1
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -75,7 +96,7 @@ task dft gw
|
|||
Pacific Northwest National Laboratory
|
||||
Richland, WA 99352
|
||||
|
||||
Copyright (c) 1994-2025
|
||||
Copyright (c) 1994-2020
|
||||
Pacific Northwest National Laboratory
|
||||
Battelle Memorial Institute
|
||||
|
||||
|
|
@ -100,21 +121,21 @@ task dft gw
|
|||
Job information
|
||||
---------------
|
||||
|
||||
hostname = dc004
|
||||
program = /qfs/people/meji656/software/nwchem.bse/bin/LINUX64/nwchem
|
||||
date = Thu Oct 16 10:34:35 2025
|
||||
hostname = dmejiar-VirtualBox
|
||||
program = nwchem
|
||||
date = Fri Feb 4 04:13:35 2022
|
||||
|
||||
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
|
||||
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
|
||||
prefix = gw_closedshell.
|
||||
data base = ./gw_closedshell.db
|
||||
status = startup
|
||||
nproc = 7
|
||||
nproc = 2
|
||||
time left = -1s
|
||||
|
||||
|
||||
|
|
@ -122,10 +143,10 @@ task dft gw
|
|||
Memory information
|
||||
------------------
|
||||
|
||||
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
|
||||
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
|
||||
verify = yes
|
||||
hardfail = no
|
||||
|
||||
|
|
@ -290,6 +311,9 @@ 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)
|
||||
|
|
@ -299,6 +323,9 @@ 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)
|
||||
|
|
@ -310,8 +337,8 @@ task dft gw
|
|||
|
||||
pbe96 is a nonlocal functional; adding pw91lda local functional.
|
||||
|
||||
NWChem GW Module
|
||||
----------------
|
||||
NWChem GW@DFT Module
|
||||
--------------------
|
||||
|
||||
|
||||
GW Trifluoroacetamide
|
||||
|
|
@ -769,48 +796,48 @@ task dft gw
|
|||
HOMO = -0.354463
|
||||
LUMO = 0.023799
|
||||
|
||||
Time after variat. SCF: 0.8
|
||||
Time after variat. SCF: 1.2
|
||||
|
||||
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: 398581.
|
||||
Incore requires a per proc buffer size of: 1377181.
|
||||
Minimum dble words available (all nodes) is: 131060988
|
||||
This is reduced (for later use) to: 130844112
|
||||
proc 0 Suggested buffer size is: 398581
|
||||
Max Suggested buffer size is: 398581
|
||||
This is reduced (for later use) to: 130785792
|
||||
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: 0.8
|
||||
Time prior to 1st pass: 1.2
|
||||
|
||||
Memory utilization after 1st SCF pass:
|
||||
Heap Space remaining (MW): 65.53 65525790
|
||||
Stack Space remaining (MW): 65.54 65535148
|
||||
Heap Space remaining (MW): 65.53 65525792
|
||||
Stack Space remaining (MW): 65.54 65535156
|
||||
|
||||
convergence iter energy DeltaE RMS-Dens Diis-err time
|
||||
---------------- ----- ----------------- --------- --------- --------- ------
|
||||
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
|
||||
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
|
||||
Resetting Diis
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
Total DFT energy = -506.483320211761
|
||||
One electron energy = -1365.175909547848
|
||||
Coulomb energy = 581.765579681333
|
||||
Exchange-Corr. energy = -58.042890118999
|
||||
Total DFT energy = -506.483320213950
|
||||
One electron energy = -1365.175909550851
|
||||
Coulomb energy = 581.765579688889
|
||||
Exchange-Corr. energy = -58.042890125742
|
||||
Nuclear repulsion energy = 334.969899773753
|
||||
|
||||
Numeric. integr. density = 56.000003716419
|
||||
Numeric. integr. density = 56.000003719920
|
||||
|
||||
Total iterative time = 5.1s
|
||||
Total iterative time = 40.9s
|
||||
|
||||
|
||||
|
||||
|
|
@ -843,36 +870,32 @@ task dft gw
|
|||
2 0 0 2 -28.307350 -52.360374 -52.360374 76.413398
|
||||
|
||||
|
||||
***********************
|
||||
*** GW ***
|
||||
***********************
|
||||
***********************
|
||||
*** GW@DFT ***
|
||||
***********************
|
||||
|
||||
|
||||
Memory Information
|
||||
------------------
|
||||
Available GA per process is 1000.0 MBs
|
||||
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 1.6 MBs
|
||||
Peak GA per process is 5.6 MBs
|
||||
Peak stack per process is 0.1 MBs
|
||||
Peak heap per process is 2.9 MBs
|
||||
Peak heap per process is 6.5 MBs
|
||||
Memory not in MA per process 0.0 MBs
|
||||
|
||||
Peak memory in CDGW Calculation
|
||||
Peak GA per process is 2.0 MBs
|
||||
Peak GA per process is 7.0 MBs
|
||||
Peak stack per process is 2.7 MBs
|
||||
Peak heap per process is 1.3 MBs
|
||||
Peak heap per process is 2.1 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
|
||||
|
|
@ -881,28 +904,28 @@ task dft gw
|
|||
Alpha Orbitals
|
||||
State Energy (eV) Error (eV)
|
||||
-----------------------------------
|
||||
@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 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 Timing Statistics
|
||||
------------------------
|
||||
Init. : 0.1s
|
||||
ERIs : 0.2s
|
||||
ERIs : 0.7s
|
||||
Distr.: 0.0s
|
||||
Vxc : 0.5s
|
||||
Vxc : 4.9s
|
||||
Vmo : 0.0s
|
||||
iW : 0.9s
|
||||
iW : 2.8s
|
||||
I_n : 0.0s
|
||||
R_n : 0.2s
|
||||
GW total: 2.0s
|
||||
R_n : 1.1s
|
||||
GW total: 9.6s
|
||||
|
||||
|
||||
Task times cpu: 7.6s wall: 7.6s
|
||||
Task times cpu: 51.4s wall: 51.6s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -910,8 +933,8 @@ task dft gw
|
|||
|
||||
|
||||
|
||||
NWChem GW Module
|
||||
----------------
|
||||
NWChem GW@DFT Module
|
||||
--------------------
|
||||
|
||||
|
||||
GW Trifluoroacetamide
|
||||
|
|
@ -1011,34 +1034,34 @@ task dft gw
|
|||
|
||||
Loading old vectors from job with title :
|
||||
|
||||
W vals
|
||||
GW Trifluoroacetamide
|
||||
|
||||
Time after variat. SCF: 8.0
|
||||
Time after variat. SCF: 51.9
|
||||
|
||||
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: 398581.
