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base: comp-chem:master
Branches Tags
comp-chem:master
comp-chem:hotfix/release-7-3-0
comp-chem:copilot/find-print-format-location
comp-chem:release-7-3-0
comp-chem:hotfix/release-7-2-0
comp-chem:7.2.2_tarball
comp-chem:bylaska3
comp-chem:release-7-2-0
comp-chem:eric-features
comp-chem:hotfix/release-7-0-0
comp-chem:lanthanide-update
comp-chem:release-7-0-0
comp-chem:ebylaska-patch-1
comp-chem:Band-Updates
comp-chem:hotfix/release-6-8
comp-chem:yaml
comp-chem:hotfix/release-6-6
comp-chem:release-6-8
comp-chem:release-6-6
comp-chem:v7.3.1-release
comp-chem:v7.3.0-release
comp-chem:v7.2.3-release
comp-chem:v7.2.2-release
comp-chem:v7.2.1-release
comp-chem:v7.2.0-release
comp-chem:v7.2.0-beta2
comp-chem:v7.2.0-beta1
comp-chem:v7.0.2-release
comp-chem:v7.0.1-release
comp-chem:v7.0.0-release
comp-chem:v7.0.0-beta2
comp-chem:v7.0.0-beta1
comp-chem:master-oct22_2018
comp-chem:6.8.1-scorep
comp-chem:6.8.1-release
comp-chem:v6.8-release
comp-chem:v6.8-beta.3
comp-chem:nwchem_on_git
comp-chem:v6.8
..
compare: comp-chem:v7.3.0-release
Branches Tags
comp-chem:master
comp-chem:hotfix/release-7-3-0
comp-chem:copilot/find-print-format-location
comp-chem:release-7-3-0
comp-chem:hotfix/release-7-2-0
comp-chem:7.2.2_tarball
comp-chem:bylaska3
comp-chem:release-7-2-0
comp-chem:eric-features
comp-chem:hotfix/release-7-0-0
comp-chem:lanthanide-update
comp-chem:release-7-0-0
comp-chem:ebylaska-patch-1
comp-chem:Band-Updates
comp-chem:hotfix/release-6-8
comp-chem:yaml
comp-chem:hotfix/release-6-6
comp-chem:release-6-8
comp-chem:release-6-6
comp-chem:v7.3.1-release
comp-chem:v7.3.0-release
comp-chem:v7.2.3-release
comp-chem:v7.2.2-release
comp-chem:v7.2.1-release
comp-chem:v7.2.0-release
comp-chem:v7.2.0-beta2
comp-chem:v7.2.0-beta1
comp-chem:v7.0.2-release
comp-chem:v7.0.1-release
comp-chem:v7.0.0-release
comp-chem:v7.0.0-beta2
comp-chem:v7.0.0-beta1
comp-chem:master-oct22_2018
comp-chem:6.8.1-scorep
comp-chem:6.8.1-release
comp-chem:v6.8-release
comp-chem:v6.8-beta.3
comp-chem:nwchem_on_git
comp-chem:v6.8

No commits in common. "master" and "v7.3.0-release" have entirely different histories.
master ... v7.3.0-rel

145 changed files with 145444 additions and 233942 deletions
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2
.github/workflows/check_64_to_32.yml vendored
View file

@ -19,7 +19,7 @@ jobs:
runs-on: ubuntu-latest
steps:
- name: Checkout code
uses: actions/checkout@v7
uses: actions/checkout@v5
with:
show-progress:
fetch-depth: 1

10
.github/workflows/docker_actions.yml vendored
View file

@ -22,20 +22,20 @@ jobs:
timeout-minutes: 420
steps:
- name: Checkout
uses: actions/checkout@v7
uses: actions/checkout@v5
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
- name: Available platforms
@ -43,7 +43,7 @@ jobs:
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
@ -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 }}

57
.github/workflows/github_actions.yml vendored
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@ -21,7 +21,7 @@ jobs:
matrix:
blas: [build_openblas]
blas_size: [8]
os: [ubuntu-latest, macos-latest, ubuntu-24.04-arm]
os: [ubuntu-22.04, macos-latest, ubuntu-24.04-arm]
experimental: [false]
mpi_impl:
- openmpi
@ -36,9 +36,6 @@ jobs:
- "tce"
fc:
- gfortran
exclude:
- os: macos-latest
mpi_impl: mpich
include:
- os: ubuntu-latest
experimental: true
@ -255,7 +252,7 @@ jobs:
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
@ -264,7 +261,7 @@ jobs:
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
@ -304,7 +301,7 @@ jobs:
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
@ -318,16 +315,16 @@ 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
@ -414,9 +411,28 @@ jobs:
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
nwchem_modules: "nwdft driver solvation"
fc: gfortran
cc: gcc
blas: "brew_openblas"
blas_size: 4
- os: macos-15
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
nwchem_modules: "nwdft driver solvation"
fc: gfortran
cc: gcc
blas: "brew_openblas"
blas_size: 4
xcode_version: 15.0.1
- os: macos-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "all"
fc: gfortran-15
cc: gcc-15
fc: gfortran-14
cc: gcc-14
blas: "build_openblas"
blas_size: 8
fail-fast: false
@ -458,12 +474,12 @@ jobs:
fi
shell: bash
- name: Checkout code
uses: actions/checkout@v7
uses: actions/checkout@v5
with:
show-progress:
fetch-depth: 200
- name: Install Python
uses: actions/setup-python@v7
uses: actions/setup-python@v6
with:
python-version: "3.12"
- name: Get Instruction
@ -472,17 +488,14 @@ jobs:
./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 }}${{ env.microarch}}-nwchemcache-v003
- name: build environment
run: |
pwd
@ -515,10 +528,8 @@ jobs:
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: ${{ failure() }} && steps.qa_test.outcome == 'failure'
run: |
./travis/check_qas.sh

4
.github/workflows/lint_python.yml vendored
View file

@ -11,8 +11,8 @@ jobs:
lint_python:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
- uses: actions/checkout@v5
- uses: actions/setup-python@v6
with:
python-version: '3.12.3'
- run: pip install --upgrade pip wheel

16
.github/workflows/nwchem_releasetar.yaml vendored
View file

@ -10,11 +10,7 @@ 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
@ -22,16 +18,16 @@ on:
type: choice
options:
- master
- hotfix/release-7-2-0
- hotfix/7.2.0
- release-7-3-0
- hotfix/release-7-3-0
- hotfix/7.3.0
jobs:
do_tar:
runs-on: ubuntu-latest
steps:
- name: Checkout code
uses: actions/checkout@v7
uses: actions/checkout@v5
with:
show-progress:
fetch-depth: 200
@ -73,13 +69,13 @@ jobs:
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
@ -88,7 +84,7 @@ 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

34
QA/doqmtests.mpi
View file

@ -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 $np localize-ibo-aa
@ -611,15 +603,13 @@ let "myexit+=$?"
./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 [[ "$what" == "fast" ]]; then
echo
@ -728,24 +718,6 @@ let "myexit+=$?"
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 $np ch4cl_zts
let "myexit+=$?"
@ -761,7 +733,7 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np H2COWat_VEMExc_CISHF
let "myexit+=$?"
./runtests.mpi.unix procs $np p2ta-vem-ri
./runtests.mpi.unix procs $np p2ta-vem
let "myexit+=$?"
./runtests.mpi.unix procs $np bsse_sodft
let "myexit+=$?"
@ -771,8 +743,6 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np rt_tddft_dplot
let "myexit+=$?"
./runtests.mpi.unix procs $np metagga_li4h4_1_m05_0
let "myexit+=$?"
if [[ "$what" != "flaky" ]]; then
echo
echo "the number of failed tests is" $myexit

7
QA/runtests.mpi.unix
View file

@ -243,11 +243,9 @@ 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 +337,6 @@ sync
runstatus=$?
else
$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
sync
runstatus=$?
fi
else

3324
QA/tests/bse_ethene/bse_ethene.out
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9474
QA/tests/cdft_jarv1/cdft_jarv1.out
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1
QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw
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@ -69,7 +69,6 @@ end
cosmo
do_gasphase f
do_cosmo_ks
cavity ses
ndiv xfine
end

15809
QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out
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6396
QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out
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6439
QA/tests/cs-ano-uncontr/cs-ano-uncontr.out
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8096
QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out
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1510
QA/tests/dft_he2p_wb97/dft_he2p_wb97.out
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55
QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw
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@ -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

7038
QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out
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34
QA/tests/dft_napht_masvp/dft_napht_masvp.nw
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@ -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

16841
QA/tests/dft_napht_masvp/dft_napht_masvp.out
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2005
QA/tests/dft_ncap/dft_ncap.out
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695
QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out
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18
QA/tests/ethanol/ethanol_ti.tst
View file

@ -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

1457
QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out
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2483
QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out
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4
QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw
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@ -52,4 +52,6 @@ bsse
mon first 1 2 3
mon second 4 5 6
end
task dft energy
task dft optimize

205757
QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out
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18
QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw
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@ -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

24792
QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out
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145
QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw
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@ -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

31280
QA/tests/p2ta-vem-ri/p2ta-vem-ri.out
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2
QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw
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@ -20,14 +20,12 @@ property
end
scf
direct
uhf
end
task scf property
dft
# direct
xc b3lyp
odft
end

1111
QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out
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1659
QA/tests/tddft_ac_co/tddft_ac_co.out
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20
README.md
View file