|
||||
Incore requires a per proc buffer size of: 1377181.
|
||||
Minimum dble words available (all nodes) is: 131060988
|
||||
This is reduced (for later use) to: 130644472
|
||||
proc 0 Suggested buffer size is: 398581
|
||||
Max Suggested buffer size is: 398581
|
||||
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: 8.0
|
||||
Time prior to 1st pass: 51.9
|
||||
|
||||
|
||||
Total DFT energy = -506.483320616637
|
||||
One electron energy = -1365.176616647789
|
||||
Coulomb energy = 581.766179277314
|
||||
Exchange-Corr. energy = -58.042783019915
|
||||
Total DFT energy = -506.483320618786
|
||||
One electron energy = -1365.176616645610
|
||||
Coulomb energy = 581.766179275143
|
||||
Exchange-Corr. energy = -58.042783022072
|
||||
Nuclear repulsion energy = 334.969899773753
|
||||
|
||||
Numeric. integr. density = 56.000003716815
|
||||
Numeric. integr. density = 56.000003720190
|
||||
|
||||
Total iterative time = 0.7s
|
||||
Total iterative time = 5.9s
|
||||
|
||||
|
||||
|
||||
|
|
@ -1071,36 +1094,32 @@ W vals
|
|||
2 0 0 2 -28.307350 -52.360374 -52.360374 76.413398
|
||||
|
||||
|
||||
***********************
|
||||
*** GW ***
|
||||
***********************
|
||||
***********************
|
||||
*** GW@DFT ***
|
||||
***********************
|
||||
|
||||
|
||||
Memory Information
|
||||
------------------
|
||||
Available GA per process is 1000.0 MBs
|
||||
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 1.6 MBs
|
||||
Peak GA per process is 5.6 MBs
|
||||
Peak stack per process is 0.1 MBs
|
||||
Peak heap per process is 2.9 MBs
|
||||
Peak heap per process is 6.5 MBs
|
||||
Memory not in MA per process 0.0 MBs
|
||||
|
||||
Peak memory in CDGW Calculation
|
||||
Peak GA per process is 2.0 MBs
|
||||
Peak GA per process is 7.0 MBs
|
||||
Peak stack per process is 2.7 MBs
|
||||
Peak heap per process is 1.2 MBs
|
||||
Peak heap per process is 1.5 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
|
||||
|
|
@ -1109,25 +1128,249 @@ W vals
|
|||
Alpha Orbitals
|
||||
State Energy (eV) Error (eV)
|
||||
-----------------------------------
|
||||
@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 4 -538.987 0.000
|
||||
@GW 5 -408.010 0.000
|
||||
@GW 6 -300.254 0.000
|
||||
@GW 7 -296.783 0.000
|
||||
|
||||
GW Timing Statistics
|
||||
------------------------
|
||||
Init. : 0.1s
|
||||
ERIs : 0.2s
|
||||
ERIs : 0.8s
|
||||
Distr.: 0.0s
|
||||
Vxc : 0.5s
|
||||
Vxc : 4.9s
|
||||
Vmo : 0.0s
|
||||
iW : 0.9s
|
||||
iW : 1.6s
|
||||
I_n : 0.0s
|
||||
R_n : 0.1s
|
||||
GW total: 1.8s
|
||||
R_n : 0.6s
|
||||
GW total: 8.0s
|
||||
|
||||
|
||||
Task times cpu: 2.6s wall: 2.6s
|
||||
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
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -1147,11 +1390,11 @@ MA usage statistics:
|
|||
heap stack
|
||||
---- -----
|
||||
current number of blocks 0 0
|
||||
maximum number of blocks 28 62
|
||||
maximum number of blocks 28 56
|
||||
current total bytes 0 0
|
||||
maximum total bytes 22153480 30740728
|
||||
maximum total K-bytes 22154 30741
|
||||
maximum total M-bytes 23 31
|
||||
maximum total bytes 25980280 80584200
|
||||
maximum total K-bytes 25981 80585
|
||||
maximum total M-bytes 26 81
|
||||
|
||||
|
||||
CITATION
|
||||
|
|
@ -1187,25 +1430,24 @@ MA usage statistics:
|
|||
|
||||
AUTHORS
|
||||
-------
|
||||
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.
|
||||
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.
|
||||
|
||||
Total times cpu: 10.5s wall: 10.5s
|
||||
Total times cpu: 79.8s wall: 80.2s
|
||||
|
|
|
|||
|
|
@ -24,18 +24,35 @@ end
|
|||
dft
|
||||
odft
|
||||
mult 2
|
||||
xc pbe0
|
||||
xc pbe96
|
||||
direct
|
||||
grid fine nodisk
|
||||
tolerances accCoul 12
|
||||
tolerances accCoul 14
|
||||
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
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
argument 1 = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw
|
||||
NWChem w/ OpenMP: maximum threads = 1
|
||||
argument 1 = gw_openshell.nw
|
||||
|
||||
|
||||
|
||||
|
|
@ -18,11 +17,11 @@ H 2.5025 -1.2628 -0.0022
|
|||
H 0.9511 -2.0241 -0.0008
|
||||
end
|
||||
|
||||
basis "ao basis" bse spherical
|
||||
basis "ao basis" spherical
|
||||
* library cc-pvdz
|
||||
end
|
||||
|
||||
basis "cd basis" bse spherical
|
||||
basis "cd basis" spherical
|
||||
* library cc-pvdz-rifit
|
||||
end
|
||||
|
||||
|
|
@ -30,18 +29,35 @@ end
|
|||
dft
|
||||
odft
|
||||
mult 2
|
||||
xc pbe0
|
||||
xc pbe96
|
||||
direct
|
||||
grid fine nodisk
|
||||
tolerances accCoul 12
|
||||
tolerances accCoul 14
|
||||
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
|
||||
|
|
@ -53,7 +69,7 @@ task dft gw
|
|||
|
||||
|
||||
|
||||
Northwest Computational Chemistry Package (NWChem) 7.3.0
|
||||
Northwest Computational Chemistry Package (NWChem) 7.0.1
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -61,7 +77,7 @@ task dft gw
|
|||
Pacific Northwest National Laboratory
|
||||
Richland, WA 99352
|
||||
|
||||
Copyright (c) 1994-2025
|
||||
Copyright (c) 1994-2020
|
||||
Pacific Northwest National Laboratory
|
||||
Battelle Memorial Institute
|
||||
|
||||
|
|
@ -86,21 +102,21 @@ task dft gw
|
|||
Job information
|
||||
---------------
|
||||
|
||||
hostname = mica
|
||||
program = /data/edo/nwchem/nwchem_bse-pull//bin/LINUX64/nwchem
|
||||
date = Thu Oct 16 12:25:05 2025
|
||||
hostname = dmejiar-VirtualBox
|
||||
program = nwchem
|
||||
date = Fri Feb 4 10:51:34 2022
|
||||
|
||||
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
|
||||
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
|
||||
use scalapack = T
|
||||
input = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw
|
||||
input = gw_openshell.nw
|
||||
prefix = gw_openshell.
|
||||
data base = ./gw_openshell.db
|
||||
status = startup
|
||||
nproc = 1
|
||||
nproc = 2
|
||||
time left = -1s
|
||||
|
||||
|
||||
|
|
@ -108,10 +124,10 @@ 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
|
||||
|
||||
|
|
@ -235,6 +251,9 @@ 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)
|
||||
|
|
@ -244,6 +263,9 @@ 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)
|
||||
|
|
@ -254,8 +276,8 @@ task dft gw
|
|||
|
||||
|
||||
|
||||
NWChem GW Module
|
||||
----------------
|
||||
NWChem GW@DFT Module
|
||||
--------------------
|
||||
|
||||
|
||||
GW Trifluoroacetamide
|
||||
|
|
@ -581,9 +603,8 @@ task dft gw
|
|||
|
||||
XC Information
|
||||
--------------
|
||||
PBE0 Method XC Functional
|
||||
Hartree-Fock (Exact) Exchange 0.250
|
||||
PerdewBurkeErnzerhof Exchange Functional 0.750
|
||||
PBE96 Method XC Functional
|
||||
PerdewBurkeErnzerhof Exchange Functional 1.000
|
||||
Perdew 1991 LDA Correlation Functional 1.000 local
|
||||
PerdewBurkeErnz. Correlation Functional 1.000 non-local
|
||||
|
||||
|
|
@ -623,7 +644,7 @@ 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-12
|
||||
Schwarz screening/accCoul: 1.00D-14
|
||||
|
||||
|
||||
Superposition of Atomic Density Guess
|
||||
|
|
@ -640,21 +661,21 @@ task dft gw
|
|||
HOMO = -0.154097
|
||||
LUMO = 0.070838
|
||||
|
||||
Time after variat. SCF: 0.7
|
||||
Time after variat. SCF: 0.6
|
||||
|
||||
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: 327517.
|
||||
Incore requires a per proc buffer size of: 175029.
|
||||
Minimum dble words available (all nodes) is: 131065476
|
||||
This is reduced (for later use) to: 130794336
|
||||
proc 0 Suggested buffer size is: 327517
|
||||
Max Suggested buffer size is: 327517
|
||||
This is reduced (for later use) to: 130813264
|
||||
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: 0.7
|
||||
Time prior to 1st pass: 0.6
|
||||
|
||||
Memory utilization after 1st SCF pass:
|
||||
Heap Space remaining (MW): 65.53 65530108
|
||||
|
|
@ -662,42 +683,42 @@ task dft gw
|
|||
|
||||
convergence iter energy DeltaE RMS-Dens Diis-err time
|
||||
---------------- ----- ----------------- --------- --------- --------- ------
|
||||
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
|
||||
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
|
||||
Resetting Diis
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
Total DFT energy = -169.064774433938
|
||||
One electron energy = -355.358774140560
|
||||
Coulomb energy = 144.394070505297
|
||||
Exchange-Corr. energy = -21.408449297333
|
||||
Total DFT energy = -169.066312547124
|
||||
One electron energy = -355.393819271438
|
||||
Coulomb energy = 144.424914623888
|
||||
Exchange-Corr. energy = -21.405786398232
|
||||
Nuclear repulsion energy = 63.308378498658
|
||||
|
||||
Numeric. integr. density = 22.999999950854
|
||||
Numeric. integr. density = 22.999999954116
|
||||
|
||||
Total iterative time = 11.7s
|
||||
Total iterative time = 9.8s
|