@ -13,13 +13,11 @@
![Github Downloads Release 7.2.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.1-release/total)
![Github Downloads Release 7.2.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.2-release/total)
![Github Downloads Release 7.2.3](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.3-release/total)
![Github Downloads Release 7.3.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.3.0-release/total)
![Github Downloads Release 7.3.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.3.1-release/total)
[![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases)
![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem)
[![EMSL](https://raw.githubusercontent.com/nwchemgit/nwchem/179015c5af4f2b1b397a7f039b85a9aa202f4139/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov)
![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem)
[![EMSL](https://rawgit.com/nwchemgit/nwchem/master/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov)
## NWChem: Open Source High-Performance Computational Chemistry
<img alt="NWChem logo" src="https://raw.githubusercontent.com/nwchemgit/nwchem/master/contrib/git.nwchem/MS3_logo_cropped.png" align=middle width="102pt" height="117pt"/>
@ -34,19 +32,19 @@ Source download instructions for developers
```
git clone https://github.com/nwchemgit/nwchem.git
```
* 7.3.1 Release
* 7.2.3 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-7.2.3
```
### Release 7.3.1
### Release 7.2.3
Release files available at the page
https://github.com/nwchemgit/nwchem/releases/tag/v7.3.0-release
https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-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/v7.2.3-release/nwchem-7.2.3-release.revision-d690e065-srconly.2024-08-27.tar.bz2
https://github.com/nwchemgit/nwchem/releases/download/v7.2.3-release/nwchem-7.2.3-release.revision-d690e065-nonsrconly.2024-08-27.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.7.2.3.md
### Documentation
https://nwchemgit.github.io

20
contrib/getfiles.nwchem
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@ -1,26 +1,20 @@
#!/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
cd $NWCHEM_TOP/src/libext/openblas
rm -rf OpenB* openblas*
get_openblas
#scalapack
VERSION=0.3.29
rm -rf OpenBLAS*gz
curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz
cd $NWCHEM_TOP/src/libext/scalapack
rm -rf scalapa*
get_scalapack
#ELPA
cd $NWCHEM_TOP/src/libext/elpa
rm -rf elpa*
get_elpa
COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571
rm -f scalapack-$COMMIT.zip
curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.zip -o scalapack-$COMMIT.zip
#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"/.
rsync -av $NWCHEM_TOP/src/libext/scalapack/scalapack*zip "$1"/.
fi

8
contrib/python/nwchem_tddft_spectrum.py
View file

@ -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])

26
release.notes.7.3.1.md
View file

@ -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)

2
src/GNUmakefile
View file

@ -255,7 +255,7 @@ ifdef SUBDIRS
endif
.PHONY: install
install: link
install: all
@test $${INSTALL_PREFIX?Please set the environment variable INSTALL_PREFIX}
@echo install_prefix is $(INSTALL_PREFIX)
@mkdir -p $(INSTALL_PREFIX)/bin $(INSTALL_PREFIX)/share

8
src/NWints/api/exactd_mem.F
View file

@ -172,7 +172,7 @@ c::local
integer bra_prim, ket_prim, ket_lim
integer bra_gen, ket_gen
integer max_nbf_bra,max_nbf_ket, nat
integer bra_fact, ket_fact, lp
integer bra_fact, ket_fact
double precision factor
c
#include "bas_exndcf_sfn.fh"
@ -238,11 +238,7 @@ c
ket_gen = 1
endif
c
c must be larger than NPP*Lp3*ncenters (line 340 of hf1d.F)
lp=bra_type+ket_type+1
memdum= (((lp+1)*(lp+2)*(lp+3))/6*
* nat*bra_prim*ket_prim)*125/100
memdum=max(memdum,60000000)
memdum = 60 000 000
nint = int_unint(brain,ibc,ketin,ikc,0,0,0,0)
call hf1d(
& dbl_mb(mb_exndcf(1,1)), dbl_mb(mb_exndcf(1,1)),

83
src/NWints/auxil/nmcoef2c.F
View file

@ -20,7 +20,6 @@ c::local
integer ip, j, index
logical warning
logical oldway
double precision factor2,summin
c
oldway = .false.
c
@ -39,6 +38,7 @@ c... number of integrals
& BASIS_ERR)
nbf = (l+1)*(l+2)/2
nint = nbf*nbf
if (.not.oldway) then
*
*...
*... normalize for overlap of basis function in all space
@ -68,7 +68,6 @@ c... number of integrals
*...
*
sum = 0.0d00
call dfill(nbf,0d0,scr(lscr-nbf+1),1)
do i = 1,np
do j = i,np
*debug: write(6,*)' '
@ -82,20 +81,15 @@ c... number of integrals
& xyz,z(j),cc(j),1,1,l,
& xyz,dumexp,dumcof,1,1,0,
& scr,nint,.false.,.false.,.false.,.false.,
& scr(1+nint),(lscr-nint-nbf))
if(oldway) then
& scr(1+nint),(lscr-nint))
* find minimum diagonal element
call find_min_diag_nmcoef2c(scr,nbf,factor)
call find_min_diag_nmcoef2c(scr,nbf,factor)
*debug: write(6,*)' sum 1 ', sum, factor
if(i.ne.j) factor = factor*2d0
sum = sum + factor
if(i.ne.j) factor = factor*2d0
sum = sum + factor
*debug: write(6,*)' sum 2 ', sum
else
call sum_diag_nmcoef2c(scr(lscr-nbf+1),scr,nbf,i.eq.j)
endif
enddo
enddo
if(.not.oldway) sum=minval(scr(lscr-nbf+1:lscr))
*debug: write(6,*)' sum final ', sum
factor = 1.0d00/sqrt(sum)
*debug: write(6,*)' factor ',factor
@ -103,6 +97,38 @@ c... number of integrals
cc(i) = cc(i)*factor
enddo
c
else
call hf2 (
& xyz,z,cc,np,1,l,
& xyz,dumexp,dumcof,1,1,0,
& xyz,z,cc,np,1,l,
& xyz,dumexp,dumcof,1,1,0,
& scr,nint,.false.,.false.,.false.,.false.,
& scr(1+nint),(lscr-nint))
*
crak:--
c.. find minimum diagonal element
c
factor = abs(scr(1))
index = 0
do i = 1,nbf
do j = 1,nbf
index = index + 1
if (i.eq.j) then
if (abs(scr(index)).gt.1.0d-05) then
factor = min(factor,abs(scr(index)))
endif
*debug: write(6,*)'factor ',factor,' val ',scr(index)
endif
enddo
enddo
factor = 1.0d00/sqrt(factor)
c
c... normalize contraction coefficients
do i = 1, np
cc(i) = cc(i)*factor
enddo
endif
*debug:* compute sum of squares
*debug: factor = 0.0d00
*debug: do ip = 1,np
@ -163,30 +189,17 @@ c
*debug: write(6,*)' nr = ',nr
factor = abs(buf(1,1))
negative = buf(1,1).lt.0.0d00
do i = 2,nr
*debug: write(6,10000)i,buf(i,i)
if (abs(buf(i,i)).lt.factor) then
factor = abs(buf(i,i))
negative = buf(i,i) .lt. 0.0d00
endif
do i = 1,nr
do j = 1,nr
if (i.eq.j) then
*debug: write(6,10000)i,j,buf(i,j)
if (abs(buf(i,j)).lt.factor) then
factor = abs(buf(i,j))
negative = buf(i,j) .lt. 0.0d00
endif
endif
enddo
enddo
if (negative) factor = -1.0d00*factor
write(6,*) ' findmin factor ',factor
10000 format(' findbuffer(',i3,') =',1pd20.10)
end
subroutine sum_diag_nmcoef2c(test,scr,nbf,ieqj)
implicit none
integer nbf
logical ieqj
double precision test(*),scr(nbf,*)
c
integer k
double precision fact
c
fact=1d0
if(.not.ieqj) fact=2d0
do k=1,nbf
test(k) = test(k) + fact*scr(k,k)
enddo
return
10000 format(' findbuffer(',i3,',',i3,') =',1pd20.10)
end

2
src/NWints/auxil/spcartP.fh
View file

@ -23,7 +23,7 @@
logical active_sp2c_lindx ! active ma array sp2c_lindx ?
logical active_invsp2c_lindx ! active ma array sp2c_lindx ?
logical active_cart_norm_scale ! active ma array cart_norm_scale ?
logical trust_dgemm ! is _dgemm_ okay
logical trust_dgemm ! is dgemm okay
*
parameter (sph_cart_init_value = 1731)
*

38
src/NWints/deriv/hf1d.F
View file

@ -16,30 +16,29 @@ C> Lachlan Belcher 14 Feb 2023
& O2I,KEI,NAI,canAB,dryrun,W0,maxW0)
c $Id$
implicit none
Implicit real*8 (a-h,o-z)
Implicit integer (i-n)
logical hlfdrv ! [input] if true, calculate same atom as well
! as different atom integrals. This is necessary
! when calculating the half-derivative overlap
! matrix for NADCTs
integer ictrA, ictrB !NB already used implicitly
integer NPA,NCA,La,NPB,NCB,Lb,ncenters,nint,maxw0
integer ictrA, ictrB !NB already used implicitly
Logical dryrun
Logical O2I,KEI,NAI,canAB,GenCon
c--> Cartesian Coordinates, Primitives & Contraction Coefficients
double precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
double precision Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB)
Dimension Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
Dimension Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB)
c--> Nuclear Cartesian Coordinates, Charges & Inverse Exponents
double precision Cxyz(3,ncenters),zan(ncenters),exinv(ncenters)
Dimension Cxyz(3,ncenters),zan(ncenters),exinv(ncenters)
c--> Blocks of Overlap, Kinetic Energy & Nuclear Attraction Integrals
Double precision bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*)
Double Precision W0(maxW0)
Dimension bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*)
hlfdrv=.false.
@ -67,7 +66,9 @@ C-------------------------------------------------------------------------
& hlfdrv)
c $Id$
implicit none
Implicit real*8 (a-h,o-z)
Implicit integer (i-n)
#include "errquit.fh"
#include "stdio.fh"
LOGICAL smatm ! if true, both integrals use the same atom
@ -79,31 +80,30 @@ c $Id$
! when calculating the half-derivative overlap
! matrix for NADCTs
integer ictrA, ictrB !NB already used implicitly
integer NPA,NCA,La,NPB,NCB,Lb,ncenters,nint,maxw0
Logical dryrun
Logical O2I,KEI,NAI,canAB,GenCon
c--> Cartesian Coordinates, Primitives & Contraction Coefficients
Double Precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
Double Precision Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB)
Dimension Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
Dimension Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB)
c--> Nuclear Cartesian Coordinates, Charges & Inverse Exponents
Double Precision Cxyz(3,ncenters),zan(ncenters),exinv(ncenters)
Dimension Cxyz(3,ncenters),zan(ncenters),exinv(ncenters)
c--> Blocks of Overlap, Kinetic Energy & Nuclear Attraction Integrals
Double Precision bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*)
Dimension bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*)
c--> Derivative Indices
integer inder1(3,3),inder2(6,6)
Dimension inder1(3,3),inder2(6,6)
c--> Scratch Space.
Double Precision W0(maxW0)
Dimension W0(maxW0)
Data inder1/ 1,0,0,
& 0,1,0,
@ -115,12 +115,6 @@ c--> Scratch Space.
& 0,0,0,1,0,0,
& 0,0,0,0,1,0,
& 0,0,0,0,0,1 /
c
integer i_ALPHAp,i_Ep,i_ESp,i_ff,i_IJK,i_IPAIRp,
I i_left,i_P,i_PC,i_pf,i_R0,i_R0C,i_right,
I i_Rj,i_RS,i_Ti,i_top,i_VA,i_VB,i_VP,i_VR,
I Li, Lp,Lp3, lprod, MaxMem, MXD,
I n, NCP, nd, nder, npp
c
c Compute gradient of the overlap, kinetic energy, and nuclear attraction
c integrals for 2 shells of contracted Gaussians functions.

7
src/NWints/dk/GNUmakefile
View file

@ -4,7 +4,7 @@
include ../../config/makefile.h
OBJ_OPTIMIZE = int_1edk_ga.o \
dk_input.o dkdiv_energy.o int_pxvp_ga.o \
int_1edkso_ga.o dk_utils.o
int_1edkso_ga.o
ifdef XLF10
OBJ = bas_create_uncont.o
@ -16,10 +16,5 @@ endif
USES_BLAS = int_1edk_ga.F int_1edkso_ga.F
_PDSYEVR := $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] && nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}')
ifeq ($(_PDSYEVR),Y)
LIB_DEFINES += -DUSE_PDSYEVR
endif
include ../../config/makelib.h

23
src/NWints/dk/dk_utils.F
View file

@ -1,23 +0,0 @@
subroutine ga_serialcopy(g_inpg,g_inworld)
implicit none