||||
|
||||
|
||||
|
||||
|
|
@ -707,27 +728,27 @@ 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 0.999 0.993 0.991 0.974 1.000 0.968
|
||||
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 0.985 0.999 0.987 0.993 0.998 0.997 0.946 1.000 0.920
|
||||
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 30 29
|
||||
overlap 0.928 0.997 0.998 1.000 0.997 0.999 0.996 0.993 0.996 0.977
|
||||
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 0.983 0.995 0.992 0.993 0.999 1.000 0.986 0.979 0.993 1.000
|
||||
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 0.999 0.992 0.994 0.998 0.997 1.000 0.998 0.999 1.000
|
||||
overlap 0.999 0.996 0.994 0.999 0.998 0.998 1.000 0.999 0.999 1.000
|
||||
|
||||
|
||||
alpha 51 52
|
||||
|
|
@ -737,7 +758,7 @@ task dft gw
|
|||
--------------------------
|
||||
Expectation value of S2:
|
||||
--------------------------
|
||||
<S2> = 0.7537 (Exact = 0.7500)
|
||||
<S2> = 0.7519 (Exact = 0.7500)
|
||||
|
||||
|
||||
center of mass
|
||||
|
|
@ -757,21 +778,21 @@ task dft gw
|
|||
- - - - ----- ----- ---- -------
|
||||
0 0 0 0 -0.000000 -12.000000 -11.000000 23.000000
|
||||
|
||||
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
|
||||
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 -11.728128 -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
|
||||
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 ***
|
||||
***********************
|
||||
***********************
|
||||
*** GW@DFT ***
|
||||
***********************
|
||||
|
||||
|
||||
Memory Information
|
||||
|
|
@ -781,15 +802,15 @@ task dft gw
|
|||
Available heap per process is 500.0 MBs
|
||||
|
||||
Peak memory in Initialization
|
||||
Peak GA per process is 2.7 MBs
|
||||
Peak GA per process is 1.4 MBs
|
||||
Peak stack per process is 0.0 MBs
|
||||
Peak heap per process is 2.9 MBs
|
||||
Peak heap per process is 1.6 MBs
|
||||
Memory not in MA per process 0.0 MBs
|
||||
|
||||
Peak memory in CDGW Calculation
|
||||
Peak GA per process is 3.4 MBs
|
||||
Peak GA per process is 1.7 MBs
|
||||
Peak stack per process is 0.6 MBs
|
||||
Peak heap per process is 1.9 MBs
|
||||
Peak heap per process is 1.5 MBs
|
||||
Memory not in MA per process 0.0 MBs
|
||||
|
||||
Computing 2-center integrals
|
||||
|
|
@ -803,48 +824,323 @@ task dft gw
|
|||
Alpha Orbitals
|
||||
State Energy (eV) Error (eV)
|
||||
-----------------------------------
|
||||
@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
|
||||
@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
|
||||
|
||||
Beta Orbitals
|
||||
State Energy (eV) Error (eV)
|
||||
-----------------------------------
|
||||
@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 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 Timing Statistics
|
||||
------------------------
|
||||
Init. : 0.0s
|
||||
ERIs : 0.1s
|
||||
Init. : 0.1s
|
||||
ERIs : 0.2s
|
||||
Distr.: 0.0s
|
||||
Vxc : 0.8s
|
||||
Vxc : 0.7s
|
||||
Vmo : 0.0s
|
||||
iW : 0.5s
|
||||
iW : 0.7s
|
||||
I_n : 0.0s
|
||||
R_n : 0.3s
|
||||
GW total: 1.8s
|
||||
GW total: 2.0s
|
||||
|
||||
|
||||
Task times cpu: 13.8s wall: 13.8s
|
||||
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
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -864,11 +1160,11 @@ MA usage statistics:
|
|||
heap stack
|
||||
---- -----
|
||||
current number of blocks 0 0
|
||||
maximum number of blocks 28 57
|
||||
maximum number of blocks 28 58
|
||||
current total bytes 0 0
|
||||
maximum total bytes 23306336 30269032
|
||||
maximum total K-bytes 23307 30270
|
||||
maximum total M-bytes 24 31
|
||||
maximum total bytes 21812064 30217960
|
||||
maximum total K-bytes 21813 30218
|
||||
maximum total M-bytes 22 31
|
||||
|
||||
|
||||
CITATION
|
||||
|
|
@ -904,25 +1200,24 @@ MA usage statistics:
|
|||
|
||||
AUTHORS
|
||||
-------
|
||||
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.
|
||||
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.
|
||||
|
||||
Total times cpu: 14.2s wall: 14.2s
|
||||
Total times cpu: 14.5s wall: 14.7s
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
argument 1 = /people/meji656/calculations/bse/QA/gw_symmetry.nw
|
||||
NWChem w/ OpenMP: maximum threads = 1
|
||||
argument 1 = gw_symmetry.nw
|
||||
NWChem w/ OpenMP: maximum threads = 8
|
||||
|
||||
|
||||
|
||||
|
|
@ -53,7 +53,7 @@ task dft gw
|
|||
|
||||
|
||||
|
||||
Northwest Computational Chemistry Package (NWChem) 7.3.0
|
||||
Northwest Computational Chemistry Package (NWChem) 7.2.0
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -61,7 +61,7 @@ task dft gw
|
|||
Pacific Northwest National Laboratory
|
||||
Richland, WA 99352
|
||||
|
||||
Copyright (c) 1994-2025
|
||||
Copyright (c) 1994-2022
|
||||
Pacific Northwest National Laboratory
|
||||
Battelle Memorial Institute
|
||||
|
||||
|
|
@ -86,21 +86,21 @@ task dft gw
|
|||
Job information
|
||||
---------------
|
||||
|
||||
hostname = dc005
|
||||
program = /qfs/people/meji656/software/nwchem.bse/bin/LINUX64/nwchem
|
||||
date = Thu Oct 16 10:35:32 2025
|
||||
hostname = WE41476
|
||||
program = nwchem
|
||||
date = Wed Jul 12 13:50:26 2023
|
||||
|
||||
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
|
||||
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
|
||||
prefix = gw_symmetry.