#include "mafdecls.fh"
#include "errquit.fh"
#include "global.fh"
integer g_inpg,g_inworld
c
integer itype,dim
integer k_a,l_a,i,j
c
if(ga_nodeid().eq.0) then
call ga_inquire(g_inpg, itype, dim, dim)
if (.not. ma_push_get(MT_DBL,dim*dim,'MA temp',l_a,k_a))
$ call errquit('serialc: ma_push_get failed MA temp',
Z 0 , MA_ERR)
call ga_get(g_inpg,1,dim,1,dim,dbl_mb(k_a),dim)
call ga_put(g_inworld,1,dim,1,dim,dbl_mb(k_a),dim)
if (.not. ma_pop_stack(l_a))
$ call errquit('serialc: ma_pop_stack l_a',0, MA_ERR)
endif
call ga_sync()
return
end

69
src/NWints/dk/int_1edk_ga.F
View file

@ -39,8 +39,6 @@ c:tex-\noindent Author: W. A. de Jong
c:tex-
c:tex-{\it Syntax:}
c:tex-\begin{verbatim}
#define PGROUP
#define PGROUP_MAXPROC 2
subroutine int_1edk_ga(basis_in, g_in, type, kskel)
c:tex-\end{verbatim}
implicit none
@ -124,13 +122,9 @@ c
integer ZpxVp_ga ! Unmodified pxVp for DK3
integer tmp3g_a ! Temporary g_a matrix #3 handle for
! full DK3
integer max2,list2(PGROUP_MAXPROC),p_handle,g_inpg,g_inworld
integer comm_world
logical status
integer info
integer ga_cholesky,ga_llt_i
external ga_cholesky,ga_llt_i
integer itype,dim
c
c cau = 137.0360000d0 ! Speed of light by Bernd Hess
c
@ -141,25 +135,6 @@ c
c
c Define the dimensions of the arrays
c
call ga_sync()
#ifdef PGROUP
#if defined(SCALAPACK)
call slexit
call slexit2
#endif
max2=min(ga_nnodes(),PGROUP_MAXPROC)
do iloop=1,PGROUP_MAXPROC
list2(iloop)=iloop-1
enddo
p_handle=ga_pgroup_create(list2,max2)
call ga_inquire(g_in, itype, dim, dim)
comm_world=ga_pgroup_get_world()
if (.not. ga_create(MT_DBL,dim,dim,'GA tmp',1,1,g_inworld))
$ call errquit('int_1edk_ga: ga_create failed GA temp',0,
& GA_ERR)
if(ga_nodeid().lt.max2) then
call ga_pgroup_set_default(p_handle)
#endif
if (.not. bas_numbf(dk_fitbas,nbf))
$ call errquit('int_1edk_ga: bas_numbf failed',0, BASIS_ERR)
c
@ -207,9 +182,7 @@ c
if (.not. ma_push_get(MT_DBL,nbf,'psquared',p2m_a,p2Im_a))
$ call errquit('int_1edk_ga: ma_push_get failed psquared',0,
& MA_ERR)
#if defined(SCALAPACK)
! call slexit
! call slexit2
#ifdef SCALAPACK
c pdsygv is unstable since it uses the inaccurate pdsyevx
cold call ga_pdsygv(Tg_a,tempg_a,Ug_a,dbl_mb(p2Im_a))
c S=chol*chol_t
@ -217,7 +190,7 @@ c S=chol*chol_t
c inv(a)
info = ga_llt_i('L',tempg_a,-1)
c U=chol(inv(a))_t
info = ga_cholesky('L',tempg_a)
info = ga_cholesky('L',tempg_a,-1)
c f_prime=U_t*f*inv(chol)*U
call ga_dgemm('t','n',nbf,nbf,nbf,1.0d0,tempg_a,Tg_a,0.0d0,tmpg_a)
@ -228,9 +201,7 @@ c diag f_prime c_prime
c c=inv(chol)_t*c_prime
call ga_dgemm('n','n',nbf,nbf,nbf,1.0d0,tempg_a,tmpg_a,
Z 0.0d0,ug_a)
call slexit
call slexit2
#elif defined(PEIGS) && !defined(PGROUP)
#elif defined(PEIGS)
call ga_diag(Tg_a,tempg_a,Ug_a,dbl_mb(p2Im_a))
#else
call ga_diag_seq(Tg_a,tempg_a,Ug_a,dbl_mb(p2Im_a))
@ -1773,7 +1744,6 @@ c
c S_-1 is inverse overlap in the uncontracted basis
c Scontr_uncon is the mixed basis overlap
c
if (.not. bas_numbf(basis_in,nbf_in))
$ call errquit('int_1edk_ga: bas_numbf failed',0, BASIS_ERR)
if (.not. ga_create(MT_DBL,nbf,nbf_in,'Mixed overlap',1,1,
@ -1795,11 +1765,7 @@ c Create overlap matrix dk_fitbas, invert to S^-1 and multiply with Mixg_a
c
call ga_zero(tempg_a)
call int_1e_oldga(dk_fitbas,dk_fitbas,tempg_a,'overlap',.false.)
#ifdef PGROUP
call ga_matpow_serial(tempg_a, -1.0d0, 0.0d0)
#else
call ga_matpow(tempg_a, -1.0d0, 0.0d0)
#endif
call ga_dgemm('n','n',nbf,nbf_in,nbf,1.0d0,tempg_a,Mixg_a,
$ 0.0d0,tmpg_a)
call ga_copy(tmpg_a,Mixg_a)
@ -1816,18 +1782,9 @@ c
call ga_zero(tempg_a)
call ga_dgemm('t','n',nbf_in,nbf,nbf,1.0d0,Mixg_a,
$ DKg_a,0.0d0,tempg_a)
call ga_zero(DKg_a)
#ifdef PGROUP
if (.not. ga_create(MT_DBL,dim,dim,'GA tmp',1,1,g_inpg))
$ call errquit('int_1edk_ga: ga_create failed GA temp',0,
& GA_ERR)
call ga_zero(g_inpg)
#else
g_inpg=g_in
#endif
call ga_dgemm('n','n',nbf_in,nbf_in,nbf,1.0d0,tempg_a,Mixg_a,
$ 1.0d0,g_inpg)
call ga_symmetrize(g_inpg)
$ 1.0d0,g_in)
call ga_symmetrize(g_in)
c
c Destroy transformation matrices Mixg_a, tempg_a and DKg_a
c
@ -1838,22 +1795,6 @@ c
if (.not. ga_destroy(DKg_a))
$ call errquit('int_1edk_ga: ga_destroy DKg_a',0, GA_ERR)
c
#ifdef PGROUP
call ga_copy(g_inpg,g_inworld)
endif
call ga_pgroup_set_default(comm_world)
call ga_sync()
c call ga_serialcopy(g_inpg,g_inworld)
if(ga_nodeid().lt.max2) then
if (.not. ga_destroy(g_inpg))
$ call errquit('int_1edk_ga: ga_destroy g_inpg',0, GA_ERR)
endif
call ga_add(1d0,g_inworld,1d0,g_in, g_in)
if (.not. ga_destroy(g_inworld))
$ call errquit('int_1edk_ga: ga_destroy g_inworld',0, GA_ERR)
if(.not.ga_pgroup_destroy(p_handle))
$ call errquit('int_1edk_ga: pgroupdestroy',0, GA_ERR)
#endif
return
c
end

5
src/NWints/simint/libsimint_source/build_simint.sh
View file

@ -127,8 +127,7 @@ fi
CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1)
CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2)
echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN}
echo CMAKE_VERSION_REQUIRED is ${CMAKE_VER_REQ_MAJ} ${CMAKE_VER_REQ_MIN}
if ((CMAKE_VER_MAJ < ${CMAKE_VER_REQ_MAJ})) || (((CMAKE_VER_MAJ == ${CMAKE_VER_REQ_MAJ}) && (CMAKE_VER_MIN < ${CMAKE_VER_REQ_MIN}))); then
if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ == 3) && (CMAKE_VER_MIN < 24))); then
cmake_instdir=../../../libext/libext_utils/
get_cmake_release $cmake_instdir
echo PATH is $PATH
@ -223,7 +222,7 @@ if [[ ${FC_EXTRA} == gfortran || ${FC_EXTRA} == flang || ${FC_EXTRA} == armflan
fi
elif [ ${FC} == xlf ] || [ ${FC} == xlf_r ] || [ ${FC} == xlf90 ]|| [ ${FC} == xlf90_r ]; then
Fortran_FLAGS=" -qintsize=8 -qextname -qpreprocess"
elif [[ ${FC} == ifort || ${FC} == ifx || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then
elif [[ ${FC} == ifort || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then
Fortran_FLAGS="-i8 -fpp"
elif [ ${FC} == ftn ] && [ ${PE_ENV} == CRAY ]; then
Fortran_FLAGS=" -ffree -s integer64 -e F "

1
src/NWints/simint/module/GNUmakefile
View file

@ -11,6 +11,7 @@ ifdef SIMINT_GRADIENT
LIB_DEFINES += -DSIMINT_GRADIENT
endif
HEADERS =
LIBRARY = libnwints.a

7
src/NWints/simint/module/nwcsim_module.F
View file

@ -7,12 +7,11 @@ c use ISO_FORTRAN_ENV
#define SIMINT_SCREEN_SCHWARZ 1
#define SIMINT_SCREEN_FASTSCHWARZ 2
C shells
integer, parameter :: max_bases=4
type(c_simint_shell), target :: smnt_sh(nw_max_shells,max_bases)
type(c_simint_shell), target :: smnt_sh(nw_max_shells,3)
c dummy shell for 3c-
type(c_simint_shell), target :: zero_sh(nw_max_shells,max_bases)
type(c_simint_shell), target :: zero_sh(nw_max_shells,3)
type(c_simint_multi_shellpair), target :: bra_msh, ket_msh
integer :: nwcsim_noshell(max_bases), nwcsim_bas(max_bases)
integer :: nwcsim_noshell(3), nwcsim_bas(3)
integer :: nwcsim_nbas
logical :: nwcsim_initialized = .false.
double precision :: smnt_screen_tol

18
src/NWints/simint/source/nwcsim_facef90.F
View file

@ -15,18 +15,18 @@
#include "rtdb.fh"
#include "stdio.fh"
#include "nwcsim.fh"
c use iso_c_binding
integer rtdb,nbas,bases(max_bases)
c use iso_c_binding
integer rtdb,nbas,bases(3)
integer :: num_der
c type(c_simint_multi_shellpair), target :: msh
double precision :: alpha(3), coef(3)
integer :: ibasis,basis,bas
logical cart_2_sphe
integer :: geom, natoms
integer :: max_der, max_ang
integer :: mxmx
integer :: iat,icset,ic1,ic2
integer :: nprim, l
integer :: ncontr, isphere
integer :: iat,icset,ic1,ic2, nprim
integer :: l, ncontr, isphere
character*16 tag
integer l_coef,k_coef,l_exp,k_exp
double precision coord(3)
@ -47,9 +47,9 @@ c fetch stuff from rtdb
c reset screen_tol when screening is off
if(smnt_screen_method.eq.SIMINT_SCREEN_NONE)smnt_screen_tol=0d0
if(nbas.gt.max_bases) call errquit(
C ' simint interface not tested yet for no basis gt ',
M max_bases, 0)
c stick to nbas>=2 for now
if(nbas.gt.2) call errquit(
C ' simint interface not ready for no basis gt 2',0,0)
c init
max_der=0
#ifdef SIMINT_GRADIENT
@ -168,7 +168,7 @@ c iszb_2e4c=isz_2e4c
implicit none
#include "errquit.fh"
integer nbas ! [in]
integer bases(max_bases) ! [in]
integer bases(3) ! [in]
c
integer icsh,ibasis,bas
character*14 pname

2
src/basis/basP.fh
View file

@ -234,7 +234,6 @@ c.. incore structures
integer bas_nassoc
logical bsactive
logical bas_spherical
logical bas_upcase
logical bas_any_gc
logical bas_any_sp_shell
c
@ -260,7 +259,6 @@ c......... above for each basis is stored ... below is in-core
& bas_spherical(nbasis_bsmx),
& bas_any_gc(nbasis_bsmx),
& bas_any_sp_shell(nbasis_bsmx),
L bas_upcase(nbasis_bsmx),
& bas_norm_id(nbasis_bsmx),
& angular_bs(nbasis_bsmx),
& nbfmax_bs(nbasis_bsmx),

26
src/basis/bas_input.F
View file

@ -12,7 +12,7 @@ c $Id$
c
c basis [<name>] [library [<standard set>] [file <filename>] \
c [spherical|cartesian] [segment||nosegment] [print|noprint]\
c [ecpset ecp_name] [soset so_name] [rel] [bse] [uppercase]
c [ecpset ecp_name] [soset so_name] [rel] [bse]
c
c tag library [tag in library] <standard set> [file <filename>]
c tag <shell type>
@ -53,24 +53,23 @@ c::passed
integer rtdb ! [input] handle to database
c::local
integer nopt
parameter (nopt = 14)
parameter (nopt = 13)
character*10 opts(nopt)
character*255 test, name, filename, standard
character*255 ecpname, soname
character*256 mydir
character*1000 errmsg
logical status, ospherical, osegment, oprint, oupcase
logical status, ospherical, osegment, oprint
logical o_add_ecpname, o_add_soname
logical oHas_Star
logical oIs_ecp, oIs_so, oIs_rel
integer ind, basis
logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy,
B bas_set_upcase
external bas_add_ucnt_init, bas_set_spherical,bas_set_upcase
logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy
external bas_add_ucnt_init, bas_set_spherical
data opts /
& 'spherical', 'cartesian', 'segment', 'nosegment', 'library',
& 'file', 'print', 'noprint', 'ecpset', 'soset',
& 'version', 'rel','bse', 'uppercase'/
& 'version', 'rel','bse'/
c
ecpname = ' '
soname = ' '
@ -106,7 +105,6 @@ c
o_add_soname = .false. ! Default is to not associate a so name
oIs_rel = .false. ! Default is nonrelativistic
oHas_Star = .false. ! Default, not using star-tags
oupcase = .false. ! Default is do not upper case ouput
c
10 if (inp_a(test)) then
c
@ -124,7 +122,7 @@ c
endif
c
goto (100, 200, 300, 400, 500, 600, 700, 800, 900, 1000,
& 1100,1200,1300,1400) ind
& 1100,1200,1300) ind
goto 10000
c
c spherical
@ -214,13 +212,6 @@ c
01300 continue
mydir='libraries.bse'
goto 10
c
c
c uppercase bs_tags
c
01400 continue
oupcase=.true.
goto 10
c
endif
c
@ -279,9 +270,6 @@ c
& BASIS_ERR)
if (.not. bas_set_spherical(basis, ospherical))
& call errquit
& (' bas_set_spherical failed ',911, BASIS_ERR)
if (.not. bas_set_upcase(basis, oupcase))
& call errquit
& (' bas_set_spherical failed ',911, BASIS_ERR)
call bas_input_body(basis, osegment, oIs_rel, oHas_Star)

9
src/basis/basis.F
View file

@ -330,7 +330,6 @@ c
bas_spherical(basis) = .false.
bas_any_gc(basis) = .false.
bas_any_sp_shell(basis) = .false.
bas_upcase = .false.
c
h_tmp = exndcf(H_exndcf,basis)
if (h_tmp .ne. -1) then
@ -550,8 +549,6 @@ c::-local
endif
enddo
dum_tag = bs_tags(i_tag,basis)
if (bas_upcase(basis)) call inp_ucase(dum_tag)
tmp1 = inp_strlen(bs_stdname(i_tag,basis))
if (tmp1 .lt. (30-1)) then
tmp2 = (30-tmp1)/2
@ -666,7 +663,6 @@ c:: local
*. . . . . . . . . . . ! Room for tag+space+(+element+) = 16+1+1+16+1
character*35 buffer
character*12 polynomial
character*16 case_tag
c
#include "bas_exndcf.fh"
#include "ecpso_sfnP.fh"
@ -727,11 +723,8 @@ c
$ atn)) then
len_tag = inp_strlen(bs_tags(i,basis))
len_ele = inp_strlen(element)
case_tag=bs_tags(i,basis)
if (bas_upcase(basis)) call inp_ucase(case_tag)
write(buffer,'(a,'' ('',a,'')'')')
$ case_tag(1:len_tag), element(1:len_ele)
$ bs_tags(i,basis)(1:len_tag), element(1:len_ele)
else
buffer = bs_tags(i,basis)
endif

21
src/basis/basisP.F
View file

@ -513,24 +513,3 @@ c
endif
endif
end
logical function bas_set_upcase(basisin, oupcase)
implicit none
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
c
integer basisin ! [input] basis set handle
logical oupcase ! [input] logical for upcase setting
c
integer basis
c
bas_set_upcase = .false.
c
basis = basisin + BASIS_HANDLE_OFFSET
if (oupcase) then
bas_upcase(basis) = .true.
else
bas_upcase(basis) = .false.
endif
bas_set_upcase = .true.
end

6135
src/basis/libraries/ma-qzvp
View file

File diff suppressed because it is too large Load diff

6371
src/basis/libraries/ma-qzvpp
View file

File diff suppressed because it is too large Load diff

3770
src/basis/libraries/ma-svp
View file

File diff suppressed because it is too large Load diff

3680
src/basis/libraries/ma-svpp
View file

File diff suppressed because it is too large Load diff

4523
src/basis/libraries/ma-tzvp
View file

File diff suppressed because it is too large Load diff

4725
src/basis/libraries/ma-tzvpp
View file

File diff suppressed because it is too large Load diff

5
src/basis/libraries/qmmm_zhang_3-21g_ecp
View file

@ -1,8 +1,3 @@
# QMMM Zhang 3-21G ecp
# Elements References
# -------- ----------
# F : Y. Zhang, T.-S. Lee, W. Yang, J. Chem. Phys. 110, 46–54 (1999)
#
ecp "F_qmmm zhang 3-21g ecp"
F nelec 2 # down to carbon
F ul

5
src/basis/libraries/qmmm_zhang_6-31gs_ecp
View file

@ -1,8 +1,3 @@
# QMMM Zhang 6-31G* ecp
# Elements References
# -------- ----------
# F : Y. Zhang, T.-S. Lee, W. Yang, J. Chem. Phys. 110, 46–54 (1999)
#
ecp "F_qmmm zhang 6-31G* ecp"
F nelec 2 # down to carbon
F ul

4
src/bq/bq_data.F
View file

@ -664,7 +664,7 @@ c local variables
& 0, MA_ERR)
if (oprint) then
call util_print_centered(luout,
call util_print_centered(6,
> "Bq Structure Information (Angstroms)",
> 36, .true.)
@ -674,7 +674,7 @@ c local variables
c == tally up bq charges ==
bq_charge_total = 0.d0
do i=1,bq_ncent(handle)
write(luout,FMT=9000)
write(6,FMT=9000)
c > i,(dbl_mb(i_c+3*(i-1)+k-1),k=1,3),
> i,(dbl_mb(i_c+3*(i-1)+k-1)*0.529177249d00,k=1,3),
> dbl_mb(i_q+i-1)

23
src/config/32_to_64
View file

@ -10,8 +10,19 @@ if [[ -z "${NWCHEM_TOP}" ]]; then
MYPWD=`pwd`
NWCHEM_TOP=`echo ${MYPWD}/${DIRUTIL} | sed -e 's/\/src.*//' `
fi
pythonexe=python
pythonscript=${NWCHEM_TOP}/src/config/32_to_64.py
if [ -x /msrc/apps/bin/perl ]; then
perlexe=/msrc/apps/bin/perl
elif [ -x /usr/local/bin/perl ]; then
perlexe=/usr/local/bin/perl
elif [ -x /usr/local/gnu/bin/perl ]; then
perlexe=/usr/local/gnu/bin/perl
elif [ -x /usr/gnu/bin/perl ]; then
perlexe=/usr/gnu/bin/perl
else
# assume perl is in your path
perlexe=perl
fi
perlscript=${NWCHEM_TOP}/src/config/32_to_64.pl
JOB_LIMIT=6
@ -20,18 +31,16 @@ pythonscript=${NWCHEM_TOP}/src/config/32_to_64.py
for file in "$@"
do
if [ -f "$file" ]; then
echo converting "$file" to 64-bit integers for BLAS/LAPACK
($pythonexe $pythonscript $file) &
($perlexe $perlscript $file) &
let njob++
if [ $njob -gt $JOB_LIMIT ]; then
wait
let njob=0
fi
else
echo "!!!!file missing: " "$file"
fi
done
if [ $njob -gt 0 ] ; then

218
src/config/32_to_64.py
View file

@ -1,218 +0,0 @@
#!/usr/bin/env python3
"""
Python script to do transliteration from "single" values to "double" values
Usage: python 32_to_64.py file1.f [file2.f ...]
Original Perl script:
Written: 3/14/97
By: Ricky A. Kendall
High Performance Computational Chemistry Group
Theory Modeling and Simulation Program [2]
Converted from Perl to Python using Claude (claude-4-5-opus-4-5-20251101-v1)
Optimizations applied:
- Early exits to skip unnecessary processing
- Reduced redundant regex passes
- Combined line-type checks
- Precompiled regex patterns
- Lookahead for correct underscore boundary matching
"""
import os
import sys
import re
debug = False
def copy_case(from_str, to_str):
"""Take case from 'from_str' and apply it to 'to_str' and return that new string"""
result = []
for i, char in enumerate(to_str):
if i < len(from_str):
if from_str[i].isupper():
result.append(char.upper())
elif from_str[i].islower():
result.append(char.lower())
else:
result.append(char)
else:
result.append(char)
return ''.join(result)
class ConversionPattern:
"""Holds precompiled regex patterns for a single from/to conversion pair"""
def __init__(self, from_str, to_str):
self.from_str = from_str
self.to_str = to_str
self.from_str_upper = from_str.upper()
# Precompile all regex patterns
escaped = re.escape(from_str)
# Pattern for finding the from_str (case insensitive)
self.search_pattern = re.compile(escaped, re.IGNORECASE)
# Pattern for Fortran continuation lines (5 spaces + non-space)
self.fortran_pattern = re.compile(
r'([ ]{5}.)' + escaped + r'(?=_|\W)',
re.IGNORECASE
)
# Pattern for general substitution
# Use capturing group for preceding \W (consumed, restored via group(1))
# Use lookahead (?=_|\W) so underscore after pattern is not consumed [2]
# This correctly handles: void ycopy_() -> void dcopy_()
self.general_pattern = re.compile(
r'(\W)' + escaped + r'(?=_|\W)',
re.IGNORECASE
)
def load_data_file():
"""Load the from/to conversion pairs from the data file and precompile patterns"""
patterns = []
data_path = os.path.dirname(os.path.abspath(__file__))
data_path = os.path.join(data_path, "data.64_to_32")
if debug:
print(f"Data path: {data_path}")
try:
with open(data_path, 'r') as data_file:
for line in data_file:
if line and not line.startswith('#'):
tokens = line.split()
if len(tokens) >= 2:
# For 32_to_64: tokens[1] is "from", tokens[0] is "to" [2]
patterns.append(ConversionPattern(tokens[1], tokens[0]))
except IOError:
sys.exit(f"Unable to open: {data_path}")
if debug:
print(f"Loaded {len(patterns)} conversion patterns")
return patterns
def process_line(line, patterns, line_upper):
"""
Process a single line with all conversion patterns.
Uses early exits and optimized regex passes [2]
"""
# Early exit: Skip comment lines (Fortran style) or empty lines [2]
if not line or line[0] in ('c', 'C', '*') or line.strip() == '':
return line
# Early exit: Quick check if any pattern might match using uppercase comparison
has_potential_match = any(conv.from_str_upper in line_upper for conv in patterns)
if not has_potential_match:
return line
# Determine line type once (not for each pattern) [2]
is_fortran_continuation = (
line.startswith(' ') and len(line) > 5 and not line[5].isspace()
)
# Matches lines starting with space or tab [2]
is_general_line = len(line) > 0 and line[0] in ' \t'
# Matches any line starting with space or non-whitespace char [2]
# ^[ \S] in Perl matches virtually every non-empty line
# including C declarations like "void ycopy_()"
is_declaration_line = len(line) > 0 and (line[0] == ' ' or not line[0].isspace())
# Process each conversion pattern
for conv in patterns:
# Early exit: Skip if pattern not in line (case-insensitive quick check)
if conv.from_str_upper not in line_upper:
continue
match = conv.search_pattern.search(line)
if not match:
continue
# Found a match - compute replacement
froom = match.start()
toot = copy_case(
line[froom:froom + len(conv.from_str)],
conv.to_str
)
# Apply Fortran continuation substitution [2]
if is_fortran_continuation:
line = conv.fortran_pattern.sub(
lambda m: m.group(1) + toot,
line
)
# Apply general substitution for tab/space lines [2]
if is_general_line:
line = conv.general_pattern.sub(
lambda m: m.group(1) + toot,
line
)
# Apply declaration substitution for C-style lines [2]
# Handles cases like "void ycopy_()" where line starts with non-space
if is_declaration_line:
line = conv.general_pattern.sub(
lambda m: m.group(1) + toot,
line
)
# Update line_upper after substitution for subsequent patterns
line_upper = line.upper()
return line
def process_file(file_path, patterns):
"""Process a single file and perform transliteration"""
pid = os.getpid()
orgfile = file_path
filebak = f"{file_path}.{pid}"
if debug:
print(f"Processing: {file_path}")
print(f"Backup file: {filebak}")
# Rename original to backup [2]
os.rename(file_path, filebak)
try:
with open(filebak, 'r') as fh_in:
with open(orgfile, 'w') as fh_out:
for line in fh_in:
line_upper = line.upper()
processed_line = process_line(line, patterns, line_upper)
fh_out.write(processed_line)
except IOError as e:
sys.exit(f"Can't open file: {e}")
# Remove backup [2]
os.unlink(filebak)
def main():
if debug:
print(f"Arguments: {sys.argv[1:]}")
# Load patterns once (precompiled)
patterns = load_data_file()
if len(patterns) == 0:
sys.exit("Fatal sngl2dbl error: No conversion patterns loaded")
files = sys.argv[1:]
if len(files) == 0:
print("Usage: python 32_to_64.py file1.f [file2.f ...]")
sys.exit(1)
# Process each file sequentially
for file_path in files:
process_file(file_path, patterns)
if __name__ == "__main__":
main()

30
src/config/64_to_32
View file

@ -10,35 +10,39 @@ if [[ -z "${NWCHEM_TOP}" ]]; then
MYPWD=`pwd`
NWCHEM_TOP=`echo ${MYPWD}/${DIRUTIL} | sed -e 's/\/src.*//' `
fi
pythonexe=python
pythonscript=${NWCHEM_TOP}/src/config/64_to_32.py
filecheck="/tmp/myfail.txt"
if [ -x /msrc/apps/bin/perl ]; then
perlexe=/msrc/apps/bin/perl
elif [ -x /usr/local/bin/perl ]; then
perlexe=/usr/local/bin/perl
elif [ -x /usr/local/gnu/bin/perl ]; then
perlexe=/usr/local/gnu/bin/perl
elif [ -x /usr/gnu/bin/perl ]; then
perlexe=/usr/gnu/bin/perl
else
# assume perl is in your path
perlexe=perl
fi
perlscript=${NWCHEM_TOP}/src/config/64_to_32.pl
rm -f $filecheck
JOB_LIMIT=6
njob=0
nfail=0
for file in "$@"
do
if [ -f "$file" ]; then
echo converting "$file" to 32-bit integers for BLAS/LAPACK
($pythonexe $pythonscript $file ; if [ $? == 123 ]; then echo $file> $filecheck;fi ) &
($perlexe $perlscript $file) &
let njob++
if [ $njob -gt $JOB_LIMIT ]; then
wait
let njob=0
fi
else
echo "!!!!file missing: " "$file"
fi
done
if [ $njob -gt 0 ] ; then
wait
fi
if [ -f $filecheck ]; then
echo 'Error: DOS file '$(cat $filecheck)
exit 1
fi

238
src/config/64_to_32.py
View file

@ -1,238 +0,0 @@
#!/usr/bin/env python3
"""
Python script to do transliteration from "double" values to "8wrap" values
Usage: python 64_to_32.py file1.f [file2.f ...]
Original Perl script:
Written: 3/14/97
By: Ricky A. Kendall
Converted from Perl to Python using Claude (claude-4-5-opus-4-5-20251101-v1)