|
||||
data base = ./gw_symmetry.db
|
||||
status = startup
|
||||
nproc = 7
|
||||
nproc = 1
|
||||
time left = -1s
|
||||
|
||||
|
||||
|
|
@ -108,10 +108,10 @@ task dft gw
|
|||
Memory information
|
||||
------------------
|
||||
|
||||
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
|
||||
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
|
||||
|
||||
|
|
@ -462,32 +462,33 @@ task dft gw
|
|||
6 a1 7 t2 8 t2 9 t2 10 t2
|
||||
11 t2 12 t2 13 a1 14 t2 15 t2
|
||||
|
||||
Time after variat. SCF: 0.4
|
||||
Time prior to 1st pass: 0.4
|
||||
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
|
||||
|
||||
Memory utilization after 1st SCF pass:
|
||||
Heap Space remaining (MW): 65.53 65532638
|
||||
Stack Space remaining (MW): 65.54 65535388
|
||||
Heap Space remaining (MW): 65.53 65532636
|
||||
Stack Space remaining (MW): 65.54 65535396
|
||||
|
||||
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 0.5
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
Total DFT energy = -40.463064707118
|
||||
One electron energy = -79.987919842738
|
||||
Coulomb energy = 32.854590174255
|
||||
Total DFT energy = -40.463064707119
|
||||
One electron energy = -79.987919842739
|
||||
Coulomb energy = 32.854590174254
|
||||
Exchange-Corr. energy = -6.837400210970
|
||||
Nuclear repulsion energy = 13.507665172336
|
||||
|
||||
Numeric. integr. density = 10.000008758007
|
||||
|
||||
Total iterative time = 0.3s
|
||||
Total iterative time = 1.5s
|
||||
|
||||
|
||||
|
||||
|
|
@ -522,11 +523,11 @@ 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
|
||||
|
|
@ -625,18 +626,18 @@ task dft gw
|
|||
|
||||
Memory Information
|
||||
------------------
|
||||
Available GA per process is 1000.0 MBs
|
||||
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 0.2 MBs
|
||||
Peak GA per process is 1.1 MBs
|
||||
Peak stack per process is 0.1 MBs
|
||||
Peak heap per process is 0.5 MBs
|
||||
Peak heap per process is 1.2 MBs
|
||||
Memory not in MA per process 0.0 MBs
|
||||
|
||||
Peak memory in AFF Calculation
|
||||
Peak GA per process is 0.4 MBs
|
||||
Peak GA per process is 2.5 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
|
||||
|
|
@ -656,25 +657,25 @@ task dft gw
|
|||
Alpha Orbitals
|
||||
State Energy (eV) Error (eV)
|
||||
-----------------------------------
|
||||
@GW 5 -13.864 0.003
|
||||
@GW 5 -13.866 0.000
|
||||
|
||||
Applying -4.4144 eV scissor-shift to rest of particle states
|
||||
Applying -4.4168 eV scissor-shift to rest of particle states
|
||||
|
||||
|
||||
GW Timing Statistics
|
||||
------------------------
|
||||
Init. : 0.1s
|
||||
ERIs : 0.1s
|
||||
ERIs : 0.3s
|
||||
Distr.: 0.0s
|
||||
Vxc : 0.0s
|
||||
Vxc : 0.2s
|
||||
Sigma_x : 0.0s
|
||||
RPA : 0.0s
|
||||
Wmn : 0.0s
|
||||
Sigma_c : 0.0s
|
||||
GW total: 0.2s
|
||||
GW total: 0.5s
|
||||
|
||||
|
||||
Task times cpu: 0.6s wall: 0.6s
|
||||
Task times cpu: 2.4s wall: 2.4s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -783,7 +784,7 @@ task dft gw
|
|||
|
||||
Loading old vectors from job with title :
|
||||
|
||||
W vals
|
||||
GW Methane Td
|
||||
|
||||
|
||||
Symmetry analysis of molecular orbitals - initial
|
||||
|
|
@ -799,28 +800,28 @@ W vals
|
|||
6 a1 7 t2 8 t2 9 t2 10 t2
|
||||
11 t2 12 t2 13 t2 14 t2 15 t2
|
||||
|
||||
Time after variat. SCF: 0.9
|
||||
Time prior to 1st pass: 0.9
|
||||
Time after variat. SCF: 2.5
|
||||
Time prior to 1st pass: 2.5
|
||||
|
||||
Memory utilization after 1st SCF pass:
|
||||
Heap Space remaining (MW): 65.53 65532638
|
||||
Stack Space remaining (MW): 65.54 65535388
|
||||
Heap Space remaining (MW): 65.53 65532636
|
||||
Stack Space remaining (MW): 65.54 65535396
|
||||
|
||||
convergence iter energy DeltaE RMS-Dens Diis-err time
|
||||
---------------- ----- ----------------- --------- --------- --------- ------
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
Total DFT energy = -40.463064707584
|
||||
One electron energy = -79.987938823837
|
||||
Coulomb energy = 32.854611046046
|
||||
Exchange-Corr. energy = -6.837402102129
|
||||
Total DFT energy = -40.463064707739
|
||||
One electron energy = -79.987938823681
|
||||
Coulomb energy = 32.854611046058
|
||||
Exchange-Corr. energy = -6.837402102452
|
||||
Nuclear repulsion energy = 13.507665172336
|
||||
|
||||
Numeric. integr. density = 10.000008760422
|
||||
Numeric. integr. density = 10.000008760592
|
||||
|
||||
Total iterative time = 0.3s
|
||||
Total iterative time = 1.9s
|
||||
|
||||
|
||||
|
||||
|
|
@ -853,15 +854,15 @@ W vals
|
|||
- - - - ----- ----- ---- -------
|
||||
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
|
||||
|
||||
|
||||
|
|
@ -872,18 +873,18 @@ W vals
|
|||
|
||||
Memory Information
|
||||
------------------
|
||||
Available GA per process is 1000.0 MBs
|
||||
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 0.2 MBs
|
||||
Peak GA per process is 1.1 MBs
|
||||
Peak stack per process is 0.1 MBs
|
||||
Peak heap per process is 0.5 MBs
|
||||
Peak heap per process is 1.2 MBs
|
||||
Memory not in MA per process 0.0 MBs
|
||||
|
||||
Peak memory in AFF Calculation
|
||||
Peak GA per process is 0.4 MBs
|
||||
Peak GA per process is 2.5 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
|
||||
|
|
@ -903,25 +904,25 @@ W vals
|
|||
Alpha Orbitals
|
||||
State Energy (eV) Error (eV)
|
||||
-----------------------------------
|
||||
@GW 5 -13.864 0.003
|
||||
@GW 5 -13.866 0.000
|
||||
|
||||
Applying -4.4144 eV scissor-shift to rest of particle states
|
||||
Applying -4.4168 eV scissor-shift to rest of particle states
|
||||
|
||||
|
||||
GW Timing Statistics
|
||||
------------------------
|
||||
Init. : 0.0s
|
||||
ERIs : 0.0s
|
||||
ERIs : 0.2s
|
||||
Distr.: 0.0s
|
||||
Vxc : 0.1s
|
||||
Vxc : 0.5s
|
||||
Sigma_x : 0.0s
|
||||
RPA : 0.0s
|
||||
Wmn : 0.0s
|
||||
Sigma_c : 0.0s
|
||||
GW total: 0.2s
|
||||
GW total: 0.8s
|
||||
|
||||
|
||||
Task times cpu: 0.5s wall: 0.5s
|
||||
Task times cpu: 2.8s wall: 2.8s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -943,9 +944,9 @@ MA usage statistics:
|
|||
current number of blocks 0 0
|
||||
maximum number of blocks 29 62
|
||||
current total bytes 0 0
|
||||
maximum total bytes 31929024 32078520
|
||||
maximum total K-bytes 31930 32079
|
||||
maximum total M-bytes 32 33
|
||||
maximum total bytes 32636240 32078504
|
||||
maximum total K-bytes 32637 32079
|
||||
maximum total M-bytes 33 33
|
||||
|
||||
|
||||
CITATION
|
||||
|
|
@ -981,25 +982,24 @@ MA usage statistics:
|
|||
|
||||
AUTHORS
|
||||
-------
|
||||
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,
|
||||
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,
|
||||
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,
|
||||
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.