Optimizations applied:
- Early exits to skip unnecessary processing
- Reduced redundant regex passes
- Combined line-type checks
- Precompiled regex patterns
- Lookahead for correct underscore boundary matching
"""
import os
import sys
import re
import subprocess # nosec B404
debug = False
def copy_case(from_str, to_str):
"""Take case from 'from_str' and apply it to 'to_str' and return that new string"""
result = []
for i, char in enumerate(to_str):
if i < len(from_str):
if from_str[i].isupper():
result.append(char.upper())
elif from_str[i].islower():
result.append(char.lower())
else:
result.append(char)
else:
result.append(char)
return ''.join(result)
class ConversionPattern:
"""Holds precompiled regex patterns for a single from/to conversion pair"""
def __init__(self, from_str, to_str):
self.from_str = from_str
self.to_str = to_str
self.from_str_upper = from_str.upper()
# Precompile all regex patterns
escaped = re.escape(from_str)
# Pattern for finding the from_str (case insensitive)
self.search_pattern = re.compile(escaped, re.IGNORECASE)
# Pattern for Fortran continuation lines (5 spaces + non-space)
self.fortran_pattern = re.compile(
r'([ ]{5}.)' + escaped + r'(?=_\(|\W)',
re.IGNORECASE
)
# Pattern for general substitution
# Use capturing group for preceding \W (consumed, restored via group(1))
# Lookahead (?=_\(|\W) matches underscore only when followed by ( [1]
# This correctly handles:
# DCOPY_() -> YCOPY_() (matches - underscore followed by paren)
# DCOPY_OMP() -> DCOPY_OMP() (no match - underscore followed by letter)
# dcopy( -> ycopy( (matches - non-word char after)
self.general_pattern = re.compile(
r'(\W)' + escaped + r'(?=_\(|\W)',
re.IGNORECASE
)
def load_data_file():
"""Load the from/to conversion pairs from the data file and precompile patterns"""
patterns = []
data_path = os.path.dirname(os.path.abspath(__file__))
data_path = os.path.join(data_path, "data.64_to_32")
if debug:
print(f"Data path: {data_path}")
try:
with open(data_path, 'r') as data_file:
for line in data_file:
if line and not line.startswith('#'):
tokens = line.split()
if len(tokens) >= 2:
# For 64_to_32: tokens[0] is "from", tokens[1] is "to" [1]
patterns.append(ConversionPattern(tokens[0], tokens[1]))
except IOError:
sys.exit(f"Unable to open: {data_path}")
if debug:
print(f"Loaded {len(patterns)} conversion patterns")
return patterns
# Precompile line-type detection patterns (used for every line)
FORTRAN_CONTINUATION = re.compile(r'^[ ]{5}[^\s]')
def process_line(line, patterns, line_upper):
"""
Process a single line with all conversion patterns.
Uses early exits and optimized regex passes.
"""
# Early exit: Skip comment lines (Fortran style) or empty lines [1]
if not line or line[0] in ('c', 'C', '*') or line.strip() == '':
return line
# Early exit: Quick check if any pattern might match using uppercase comparison
# This avoids regex overhead for lines with no potential matches
has_potential_match = False
for conv in patterns:
if conv.from_str_upper in line_upper:
has_potential_match = True
break
if not has_potential_match:
return line
# Determine line type once (not for each pattern) [1]
is_fortran_continuation = line.startswith(' ') and len(line) > 5 and not line[5].isspace()
is_general_line = len(line) > 0 and line[0] in ' \t'
# Matches any line starting with space or non-whitespace char [1]
# ^[ \S] in Perl matches virtually every non-empty line
# including C declarations like "void dcopy_()"
is_declaration_line = len(line) > 0 and (line[0] == ' ' or not line[0].isspace())
# Process each conversion pattern
for conv in patterns:
# Early exit: Skip if pattern not in line (case-insensitive quick check)
if conv.from_str_upper not in line_upper:
continue
match = conv.search_pattern.search(line)
if not match:
continue
# Found a match - compute replacement
froom = match.start()
toot = copy_case(
line[froom:froom + len(conv.from_str)],
conv.to_str
)
# Apply Fortran continuation substitution [1]
if is_fortran_continuation:
line = conv.fortran_pattern.sub(
lambda m: m.group(1) + toot,
line
)
# Apply general substitution for tab/space lines [1]
if is_general_line:
line = conv.general_pattern.sub(
lambda m: m.group(1) + toot,
line
)
# Apply declaration substitution for C-style lines [1]
# Handles cases like "void dcopy_()" where line starts with non-space
if is_declaration_line:
line = conv.general_pattern.sub(
lambda m: m.group(1) + toot,
line
)
# Update line_upper after substitution for subsequent patterns
line_upper = line.upper()
return line
def process_file(file_path, patterns):
"""Process a single file and perform transliteration"""
pid = os.getpid()
orgfile = file_path
filebak = f"{file_path}.{pid}"
if debug:
print(f"Processing: {file_path}")
print(f"Backup file: {filebak}")
# Runs the Linux 'file' command
result = subprocess.run(['file', file_path], shell=False, capture_output=True, text=True) # nosec
# DOS files output contains "with CRLF line terminators"
if "CRLF" in result.stdout:
print(f"ERROR: DOS file with CRLF {file_path}", file=sys.stderr)
sys.exit(123)
# Rename original to backup [1]
os.rename(file_path, filebak)
try:
with open(filebak, 'r') as fh_in:
with open(orgfile, 'w') as fh_out:
for line in fh_in:
line_upper = line.upper()
processed_line = process_line(line, patterns, line_upper)
fh_out.write(processed_line)
except IOError as e:
sys.exit(f"Can't open file: {e}")
# Remove backup [1]
os.unlink(filebak)
def main():
if debug:
print(f"Arguments: {sys.argv[1:]}")
# Load patterns once (precompiled)
patterns = load_data_file()
if len(patterns) == 0:
sys.exit("Fatal dbl2sngl error: No conversion patterns loaded")
files = sys.argv[1:]
if len(files) == 0:
print("Usage: python 64_to_32.py file1.f [file2.f ...]")
sys.exit(1)
# Process each file sequentially
for file_path in files:
process_file(file_path, patterns)
if __name__ == "__main__":
main()

38
src/config/makefile.h
View file

@ -20,7 +20,7 @@
# For development tree
#RELEASE :=
# For current release tree
RELEASE := 7.3.1
RELEASE := 7.3.0
#
ifndef NWCHEM_TOP
@ -287,14 +287,6 @@ endif
# their header files are needed for dependency analysis of
# other NWChem modules
ifdef USE_INTERNALBLAS
ifneq ($(or $(BLASOPT),$(LAPACK_LIB),$(BLAS_LIB)),)
$(info )
$(info You must unset)
$(info BLASOPT ,LAPACK_LIB and BLAS_LIB)
$(info when using USE_INTERNALBLAS )
$(info )
$(error )
endif
NW_CORE_SUBDIRS += blas lapack
endif
ifdef USE_LIBXC
@ -313,10 +305,10 @@ ifdef BUILD_OPENBLAS
NW_CORE_SUBDIRS += libext
#bail out if BLASOPT or LAPACK_LIB or BLAS_LIB are defined by user
ifneq ($(or $(BLASOPT),$(LAPACK_LIB),$(BLAS_LIB),$(USE_INTERNALBLAS)),)
ifneq ($(or $(BLASOPT),$(LAPACK_LIB),$(BLAS_LIB)),)
$(info )
$(info You must unset)
$(info USE_INTERNALBLAS, BLASOPT ,LAPACK_LIB and BLAS_LIB)
$(info BLASOPT ,LAPACK_LIB and BLAS_LIB)
$(info when using BUILD_OPENBLAS )
$(info )
$(error )
@ -384,23 +376,9 @@ ifdef BUILD_ELPA
# endif
ifndef SCALAPACK_SIZE
SCALAPACK_SIZE = 8
endif
ELPA := -L$(NWCHEM_TOP)/src/libext/lib -lnwc_elpa -I$(NWCHEM_TOP)/src/libext/include/elpa/modules
ifdef ELPA_NVIDIA
ifdef CUDA_ROOT
ELPA := $(ELPA) -L$(CUDA_ROOT)/lib64
# ELPA := $(ELPA) $(shell PKG_CONFIG_PATH=$(NWCHEM_TOP)/src/libext/lib/pkgconfig pkg-config --libs-only-l elpa | sed -e 's/-lelpa//g')
ELPA := $(ELPA) -lcusolver -lcudart -lcublasLt -lcublas
ELPA := $(ELPA) -lstdc++
else
$(info )
$(info please set the env. variable CUDA_ROOT)
$(info when compiling ELPA for Nvidia GPUs)
$(info )
$(error )
endif
SCALAPACK_SIZE=8
endif
ELPA=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_elpa -I$(NWCHEM_TOP)/src/libext/include/elpa/modules
endif
@ -1379,11 +1357,7 @@ ifeq ($(TARGET),MACX64)
ifdef USE_OPENMP
FOPTIONS += -fopenmp
ifneq (,$(wildcard ${HOMEBREW_PREFIX}/opt/libomp/lib/libomp.a))
LDOPTIONS += -L$(HOMEBREW_PREFIX)/opt/libomp/lib -lomp
else
LDOPTIONS += -fopenmp
endif
LDOPTIONS += -fopenmp
endif
ifeq ($(USE_FLANG),1)

2
src/config/makelib.h
View file

@ -264,7 +264,7 @@ endif
endif # QUICKBUILD
ifdef CONVERT_ALL
64_to_32:
$(CNFDIR)/64_to_32 *.F *.f *.c *.f90 *fh
$(CNFDIR)/64_to_32 *.F *.f *.c *.f90
ifdef SUBDIRS
$(MAKESUBDIRS)
endif

37
src/ddscf/localize.F
View file

@ -227,7 +227,6 @@ c
#include "geom.fh"
#include "bas.fh"
#include "util.fh"
#include "stdio.fh"
c
c Localize the nloc orbitals in iloc() by mixing with each other
c
@ -252,10 +251,10 @@ c locpow (localization sum exponent) should be 2 or 4
gamma_tol = 1d-10
c
if (ga_nodeid() .eq. 0) then
write(luout,9001)
write(6,9001)
9001 format(/10x,' iter Max. delocal Mean delocal Converge'/
& 10x,' ---- ------------ ------------ --------')
call util_flush(luout)
call util_flush(6)
end if
c
dprev = 0.0d0
@ -282,7 +281,7 @@ c
end do
qs = qs + qas**2
end do
* write(luout,*) ' ds ', s, 1.0d0/qs
* write(6,*) ' ds ', s, 1.0d0/qs
dmax = max(dmax, 1.0d0/qs)
d = d + 1.0d0/qs
end do
@ -299,9 +298,9 @@ c
call ga_dgop(2, d , 1, '+')
c
if (ga_nodeid() .eq. 0) then
write(luout,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)')
write(6,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)')
& iter, dmax, d/dble(nloc), gamma_max
call util_flush(luout)
call util_flush(6)
end if
call ga_sync
c
@ -319,7 +318,7 @@ c
if (tt .le. nloc) then
s = iloc(ss)
t = iloc(tt)
* write(luout,*) nloc, neven, set, pair, ss, tt, s, t
* write(6,*) nloc, neven, set, pair, ss, tt, s, t
call ga_get(g_c, 1, nbf, s, s, c(1,1), 1)
call ga_get(g_sc, 1, nbf, s, s,sc(1,1), 1)
call ga_get(g_c, 1, nbf, t, t, c(1,2), 1)
@ -409,7 +408,6 @@ c
#include "geom.fh"
#include "bas.fh"
#include "util.fh"
#include "stdio.fh"
c
c Localize the nloc orbitals in iloc(*) by mixing with each other
c
@ -443,17 +441,17 @@ c
u21 = util_random(12345)
c
if (ga_nodeid() .eq. 0) then
write(luout,9001)
write(6,9001)
9001 format(/10x,' iter Max. dipole2 Mean dipole2 Converge'/
& 10x,' ---- ------------ ------------ --------')
call util_flush(luout)
call util_flush(6)
end if
c
dprev = 0.0d0
gamma_max = 0.0d0
call ga_distribution(g_uc(1), ga_nodeid(),
I ilo, ihi, jlo, jhi)
do iter = 1, 900
do iter = 1, 100
call ga_sync
nrot = 0
c
@ -498,9 +496,9 @@ c
call ga_dgop(2, d , 1, '+')
c
if (ga_nodeid() .eq. 0) then
write(luout,'(10x, i5, 2f17.8, 1p,2d12.2)')
write(6,'(10x, i5, 2f17.8, 1p,2d12.2)')
& iter, dmax, d/dble(nloc), gamma_max
call util_flush(luout)
call util_flush(6)
end if
call ga_sync
c
@ -523,7 +521,7 @@ cold do pair = 1+ga_nodeid(), neven/2, ga_nnodes()
c if g_uxc.s belongs to ga_nodeid, do
if(s.ge.jlo.and.s.le.jhi) then
t = iloc(tt)
* write(luout,*) nloc, neven, set, pair, ss, tt, s, t
* write(6,*) nloc, neven, set, pair, ss, tt, s, t
call ga_get(g_c,ilo, ihi, s, s, c(1,1), 1)
call ga_get(g_c,ilo, ihi, t, t, c(1,2), 1)
do x = 1, 4
@ -549,7 +547,7 @@ c
ast = ast + u12*u12 - 0.25d0*(u1-u2)**2
bst = bst + u12*(u1 - u2)
if (abs(u12-u21)/max(1.0d0,abs(u12)).gt.1d-8) then
write(luout,*) ' U12, U21 ', u12, u21
write(6,*) ' U12, U21 ', u12, u21
call errquit('bad u12', 0, UNKNOWN_ERR)
endif
end do
@ -586,16 +584,13 @@ c
call ga_sync
end do ! do set
end do ! do iter
if(ga_nodeid().eq.0) write(luout,*)
W ' WARNING: Foster-Boys solver not converged'
c
1000 continue
c
c Analyze localization of each mo
c
if (ga_nodeid() .eq. 0) then
write(luout,*)
write(luout,*) ' Orbital Localization Analysis by atom'
write(6,*)
do ss = 1, nloc
s = iloc(ss)
call ga_get(g_c, 1, nbf, s, s, c(1,1), 1)
@ -626,10 +621,10 @@ c
end if
end do
end do
write(luout,9002) s, (list(a), pop(a), a=1,nlist)
write(6,9002) s, (list(a), pop(a), a=1,nlist)
9002 format(i5, 100(2x,i4,'(',f5.2,')'))
end do
call util_flush(luout)
call util_flush(6)
end if
c
call ga_sync

50
src/ddscf/rohf_diis.F
View file

@ -13,7 +13,6 @@ C $Id$
#include "util.fh"
#include "cscf.fh"
#include "cosmo.fh"
#include "stdio.fh"
c
c Solve the ROHF equations using DIIS
c
@ -70,7 +69,7 @@ c
c
odbug=.false.
if(odbug) then
write(luout,*) 'in rohf_diis_solve ... with node id =',
write(6,*) 'in rohf_diis_solve ... with node id =',
$ ga_nodeid()
endif
c
@ -82,8 +81,8 @@ c Print info
c
nodezero = ga_nodeid().eq.0
if (nodezero.and. oprint_parm) then
write(luout,1) gnorm_tol, maxiter, tol2e, mxdiisbas
write(luout,111)
write(6,1) gnorm_tol, maxiter, tol2e, mxdiisbas
write(6,111)
1 format(//,
$ 1x,'----------------------------------------------',/
$ 1x,' DIIS ROHF',//,
@ -93,7 +92,7 @@ c
$ 1x,'DIIS subspace :',9x,i4,/)
111 format(
$ 1x,'----------------------------------------------',/)
call util_flush(luout)
call util_flush(6)
endif
c
c Allocate global arrays.
@ -175,22 +174,21 @@ c
call rohf_errvec( g_fock, g_movecs, g_over, g_xorth,
$ g_tmp, g_tmp2, g_err )
call ga_maxelt( g_err, diis_emax )
call ga_sync()
c
c Print energy
c
if(iter.eq.1) then
if(cosmo_on.and.cosmo_phase.eq.1) then
if(nodezero) write(luout,909)
if(nodezero) write(6,909)
else
if(nodezero) write(luout,910)
if(nodezero) write(6,910)
endif
endif
909 format(2x,' COSMO gas phase')
910 format(2x,' COSMO solvation phase')
c
if(nodezero) then
write(luout,911) iter, ndiis, energy, gnorm, diis_emax
write(6,911) iter, ndiis, energy, gnorm, diis_emax
endif
911 format(5x,i5,i3,5x,f20.12,5x,2e10.2)
c
@ -218,7 +216,7 @@ c
c End SCF minimisation
c
333 continue
if (nodezero) call util_flush(luout)
if (nodezero) call util_flush(6)
c
c *ALWAYS* return canonical MOs ... do not do aufbau
c
@ -259,19 +257,19 @@ c
egas =energy
cosmo_phase = 2
if(odbug) then
write(luout,*) 'gas_phase done, do sol-phase now ...'
write(6,*) 'gas_phase done, do sol-phase now ...'
endif
call ga_sync()
go to 1000
elseif(cosmo_on.and.cosmo_phase.eq.2) then
esol =energy
if(nodezero) then
write(luout,*) ' COSMO solvation results'
write(luout,*) ' -----------------------'
write(luout,*)
write(luout,912) egas
write(luout,913) esol
write(luout,914) (egas-esol),(egas-esol)*627.509451d+00
write(6,*) ' COSMO solvation results'
write(6,*) ' -----------------------'
write(6,*)
write(6,912) egas
write(6,913) esol
write(6,914) (egas-esol),(egas-esol)*627.509451d+00
912 format(' gas phase energy = ',f20.10)
913 format(' sol phase energy = ',f20.10)
914 format(' (electrostatic) solvation energy = ',f20.10,
@ -295,7 +293,7 @@ c
if (.not. ga_destroy(g_xorth)) call errquit
$ ('rohf_diis_solve: ga_destroy xorth', 0, GA_ERR)
c
if (nodezero) call util_flush(luout)
if (nodezero) call util_flush(6)
call ga_sync()
c
rohf_diis_solve = converged
@ -446,32 +444,24 @@ c
integer g_xorth
c
integer l_e, k_e, i
integer l_scr,k_scr
double precision xx
c
if (.not.ma_push_get(MT_DBL, nbf, 'overlap', l_e, k_e ))
$ call errquit('rohf_ao_orthonorm: cannot allocate over',0,
& MA_ERR)
if (.not.ma_push_get(MT_DBL, nbf, 'scratch', l_scr, k_scr ))
$ call errquit('rohf_ao_orthonorm: cannot allocate over',0,
& MA_ERR)
& MA_ERR)
call util_diag_std( g_over, g_xorth, dbl_mb(k_e))
c 1/2
c X = U / s
c ij ij j
c
do i=ga_nodeid()+1,nbf,ga_nnodes()
xx = 1.d0/sqrt(dbl_mb(k_e+i-1))
c call ga_dscal_patch( g_xorth, 1, nbf, i, i, xx )
call ga_get( g_xorth, 1, nbf, i, i, dbl_mb(k_scr), nbf )
call dscal(nbf,xx,dbl_mb(k_scr),1)
call ga_put( g_xorth, 1, nbf, i, i, dbl_mb(k_scr), nbf )
xx = 1.d0/sqrt(dbl_mb(k_e+i-1))
call ga_dscal_patch( g_xorth, 1, nbf, i, i, xx )
enddo
call ga_sync()
c
c
c
if (.not.ma_chop_stack(l_e))
if (.not.ma_pop_stack(l_e))
$ call errquit('rohf_ao_orthonorm: cannot pop stack',0,
& MA_ERR)
return

9
src/ddscf/rohf_fock.F
View file

@ -60,7 +60,7 @@ c
integer g_cos1e
dimension g_cos1e(3)
double precision ecosmo
logical do_x2c
logical osome
c
logical odebug
integer itype_wfn
@ -160,16 +160,13 @@ c
endif
call ga_dadd(1.d0,g_hcore,1.d0,g_zora_Kinetic(1),g_hcore) ! zora kinetic
endif
c == X2C options ==
if (rtdb_get(rtdb,'x2c:on',mt_log,1,do_x2c)) then
if(do_x2c) call
A errquit('X2C available only for DFT ',0,CAPMIS_ERR)
endif
call int_1e_ga(basis, basis, g_hcore, 'potential', oskel) ! potential
if (util_print('rohf_fock',print_debug)) call ga_print(g_hcore)
c
c cosmo charges, potential and energy contribution
c
osome=.false.
osome=osome.and.ga_nodeid().eq.0
if(cosmo_on.and.cosmo_phase.eq.2) then
cosmo_file = "cosmo.xyz"
g_dens = ga_create_atom_blocked(geom,basis,'density matrix')

64
src/ddscf/scf.F
View file

@ -14,7 +14,6 @@ C$Id$
#include "cscf.fh"
#include "case.fh"
#include "frozemb.fh"
#include "stdio.fh"
c
c ROHF module.
c
@ -86,14 +85,13 @@ c
c Print info
c
if (ga_nodeid().eq.0 .and. oprint) then
call util_print_centered(luout, 'NWChem SCF Module', 40,
$ .true.)
write(luout,*)
write(luout,*)
call util_print_centered(6, 'NWChem SCF Module', 40, .true.)
write(6,*)
write(6,*)
if (title .ne. ' ') then
call util_print_centered(luout, title, 40, .false.)
write(luout,*)
write(luout,*)
call util_print_centered(6, title, 40, .false.)
write(6,*)
write(6,*)
endif
c
if(.not. geom_systype_get(geom,itype))
@ -104,7 +102,7 @@ c
if (.not. geom_ncent(geom, natoms)) call errquit
$ ('scf: geom_ncent failed', 0, GEOM_ERR)
c
write(luout,1) trans(1:inp_strlen(trans)), nbf
write(6,1) trans(1:inp_strlen(trans)), nbf
1 format(/
$ ' ao basis = "',a,'"'/
$ ' functions = ', i5)
@ -113,23 +111,23 @@ c
if (.not. bas_name(riscf_basis, name, ri_trans))
$ call errquit('scf: bas_name?', 0,
& BASIS_ERR)
write(luout,11) ri_trans(1:inp_strlen(ri_trans)), nff
write(6,11) ri_trans(1:inp_strlen(ri_trans)), nff
11 format(
$ ' ri basis = "',a,'"'/
$ ' ri functions = ', i5)
endif
write(luout,12) natoms
write(6,12) natoms
12 format(' atoms = ', i5)
if (scftype .eq. 'UHF') then
write(luout,121) nalpha, nbeta
write(6,121) nalpha, nbeta
121 format(' alpha electrons = ', i5/
$ ' beta electrons = ', i5)
else
write(luout,122) nclosed, nopen
write(6,122) nclosed, nopen
122 format(' closed shells = ', i5/
$ ' open shells = ', i5)
endif
write(luout,123)
write(6,123)
$ charge, scftype,
$ movecs_in(1:inp_strlen(movecs_in)),
$ movecs_out(1:inp_strlen(movecs_out)), oskel, oadapt
@ -140,14 +138,14 @@ c
$ ' output vectors = ', a/
$ ' use symmetry = ', l1/
$ ' symmetry adapt = ', l1)
if (olock) write(luout,124) olock
if (olock) write(6,124) olock
124 format(' lock orbitals = ', l1)
if (util_print('basis summary', print_default)) then
if (.not.bas_summary_print(basis))
& call errquit('scf: basis summary print failed',911,
& BASIS_ERR)
else
write(luout,*)
write(6,*)
endif
if (oadapt .and. util_print('char table', print_high)) then
call sym_print_char_table(geom)
@ -155,7 +153,7 @@ c
if (oadapt .and. util_print('basis sym', print_default)) then
call sym_bas_irreps(basis, .true., nbf_per_ir)
endif
call util_flush(luout)
call util_flush(6)
endif
c
c Print out other info as requested by user
@ -164,17 +162,17 @@ c
if (util_print('geometry',print_high)) then
if (.not. geom_print(geom))
$ call errquit('scf: geom_print', 0, GEOM_ERR)
write(luout,*)
write(6,*)
endif
if (util_print('symmetry', print_debug)) then
call sym_print_all(geom, .true., .true., .true.,
$ .true., .true.)
write(luout,*)
write(6,*)
endif
if (util_print('basis', print_high)) then
if (.not. bas_print(basis))
$ call errquit('scf: bas_print', 0, BASIS_ERR)
write(luout,*)
write(6,*)
endif
if (util_print('basis labels',print_high) .and.
$ ga_nodeid().eq.0) then
@ -183,9 +181,9 @@ c
if (util_print('geombas', print_debug)) then
if (.not. gbs_map_print(basis))
$ call errquit('scf:gmp', 0, BASIS_ERR)
write(luout,*)
write(6,*)
endif
call util_flush(luout)
call util_flush(6)
endif
c
c Get and check the Coulomb Attenuation Method (CAM) parameters
@ -210,10 +208,10 @@ c
$ call errquit('scf: failed getting converged energy',0,
& RTDB_ERR)
if (ga_nodeid().eq.0 .and. oprint) then
write(luout,1101) energy
write(6,1101) energy
1101 format(/' The SCF is already converged '//,
$ ' Total SCF energy =', f20.12/)
call util_flush(luout)
call util_flush(6)
endif
goto 3131
endif
@ -227,14 +225,14 @@ c
& UNKNOWN_ERR)
if (ga_nodeid().eq.0 .and. oprint) then
if (nriscf.eq.1) then
call util_print_centered(luout, 'RI hessian', 40, .true.)
call util_print_centered(6, 'RI hessian', 40, .true.)
else if (nriscf.eq.2) then
call util_print_centered(luout, 'RISCF', 40, .true.)
call util_print_centered(6, 'RISCF', 40, .true.)
else if (nriscf.eq.3) then
call util_print_centered(luout, 'preconverge with RISCF',
$ 40, .true.)
call util_print_centered(6, 'preconverge with RISCF', 40,
$ .true.)
endif
write(luout,*)
write(6,*)
endif
endif
c
@ -250,7 +248,7 @@ c
c
c Form intial guess vectors
c
if (ga_nodeid().eq.0 .and. oprint) write(luout,711) util_wallsec()
if (ga_nodeid().eq.0 .and. oprint) write(6,711) util_wallsec()
711 format(/' Forming initial guess at ',f9.1,'s'/)
c call scf_vectors_guess(rtdb)
c
@ -268,7 +266,7 @@ c Here branch to the appropriate wavefunction type ... returns
c true if happily converged, false otherwise (e.g., if restart
c is needed or problems encountered).
c
if (ga_nodeid().eq.0 .and. oprint) write(luout,712) util_wallsec()
if (ga_nodeid().eq.0 .and. oprint) write(6,712) util_wallsec()
712 format(/' Starting SCF solution at ',f9.1,'s'/)
c
c frozen embedding
@ -291,9 +289,9 @@ c reconverge with exact energy/gradient if requested
c
if (nriscf.eq.3) then
if (ga_nodeid().eq.0 .and. oprint) then
call util_print_centered(luout,
call util_print_centered(6,
$ 'switching to exact energy/gradient', 40, .true.)
write(luout,*)
write(6,*)
endif
nriscf = 1
if (scftype .eq. 'UHF') then

219
src/ddscf/uhf.F
View file

@ -12,7 +12,6 @@ C$Id$
#include "cscf.fh"
#include "geom.fh"
#include "bas.fh"
#include "stdio.fh"
c
c Compute UHF wavefunction .
c
@ -81,16 +80,16 @@ c
c
if (ga_nodeid().eq.0 .and. (oprint .or. .not.converged)) then
if (.not. converged) then
write(luout,*)
call util_print_centered(luout,
write(6,*)
call util_print_centered(6,
$ 'Calculation failed to converge', 20, .true.)
write(luout,*)
write(6,*)
end if
write(luout,2) scftype, energy, eone, etwo, enrep
write(6,2) scftype, energy, eone, etwo, enrep
if (abs(ecosmo).gt.0.0d0) then
write(luout,3) ecosmo
write(6,3) ecosmo
endif
write(luout,4) sz, sz*(sz+1), s2, uhf_time
write(6,4) sz, sz*(sz+1), s2, uhf_time
2 format(//