|
||||
|
||||
Total times cpu: 1.3s wall: 1.3s
|
||||
Total times cpu: 5.2s wall: 5.2s
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -1,26 +0,0 @@
|
|||
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
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -1,26 +0,0 @@
|
|||
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
|
||||
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
|
|
@ -52,4 +52,6 @@ bsse
|
|||
mon first 1 2 3
|
||||
mon second 4 5 6
|
||||
end
|
||||
task dft energy
|
||||
|
||||
task dft optimize
|
||||
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -1,4 +1,4 @@
|
|||
argument 1 = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
|
||||
argument 1 = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
|
||||
|
||||
|
||||
|
||||
|
|
@ -89,7 +89,7 @@ task scf property
|
|||
|
||||
|
||||
|
||||
Northwest Computational Chemistry Package (NWChem) 7.2.3
|
||||
Northwest Computational Chemistry Package (NWChem) 7.2.1
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -122,17 +122,17 @@ task scf property
|
|||
Job information
|
||||
---------------
|
||||
|
||||
hostname = ja31
|
||||
program = /home/workspace/jochena/nwchem/iboloc-improvements/bin/LINUX64/nwchem
|
||||
date = Thu Jan 16 16:36:35 2025
|
||||
hostname = ja04
|
||||
program = /home/workspace/jochena/nwchem/loc-bugfix/bin/LINUX64/nwchem
|
||||
date = Wed Jan 3 09:35:21 2024
|
||||
|
||||
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
|
||||
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
|
||||
ga revision = 5.8.0
|
||||
use scalapack = F
|
||||
input = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
|
||||
input = /home/workspace/jochena/nwchem/loc-bugfix/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 = 6553598 doubles = 50.0 Mbytes
|
||||
stack = 6553595 doubles = 50.0 Mbytes
|
||||
heap = 6553594 doubles = 50.0 Mbytes
|
||||
stack = 6553599 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/iboloc-improvements/src/basis/libraries/>
|
||||
/home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/>
|
||||
|
||||
|
||||
|
||||
|
|
@ -277,7 +277,7 @@ task scf property
|
|||
|
||||
library name resolved from: environment
|
||||
library file name is: <
|
||||
/home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/>
|
||||
/home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/>
|
||||
|
||||
Basis "iao basis" -> "" (spherical)
|
||||
-----
|
||||
|
|
@ -486,7 +486,7 @@ task scf property
|
|||
LUMO = -0.055429
|
||||
|
||||
|
||||
Starting SCF solution at 0.1s
|
||||
Starting SCF solution at 0.2s
|
||||
|
||||
|
||||
|
||||
|
|
@ -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 0.8
|
||||
5 -265.4516513711 7.80D-06 1.92D-06 1.1
|
||||
4 -265.4516512505 1.03D-03 2.34D-04 0.7
|
||||
5 -265.4516513711 7.80D-06 1.92D-06 0.9
|
||||
|
||||
|
||||
Final RHF results
|
||||
------------------
|
||||
|
||||
Total SCF energy = -265.451651371050
|
||||
Total SCF energy = -265.451651371051
|
||||
One-electron energy = -682.442839763841
|
||||
Two-electron energy = 255.473969802115
|
||||
Two-electron energy = 255.473969802116
|
||||
Nuclear repulsion energy = 161.517218590675
|
||||
|
||||
Time for solution = 1.0s
|
||||
Time for solution = 0.7s
|
||||
|
||||
|
||||
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, 5.0D-17, r^2= 1.2D+00
|
||||
MO Center= -1.1D+00, 2.6D-02, 7.5D-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, 1.3D-16, r^2= 1.4D+00
|
||||
MO Center= -9.1D-01, -4.1D-01, -5.3D-17, 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, 7.0D-17, r^2= 1.5D+00
|
||||
MO Center= 1.1D+00, 2.8D-01, 1.6D-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, -1.1D-18, r^2= 3.3D+00
|
||||
MO Center= 2.3D-01, 2.6D-01, -3.0D-17, 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, 1.1D-16, r^2= 4.1D+00
|
||||
MO Center= 1.6D-01, 3.0D-01, 1.4D-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, -1.4D-16, r^2= 3.1D+00
|
||||
MO Center= 2.7D-01, 9.8D-03, -2.5D-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, 2.2D-16, r^2= 3.0D+00
|
||||
MO Center= -5.7D-01, -1.8D-01, -7.4D-17, 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, -5.1D-16, r^2= 1.6D+00
|
||||
MO Center= -9.9D-01, 1.2D-01, 4.4D-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, -3.4D-16, r^2= 3.8D+00
|
||||
MO Center= 8.0D-01, 1.3D-02, -4.6D-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, -8.5D-17, r^2= 3.5D+00
|
||||
MO Center= -2.3D-02, 2.4D-01, -8.4D-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, 1.5D-16, r^2= 3.3D+00
|
||||
MO Center= 1.1D+00, 6.0D-02, 5.2D-17, 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, -3.3D-16, r^2= 2.0D+00
|
||||
MO Center= -9.0D-01, -2.5D-01, -2.7D-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, 4.7D-17, r^2= 1.9D+00
|
||||
MO Center= -5.2D-01, -7.3D-01, 1.5D-18, 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, -3.6D-16, r^2= 2.0D+00
|
||||
MO Center= 1.1D+00, 1.5D-01, 2.8D-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, 2.9D-16, r^2= 3.0D+00
|
||||
MO Center= 8.9D-01, 1.5D-02, 1.4D-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, 3.3D-16, r^2= 2.6D+00
|
||||
MO Center= -2.6D+00, 1.3D-01, -3.8D-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, 8.2D-17, r^2= 4.4D+00
|
||||
MO Center= 2.4D+00, 1.2D+00, 7.7D-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, 1.2D-15, r^2= 6.0D+00
|
||||
MO Center= 1.7D+00, -2.0D-01, -1.4D-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, 6.0D-16, r^2= 2.9D+00
|
||||
MO Center= 1.3D-01, -2.5D-02, 3.0D-15, 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, -1.1D-15, r^2= 6.9D+00
|
||||
MO Center= 1.9D+00, 3.8D-01, -1.9D-16, 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, 5.2D-16, r^2= 3.7D+00
|
||||
MO Center= -4.6D-01, -2.3D-01, -1.3D-15, 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, 1.5D-16, r^2= 3.9D+00
|
||||