$ ' Final ',a4,' results '/
$ ' ------------------ '//
@ -105,7 +104,7 @@ c
$ ' Sz(Sz+1) =', f12.4/
$ ' S^2 =', f12.4//
$ ' Time for solution =', f9.1,'s'//)
call util_flush(luout)
call util_flush(6)
call ecce_print1('total energy', mt_dbl, energy, 1)
call ecce_print1('one-electron energy', mt_dbl, eone, 1)
call ecce_print1('two-electron energy', mt_dbl, etwo, 1)
@ -135,14 +134,14 @@ C
endif
if (ga_nodeid() .eq. 0) then
if (util_print('final evals', print_default)) then
call util_print_centered(luout,'Final alpha eigenvalues',
call util_print_centered(6,'Final alpha eigenvalues',
$ 20,.true.)
call output(dbl_mb(k_eval), 1, nprint, 1, 1, nmo, 1, 1)
write(luout,*)
call util_print_centered(luout,'Final beta eigenvalues',
write(6,*)
call util_print_centered(6,'Final beta eigenvalues',
$ 20,.true.)
call output(dbl_mb(k_eval+nbf), 1, nprint, 1, 1, nmo, 1, 1)
call util_flush(luout)
call util_flush(6)
end if
endif
if (util_print('final vectors analysis', print_default)) then
@ -165,10 +164,10 @@ C
endif
if (ga_nodeid() .eq. 0) then
if (util_print('final vectors', print_debug)) then
write(luout,*)
call util_print_centered(luout,'Final MO vectors',40,.true.)
write(luout,*)
call util_flush(luout)
write(6,*)
call util_print_centered(6,'Final MO vectors',40,.true.)
write(6,*)
call util_flush(6)
end if
end if
if (util_print('final vectors', print_debug)) then
@ -241,7 +240,6 @@ C $Id$
#include "cscfps.fh"
#include "util.fh"
#include "cscf.fh"
#include "stdio.fh"
c
c Solve the UHF equations using a hybrid NR/PCG method
c
@ -284,7 +282,7 @@ c
C external uhf_hessv, uhf_hessv_precond
c
if (ga_nodeid().eq.0) call util_flush(luout)
if (ga_nodeid().eq.0) call util_flush(6)
c
c Allocate global arrays. Gradient, search direction
c and work space for the PCG routine.
@ -311,9 +309,9 @@ c
tlastwrite = util_wallsec()
c
if (ga_nodeid().eq.0.and. oprint_parm) then
write(luout,1) gnorm_tol, maxiter, tol2e
if (ouser_changed_conv) write(luout,11) shifts, nr_gswitch
write(luout,111)
write(6,1) gnorm_tol, maxiter, tol2e
if (ouser_changed_conv) write(6,11) shifts, nr_gswitch
write(6,111)
1 format(//,
$ 1x,'----------------------------------------------',/
$ 1x,' Quadratically convergent UHF',//,
@ -330,7 +328,7 @@ c
$ 1x,'NR enabled at maxg :',9x,f10.3)
111 format(
$ 1x,'----------------------------------------------',/)
call util_flush(luout)
call util_flush(6)
end if
c
ododiag = .true.
@ -390,11 +388,11 @@ c go back to top of loop
c
if (oprint_vecs) then
if (ga_nodeid() .eq. 0) then
write(luout,*)
call util_print_centered(luout,
write(6,*)
call util_print_centered(6,
$ 'Intermediate MO vectors',40,.true.)
write(luout,*)
call util_flush(luout)
write(6,*)
call util_flush(6)
end if
call ga_print(g_movecs)
call ga_print(g_movecs(2))
@ -415,7 +413,7 @@ c
c
c End SCF minimisation
c
if (ga_nodeid().eq.0) call util_flush(luout)
if (ga_nodeid().eq.0) call util_flush(6)
c
if (.not.noscf) then ! bypass for noscf
c
@ -444,7 +442,7 @@ c
if (.not. ga_destroy(g_work)) call errquit
$ ('uhf_nr_solve: ga_destroy work', 0, GA_ERR)
c
if (ga_nodeid().eq.0) call util_flush(luout)
if (ga_nodeid().eq.0) call util_flush(6)
call ga_sync()
c
uhf_nr_solve = converged
@ -699,7 +697,6 @@ cc AJL/Begin/SPIN ECPs
external bas_get_ecp_handle
logical ecp_get_high_chan
external ecp_get_high_chan
logical do_x2c
cc AJL/End
c
c ... jochen 05/20: added an option to print contributions to
@ -803,10 +800,10 @@ c
call ga_maxelt(g_b_coul, errmaxb)
if (max(errmaxa,errmaxb).gt.1d-4) then
if (ga_nodeid().eq.0) then
write(luout,77) errmaxa,errmaxb
write(6,77) errmaxa,errmaxb
77 format(' Warning: spatial symmetry breaking in UHF: ',
$ 1p,2d9.2)
call util_flush(luout)
call util_flush(6)
endif
endif
c
@ -940,9 +937,9 @@ c Coulomb, alpha spin MOs
dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1)
& + dbl_mb(k_diag+imo-1)
end do
if (master) write(luout,*) 'V(C) alfa MOs'
if (master) write(6,*) 'V(C) alfa MOs'
do imo=1,nbf
if (master) write (luout,*) imo, dbl_mb(k_eps(1)+imo-1)
if (master) write (6,*) imo, dbl_mb(k_eps(1)+imo-1)
end do
c
c Coulomb, beta spin MOs
@ -963,9 +960,9 @@ c Coulomb, beta spin MOs
dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1)
& + dbl_mb(k_diag+imo-1)
end do
if (master) write(luout,*) 'V(C) beta MOs'
if (master) write(6,*) 'V(C) beta MOs'
do imo=1,nbf
if (master) write (luout,*) imo, dbl_mb(k_eps(2)+imo-1)
if (master) write (6,*) imo, dbl_mb(k_eps(2)+imo-1)
end do
c
c XC, alfa spin MOs
@ -974,9 +971,9 @@ c XC, alfa spin MOs
call two_index_transf(g_a_exch, g_vecs(1), g_vecs(1),
& g_tmp(1), g_tmp(2))
call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
if (master) write(luout,*) 'V(XC) alfa MOs'
if (master) write(6,*) 'V(XC) alfa MOs'
do imo=1,nbf
if (master) write (luout,*) imo, -dbl_mb(k_diag+imo-1)
if (master) write (6,*) imo, -dbl_mb(k_diag+imo-1)
end do
do imo = 1,nbf
dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1)
@ -989,9 +986,9 @@ c XC, beta spin MOs
call two_index_transf(g_b_exch, g_vecs(2), g_vecs(2),
& g_tmp(1), g_tmp(2))
call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
if (master) write(luout,*) 'V(XC) beta MOs'
if (master) write(6,*) 'V(XC) beta MOs'
do imo=1,nbf
if (master) write (luout,*) imo, -dbl_mb(k_diag+imo-1)
if (master) write (6,*) imo, -dbl_mb(k_diag+imo-1)
end do
do imo = 1,nbf
dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1)
@ -1000,9 +997,9 @@ c XC, beta spin MOs
end if ! epsana
c
if (odebug .and. ga_nodeid().eq.0) then
write(luout,*) ' coulomb energies', e_a_coul, e_b_coul
write(luout,*) ' exchang energies', e_a_exch, e_b_exch
call util_flush(luout)
write(6,*) ' coulomb energies', e_a_coul, e_b_coul
write(6,*) ' exchang energies', e_a_exch, e_b_exch
call util_flush(6)
endif
if (odebug) then
call ga_print(g_a_coul)
@ -1057,11 +1054,6 @@ c
endif
call ga_dadd(1.d0,g_a_hcore,1.d0,g_zora_Kinetic(1),g_a_hcore) ! zora kinetic
endif
c == X2C options ==
if (rtdb_get(rtdb,'x2c:on',mt_log,1,do_x2c)) then
if(do_x2c) call
A errquit('X2C available only for DFT ',0,CAPMIS_ERR)
endif
if (epsana) then
c MO energy analysis: print T contribs, but do not yet
@ -1073,9 +1065,9 @@ c T, alfa spin MOs
call two_index_transf(g_a_hcore, g_vecs(1), g_vecs(1),
& g_tmp(1), g_tmp(2))
call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
if (master) write(luout,*) 'T alfa MOs'
if (master) write(6,*) 'T alfa MOs'
do imo=1,nbf
if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1)
if (master) write (6,*) imo, dbl_mb(k_diag+imo-1)
end do
c T, beta spin MOs
call ga_zero(g_tmp(1))
@ -1083,9 +1075,9 @@ c T, beta spin MOs
call two_index_transf(g_a_hcore, g_vecs(2), g_vecs(2),
& g_tmp(1), g_tmp(2))
call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
if (master) write(luout,*) 'T beta MOs'
if (master) write(6,*) 'T beta MOs'
do imo=1,nbf
if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1)
if (master) write (6,*) imo, dbl_mb(k_diag+imo-1)
end do
end if ! epsana
cc If spin polarised ECP, split g_hcore
@ -1111,9 +1103,9 @@ c alfa spin MOs
call two_index_transf(g_a_hcore, g_vecs(1), g_vecs(1),
& g_tmp(1), g_tmp(2))
call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
if (master) write(luout,*) 'T+V(nuc) alfa MOs'
if (master) write(6,*) 'T+V(nuc) alfa MOs'
do imo=1,nbf
if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1)
if (master) write (6,*) imo, dbl_mb(k_diag+imo-1)
dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1)
& + dbl_mb(k_diag+imo-1)
end do
@ -1124,16 +1116,16 @@ c beta spin MOs
call two_index_transf(g_b_hcore, g_vecs(2), g_vecs(2),
& g_tmp(1), g_tmp(2))
call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
if (master) write(luout,*) 'T+V(nuc) beta MOs'
if (master) write(6,*) 'T+V(nuc) beta MOs'
do imo=1,nbf
if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1)
if (master) write (6,*) imo, dbl_mb(k_diag+imo-1)
dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1)
& + dbl_mb(k_diag+imo-1)
end do
if (master) write (luout,'(//1x,a)')
if (master) write (6,'(//1x,a)')
& 'spin MO energies with T + V(nuc) + V(C) + V(XC)'
do imo = 1,nbf
if (master) write (luout,*) imo,
if (master) write (6,*) imo,
& dbl_mb(k_eps(1)+imo-1) , dbl_mb(k_eps(2)+imo-1)
end do
end if ! epsana
@ -1147,7 +1139,7 @@ c check if we are doing dft (e.g. cphf case)
& INPUT_ERR)
if (theory.eq.'hyb') theory = 'dft'
if(theory.ne.'dft') then
if(master) write(luout,*) ' UHF theory ',theory
if(master) write(6,*) ' UHF theory ',theory
call errquit('uhf_energy not compatible with COSMO',0,
C CAPMIS_ERR)
endif
@ -1245,10 +1237,10 @@ c ... jochen: full MO energies, with all additional contributions
call ga_get_diagonal(cuhf_g_falpha,dbl_mb(k_eps(1)))
call ga_get_diagonal(cuhf_g_fbeta,dbl_mb(k_eps(2)))
if (master) write (luout,'(//1x,a)')
if (master) write (6,'(//1x,a)')
& 'spin MO energies with all contributions (COSMO, etc.)'
do imo = 1,nbf
if (master) write (luout,*) imo,
if (master) write (6,*) imo,
& dbl_mb(k_eps(1)+imo-1) , dbl_mb(k_eps(2)+imo-1)
end do
@ -1265,7 +1257,7 @@ c shorter variable names
na = nalpha
nb = nbeta
if (master) write(luout,'(/1x,a/)')
if (master) write(6,'(/1x,a/)')
& 'Some ERIs, Mulliken notation [1 1* | 2 2*]'
c ------------------------------------------------------
@ -1290,13 +1282,13 @@ c Fock 2e matrix from alfa HOMO-1 density
call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1)
1001 format(1x,"[",i3,"a,",i3,"a |",i3,"a,",i3,"a]=",f15.8)
if (master) write(luout,1001) na-1,na-1,na-1,na-1,rtemp
if (master) write(6,1001) na-1,na-1,na-1,na-1,rtemp
call ga_get(f(2), na, na, na, na, rtemp,1)
if (master) write(luout,1001) na-1,na-1,na,na,rtemp
if (master) write(6,1001) na-1,na-1,na,na,rtemp
call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1)
if (master) write(luout,1001) na-1,na-1,na+1,na+1,rtemp
if (master) write(6,1001) na-1,na-1,na+1,na+1,rtemp
call two_index_transf(f(1), g_vecs(2), g_vecs(2),
$ d(2), f(2))
@ -1304,10 +1296,10 @@ c Fock 2e matrix from alfa HOMO-1 density
call ga_sync()
call ga_get(f(2), nb, nb, nb, nb, rtemp,1)
if (master) write(luout,1001) na-1,na-1,nb,nb,rtemp
if (master) write(6,1001) na-1,na-1,nb,nb,rtemp
call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1)
if (master) write(luout,1001) na-1,na-1,nb+1,nb+1,rtemp
if (master) write(6,1001) na-1,na-1,nb+1,nb+1,rtemp
c ------------------------------------------------------
c Fock 2e matrix from alfa HOMO density
@ -1330,13 +1322,13 @@ c Fock 2e matrix from alfa HOMO density
call ga_sync()
call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1)
if (master) write(luout,1001) na,na,na-1,na-1,rtemp
if (master) write(6,1001) na,na,na-1,na-1,rtemp
call ga_get(f(2), na, na, na, na, rtemp,1)
if (master) write(luout,1001) na,na,na,na,rtemp
if (master) write(6,1001) na,na,na,na,rtemp
call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1)
if (master) write(luout,1001) na,na,na+1,na+1,rtemp
if (master) write(6,1001) na,na,na+1,na+1,rtemp
call two_index_transf(f(1), g_vecs(2), g_vecs(2),
$ d(2), f(2))