MO Center= 5.8D-01, 2.5D-01, 3.0D-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, -2.4D-16, r^2= 4.3D+00
|
||||
MO Center= 1.5D+00, -1.4D-01, 5.7D-17, 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, 1.2D-17, r^2= 3.8D+00
|
||||
MO Center= 2.6D-01, 3.3D-01, -2.4D-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, 1.7D-15, r^2= 2.8D+00
|
||||
MO Center= 1.4D+00, 5.8D-01, 4.7D-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
|
||||
|
||||
|
||||
|
|
@ -860,40 +860,45 @@ 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 2.1555070222 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
|
||||
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
|
||||
|
||||
IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000
|
||||
should be zero, for IBOs in the IAO basis
|
||||
|
||||
IBOs (occ) :
|
||||
IAO-IBO localized orbitals
|
||||
|
||||
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)
|
||||
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)
|
||||
|
||||
|
||||
IBO localization (occ): IBOs will be stored
|
||||
in file locorb.movecs, number 1 to 19
|
||||
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
|
||||
|
||||
non-zero singular values: 10
|
||||
|
||||
|
|
@ -902,60 +907,41 @@ task scf property
|
|||
|
||||
iter Max. delocal Mean delocal Converge
|
||||
---- ------------ ------------ --------
|
||||
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
|
||||
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
|
||||
|
||||
IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000
|
||||
should be zero, for IBOs in the IAO basis
|
||||
|
||||
IBOs (vir) :
|
||||
IAO-IBO localized orbitals
|
||||
|
||||
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)
|
||||
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)
|
||||
|
||||
|
||||
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
|
||||
|
||||
-------------
|
||||
|
|
@ -981,7 +967,7 @@ task scf property
|
|||
|
||||
1 a.u. = 2.541766 Debyes
|
||||
|
||||
Task times cpu: 1.1s wall: 1.1s
|
||||
Task times cpu: 0.9s wall: 0.9s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -1003,7 +989,7 @@ MA usage statistics:
|
|||
current number of blocks 0 0
|
||||
maximum number of blocks 22 14
|
||||
current total bytes 0 0
|
||||
maximum total bytes 139376 22511288
|
||||
maximum total bytes 139408 22511320
|
||||
maximum total K-bytes 140 22512
|
||||
maximum total M-bytes 1 23
|
||||
|
||||
|
|
@ -1061,4 +1047,4 @@ 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: 1.2s wall: 1.2s
|
||||
Total times cpu: 1.0s wall: 1.0s
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -1,26 +0,0 @@
|
|||
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
|
||||
|
||||
|
||||
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
|
|
@ -1,14 +1,14 @@
|
|||
echo
|
||||
start metagga_dat
|
||||
geometry
|
||||
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
|
||||
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
|
||||
end
|
||||
charge +1
|
||||
|
||||
|
|
@ -36,4 +36,4 @@ driver
|
|||
end
|
||||
|
||||
task dft optimize
|
||||
task dft frequencies
|
||||
task dft frequencies numerical
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -1,38 +0,0 @@
|
|||
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
|
||||
227121
QA/tests/neb-h3/neb-h3.out
227121
QA/tests/neb-h3/neb-h3.out
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
|
|
@ -1,145 +0,0 @@
|
|||
# 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
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -20,14 +20,12 @@ property
|
|||
end
|
||||
|
||||
scf
|
||||
direct
|
||||
uhf
|
||||
end
|
||||
|
||||
task scf property
|
||||
|
||||
dft
|
||||
# direct
|
||||
xc b3lyp
|
||||
odft
|
||||
end
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -1,53 +0,0 @@
|
|||
|
||||
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
|
||||
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
21
README.md
21
README.md
|
|
@ -12,14 +12,11 @@
|
|||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
[](https://github.com/nwchemgit/nwchem/releases)
|
||||
|
||||
[](https://www.emsl.pnl.gov)
|
||||
|
||||
[](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"/>
|
||||
|
|
@ -34,19 +31,19 @@ Source download instructions for developers
|
|||
```
|
||||
git clone https://github.com/nwchemgit/nwchem.git
|
||||
```
|
||||
* 7.3.1 Release
|
||||
* 7.2.2 Release
|
||||
```
|
||||
git clone -b hotfix/release-7-3-0 https://github.com/nwchemgit/nwchem.git nwchem-7.3.1
|
||||
git clone -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.2
|
||||
```
|
||||
### Release 7.3.1
|
||||
### Release 7.2.2
|
||||
|
||||
Release files available at the page
|
||||
https://github.com/nwchemgit/nwchem/releases/tag/v7.3.0-release
|
||||
https://github.com/nwchemgit/nwchem/releases/tag/v7.2.2-release
|
||||
Tar files for download:
|
||||
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
|
||||
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
|
||||
Release notes available at
|
||||
https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.3.1.md
|
||||
https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.2.md
|
||||
|
||||
### Documentation
|
||||
https://nwchemgit.github.io
|
||||
|
|
|
|||
27
contrib/getfiles.nwchem
Executable file → Normal file
27
contrib/getfiles.nwchem
Executable file → Normal file
|
|
@ -1,26 +1,15 @@
|
|||
#!/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/grimme/de/software/dft-d3/dftd3.tgz
|
||||
#openblas
|
||||
wget https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dftd3.tgz
|
||||
cd $NWCHEM_TOP/src/libext/openblas
|
||||
rm -rf OpenB* openblas*
|
||||
get_openblas
|
||||
#scalapack
|
||||
VERSION=0.3.13
|
||||
rm -rf OpenBLAS*gz
|
||||
curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz
|
||||
cd $NWCHEM_TOP/src/libext/scalapack
|
||||
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 "$1"/.
|
||||
fi
|
||||
COMMIT=bc6cad585362aa58e05186bb85d4b619080c45a9
|
||||
rm -f scalapack-$COMMIT.zip
|
||||
curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.zip -o scalapack-$COMMIT.zip
|
||||
|
||||
|
|
|
|||
|
|
@ -1,15 +1,12 @@
|
|||
#!/usr/bin/env bash
|
||||
#arg #1 release name
|
||||
#arg #2 input_date
|
||||
#arg #3 branch
|
||||
if [ $# != 3 ]; then echo need 3 arguments: version, date \(format: YYYY-MM-DD\) and branch ; exit 123 ;fi
|
||||
if [ $# != 2 ]; then echo need 2 arguments: version and date \(format: YYYY-MM-DD\) ; 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 = $branch"
|
||||
#Vx=7
|
||||
#Vy=2
|
||||
#Vz=3
|
||||
|
|
@ -20,13 +17,14 @@ export USE_MPI=y
|
|||
TOPDIR=nwchem-"$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 $branch https://github.com/$GITHUB_REPOSITORY_OWNER/nwchem $TOPDIR
|
||||
git clone --depth 1 --shallow-submodules -b $BRANCH https://github.com/nwchemgit/nwchem $TOPDIR
|
||||
cd $TOPDIR/src/tools
|
||||
rm -f *.tar.*
|
||||
./get-tools-github
|
||||
|
|
@ -39,8 +37,8 @@ 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\ bsemol
|
||||
make nwchem_config NWCHEM_MODULES=all\ python\ xtb\ bsemol
|
||||
export NWCHEM_MODULES=all\ python\ gwmol\ xtb
|
||||
make nwchem_config NWCHEM_MODULES=all\ python\ xtb
|
||||
export EACCSD=1
|
||||
export IPCCSD=1
|
||||
export CCSDTQ=1
|
||||
|
|
|
|||
|
|
@ -34,9 +34,9 @@ from pylab import *
|
|||
def parse_nwchem_output(fname):
|
||||
import re
|
||||
from pprint import pprint
|
||||
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')
|
||||
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')
|
||||
singlets = []
|
||||
triplets = []
|
||||
unrestricted = []
|
||||
|
|
@ -59,7 +59,7 @@ def parse_nwchem_output(fname):
|
|||
|
||||
def parse_element(line,f):
|
||||
import re
|
||||
oscillator_pat = re.compile(r'\s+Oscillator')
|
||||
oscillator_pat = re.compile('\s+Oscillator')
|
||||
words = line.split()
|
||||
try:
|
||||
energy = float(words[4])
|
||||
|
|
|
|||
|
|
@ -1,52 +0,0 @@
|
|||
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)
|
||||
|
|
@ -1,26 +0,0 @@
|
|||
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)
|
||||
|
||||
|
|
@ -41,7 +41,7 @@ ifdef SUMO
|
|||
$(RANLIB) $(LIBDIR)/libnwchem-sumo.a
|
||||
endif
|
||||
/bin/rm -f nwchem.o stubs.o
|
||||
$(INSTALL_MSG)
|
||||
$(INSTALL)
|
||||
#
|
||||
# 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_MSG)
|
||||
$(INSTALL)
|
||||
|
||||
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_MSG)
|
||||
$(INSTALL)
|
||||
#
|
||||
# This for linking test version
|
||||
#
|
||||
|
|
@ -88,7 +88,7 @@ ifeq ($(TARGET),SOLARIS)
|
|||
/bin/rm -f nwchem_test
|
||||
endif
|
||||
$(LINK.f) -o nwchem_test nwchem.o stubs.o -lnwctask $(LIBS)
|
||||
$(INSTALL_MSG)
|
||||
$(INSTALL)
|
||||
|
||||
configure_ga:
|
||||
ifdef OLD_GA
|
||||
|
|
@ -133,7 +133,7 @@ realclean:
|
|||
-$(RM) $(LIBDIR)/*.a $(BINDIR)/*
|
||||
-$(RM) *.db movecs fort.41 fort.44
|
||||
-$(RM) util/util_version.F
|
||||
-$(RM) 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
|
||||
-$(RM) mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt
|
||||
@# -$(RM) 64_to_32 32_to_64 deps_stamp # This conversion is such a hassle that realclean should not force it.
|
||||
|
||||
.PHONY: cleanF
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show more
Loading…
Add table
Add a link
Reference in a new issue