@ -1344,10 +1336,10 @@ c Fock 2e matrix from alfa HOMO density
call ga_sync()
call ga_get(f(2), nb, nb, nb, nb, rtemp,1)
if (master) write(luout,1001) na,na,nb,nb,rtemp
if (master) write(6,1001) na,na,nb,nb,rtemp
call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1)
if (master) write(luout,1001) na,na,nb+1,nb+1,rtemp
if (master) write(6,1001) na,na,nb+1,nb+1,rtemp
c ------------------------------------------------------
@ -1371,13 +1363,13 @@ c Fock 2e matrix from alfa LUMO density
call ga_sync()
call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1)
if (master) write(luout,1001) na+1,na+1,na-1,na-1,rtemp
if (master) write(6,1001) na+1,na+1,na-1,na-1,rtemp
call ga_get(f(2), na, na, na, na, rtemp,1)
if (master) write(luout,1001) na+1,na+1,na,na,rtemp
if (master) write(6,1001) na+1,na+1,na,na,rtemp
call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1)
if (master) write(luout,1001) na+1,na+1,na+1,na+1,rtemp
if (master) write(6,1001) na+1,na+1,na+1,na+1,rtemp
call two_index_transf(f(1), g_vecs(2), g_vecs(2),
$ d(2), f(2))
@ -1385,10 +1377,10 @@ c Fock 2e matrix from alfa LUMO density
call ga_sync()
call ga_get(f(2), nb, nb, nb, nb, rtemp,1)
if (master) write(luout,1001) na+1,na+1,nb,nb,rtemp
if (master) write(6,1001) na+1,na+1,nb,nb,rtemp
call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1)
if (master) write(luout,1001) na+1,na+1,nb+1,nb+1,rtemp
if (master) write(6,1001) na+1,na+1,nb+1,nb+1,rtemp
c ------------------------------------------------------
@ -1418,11 +1410,11 @@ c Fock 2e matrix from SYMMETRIZED alfa HOMO-HOMO-1 product
rtemp = zero
call ga_get(f(2), na-1, na-1, na, na, rtemp,1)
if (master) write(luout,1001) na,na-1,na,na-1,rtemp
if (master) write(6,1001) na,na-1,na,na-1,rtemp
rtemp = zero
call ga_get(f(2), na, na, na-1, na-1, rtemp,1)
if (master) write(luout,1001) na-1,na,na-1,na,rtemp
if (master) write(6,1001) na-1,na,na-1,na,rtemp
c ------------------------------------------------------
@ -1450,11 +1442,11 @@ c Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO-1 product
rtemp = zero
call ga_get(f(2), na-1, na-1, na+1, na+1, rtemp,1)
if (master) write(luout,1001) na+1,na-1,na+1,na-1,rtemp
if (master) write(6,1001) na+1,na-1,na+1,na-1,rtemp
rtemp = zero
call ga_get(f(2), na+1, na+1, na-1, na-1, rtemp,1)
if (master) write(luout,1001) na-1,na+1,na-1,na+1,rtemp
if (master) write(6,1001) na-1,na+1,na-1,na+1,rtemp
c ------------------------------------------------------
c Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO product
@ -1483,11 +1475,11 @@ c Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO product
rtemp = zero
call ga_get(f(2), na, na, na+1, na+1, rtemp,1)
if (master) write(luout,1001) na+1,na,na+1,na,rtemp
if (master) write(6,1001) na+1,na,na+1,na,rtemp
rtemp = zero
call ga_get(f(2), na+1, na+1, na, na, rtemp,1)
if (master) write(luout,1001) na,na+1,na,na+1,rtemp
if (master) write(6,1001) na,na+1,na,na+1,rtemp
c ------------------------------------------------------
@ -1517,11 +1509,11 @@ c Fock 2e matrix from SYMMETRIZED beta LUMO-HOMO product
rtemp = zero
call ga_get(f(2), nb, nb, nb+1, nb+1, rtemp,1)
if (master) write(luout,1001) nb+1,nb,nb+1,nb,rtemp
if (master) write(6,1001) nb+1,nb,nb+1,nb,rtemp
rtemp = zero
call ga_get(f(2), nb+1, nb+1, nb, nb, rtemp,1)
if (master) write(luout,1001) nb,nb+1,nb,nb+1,rtemp
if (master) write(6,1001) nb,nb+1,nb,nb+1,rtemp
c ------------------------------------------------------
@ -1621,7 +1613,7 @@ c DIM energy term
end if
c
if (odebug .and. ga_nodeid().eq.0) then
write(luout,*) ' eone, etwo, enrep, energy ',
write(6,*) ' eone, etwo, enrep, energy ',
$ eone, etwo, enrep, energy
endif
c
@ -1668,7 +1660,6 @@ c
#include "util.fh"
#include "mafdecls.fh"
#include "rtdb.fh"
#include "stdio.fh"
integer rtdb
integer g_grad
integer g_work
@ -1741,10 +1732,10 @@ c
if (lshift .lt. min_shift) then
lshift = min_shift + 2.0d0
if (ga_nodeid().eq.0 .and. oprint_conv) then
write(luout,3131) lshift
write(6,3131) lshift
3131 format(' Setting level-shift to ', f6.2,
$ ' to force positive preconditioner')
call util_flush(luout)
call util_flush(6)
end if
end if
c
@ -1775,9 +1766,9 @@ c
odisable_nr = .true.
maxiter = maxiter + 10
if (ga_nodeid() .eq. 0 .and. oprint_conv) then
write(luout,22) maxiter
write(6,22) maxiter
22 format(/' Disabled NR: increased maxiter to ',i3/)
call util_flush(luout)
call util_flush(6)
endif
goto 30
else
@ -1789,9 +1780,9 @@ c
endif
endif
if (ga_nodeid() .eq. 0 .and. oprint_conv) then
write(luout,2) lshift
write(6,2) lshift
2 format(' Increased level shift to ', f8.2)
call util_flush(luout)
call util_flush(6)
endif
goto 20
endif
@ -1954,7 +1945,6 @@ C$Id$
#include "cscfps.fh"
#include "cscf.fh"
#include "cuhf.fh"
#include "stdio.fh"
logical oaufbau
logical oprint
c
@ -2048,18 +2038,18 @@ c
end do
c
if (oprint .and. ga_nodeid().eq.0) then
write(luout,*)
write(luout,*)
call util_print_centered(luout, 'Alpha-spin eigenvalues',
write(6,*)
write(6,*)
call util_print_centered(6, 'Alpha-spin eigenvalues',
$ 20, .true.)
call output(dbl_mb(k_eval), 1, min(nalpha+5,nmo),
$ 1, 1, nmo, 1, 1)
write(luout,*)
call util_print_centered(luout, 'Beta-spin eigenvalues',
write(6,*)
call util_print_centered(6, 'Beta-spin eigenvalues',
$ 20, .true.)
call output(dbl_mb(k_eval+nbf), 1, min(nalpha+5,nmo),
$ 1, 1, nmo, 1, 1)
call util_flush(luout)
call util_flush(6)
end if
c
if (.not. ga_destroy(g_u))
@ -2134,7 +2124,6 @@ c
#include "rtdb.fh"
#include "mafdecls.fh"
#include "bas.fh"
#include "stdio.fh"
integer rtdb
c
c Analyze the UHF wavefunction. Optionally print the mulliken
@ -2189,31 +2178,31 @@ c
c
if (oprintmulliken) then
if (ga_nodeid() .eq. 0) then
write(luout,*)
call util_print_centered(luout,
write(6,*)
call util_print_centered(6,
$ 'Mulliken analysis of the total density', 20,.true.)
endif
call mull_pop(geom, basis, g_dens, g_over, 'total')
c
if (ga_nodeid() .eq. 0) then
write(luout,*)
call util_print_centered(luout,
write(6,*)
call util_print_centered(6,
$ 'Mulliken analysis of the alpha density', 20,.true.)
endif
call mull_pop(geom, basis, g_adens, g_over, 'alpha')
c
if (nbeta .gt. 0) then
if (ga_nodeid() .eq. 0) then
write(luout,*)
call util_print_centered(luout,
write(6,*)
call util_print_centered(6,
$ 'Mulliken analysis of the beta density',
$ 20,.true.)
endif
call mull_pop(geom, basis, g_bdens, g_over, 'beta')
c
if (ga_nodeid() .eq. 0) then
write(luout,*)
call util_print_centered(luout,
write(6,*)
call util_print_centered(6,
$ 'Mulliken analysis of the spin density',
$ 20,.true.)
endif
@ -2246,14 +2235,14 @@ c
enddo
c
if (oprintmultipole .and. ga_nodeid().eq.0) then
write(luout,*)
call util_print_centered(luout,
write(6,*)
call util_print_centered(6,
$ 'Multipole analysis of the density wrt the origin',
$ 30, .true.)
write(luout,*)
write(luout,*) ' L x y z total alpha',
write(6,*)
write(6,*) ' L x y z total alpha',
$ ' beta nuclear'
write(luout,*) ' - - - - ----- -----',
write(6,*) ' - - - - ----- -----',
$ ' ---- -------'
ind = 0
do ltotal = 0, lmax
@ -2261,13 +2250,13 @@ c
do l = ltotal-k, 0, -1
m = ltotal - k - l
ind = ind + 1
write(luout,12) ltotal, k, l, m, totalmoments(ind),
write(6,12) ltotal, k, l, m, totalmoments(ind),
$ alphamoments(ind), betamoments(ind),
$ nuclmoments(ind)
12 format(4x,i2,2x,3i2,4f14.6)
enddo
enddo
write(luout,*)
write(6,*)
enddo
endif
c

56
src/ddscf/vectors.F
View file

@ -55,7 +55,7 @@ c
read(unitno, err=1001, end=2001) nsets
read(unitno, err=1001, end=2001) nbf
if (nsets .gt. ldnmo) then
write(luout,*) ' movecs_read_header: ldnmo too small ',
write(6,*) ' movecs_read_header: ldnmo too small ',
$ nsets, ldnmo
close(unitno, err=1002)
goto 10
@ -80,28 +80,28 @@ c
c
return
c
1000 write(luout,*) ' movecs_read_header: failed to open ',
1000 write(6,*) ' movecs_read_header: failed to open ',
$ filename(1:inp_strlen(filename)),
A ' IERR = ', ioserr
call util_flush(luout)
ok = 0
goto 10
c
1001 write(luout,*) ' movecs_read_header: failing reading from ',
1001 write(6,*) ' movecs_read_header: failing reading from ',
$ filename(1:inp_strlen(filename))
call util_flush(luout)
ok = 0
close(unitno, err=1002)
goto 10
c
2001 write(luout,*) ' movecs_read_header:eof: failing reading from '
2001 write(6,*) ' movecs_read_header:eof: failing reading from '
& , filename(1:inp_strlen(filename))
call util_flush(luout)
ok = 0
close(unitno, err=1002)
goto 10
c
1002 write(luout,*) ' movecs_read_header: failed to close',
1002 write(6,*) ' movecs_read_header: failed to close',
$ filename(1:inp_strlen(filename))
call util_flush(luout)
ok = 0
@ -199,27 +199,27 @@ c
movecs_read = ok .eq. 1
if (ga_nodeid() .eq. 0 .and. movecs_read .and.
$ util_print('vectors i/o', print_high)) then
write(luout,22) filename(1:inp_strlen(filename))
write(6,22) filename(1:inp_strlen(filename))
22 format(/' Read molecular orbitals from ',a/)
call util_flush(luout)
endif
if (oscfps) call pstat_off(ps_vecio)
return
c
1000 write(luout,*) ' movecs_read: failed to open ',
1000 write(6,*) ' movecs_read: failed to open ',
$ filename(1:inp_strlen(filename))
call util_flush(luout)
ok = 0
goto 10
c
1001 write(luout,*) ' movecs_read: failing reading from ',
1001 write(6,*) ' movecs_read: failing reading from ',
$ filename(1:inp_strlen(filename))
call util_flush(luout)
ok = 0
close(unitno,err=1002)
goto 10
c
1002 write(luout,*) ' movecs_read: failed to close',
1002 write(6,*) ' movecs_read: failed to close',
$ filename(1:inp_strlen(filename))
call util_flush(luout)
ok = 0
@ -409,7 +409,7 @@ c get nuclear repulsion energy
c
if (ga_nodeid() .eq. 0) then
if (nsets .gt. 2) then
write(luout,*) ' movecs_write: nsets > 2 ', nsets
write(6,*) ' movecs_write: nsets > 2 ', nsets
goto 10
endif
open(unitno, status='unknown', form='unformatted',
@ -470,7 +470,7 @@ c
movecs_write = ok .eq. 1
if (ga_nodeid() .eq. 0 .and.
$ util_print('vectors i/o', print_high)) then
write(luout,22) filename(1:inp_strlen(filename))
write(6,22) filename(1:inp_strlen(filename))
22 format(/' Wrote molecular orbitals to ',a/)
call util_flush(luout)
endif
@ -478,20 +478,20 @@ c
if (oscfps) call pstat_off(ps_vecio)
return
c
1000 write(luout,*) ' movecs_write: failed to open ',
1000 write(6,*) ' movecs_write: failed to open ',
$ filename(1:inp_strlen(filename))
call util_flush(luout)
ok = 0
goto 10
c
1001 write(luout,*) ' movecs_write: failing writing to ',
1001 write(6,*) ' movecs_write: failing writing to ',
$ filename(1:inp_strlen(filename))
call util_flush(luout)
ok = 0
close(unitno,err=1002)
goto 10
c
1002 write(luout,*) ' movecs_write: failed to close',
1002 write(6,*) ' movecs_write: failed to close',
$ filename(1:inp_strlen(filename))
call util_flush(luout)
ok = 0
@ -574,7 +574,7 @@ c
call ga_sync()
call ga_inquire(g_vecs, type, dim1, dim2)
if (ga_nodeid() .eq. 0) then
if (oprint) write(luout,*)
if (oprint) write(6,*)
if (.not. ma_push_get(mt_dbl, dim1, 'swap', l_veci, k_veci))
$ call errquit('movecs_swap: no scratch space', dim1,
& MA_ERR)
@ -584,7 +584,7 @@ c
do pair = 1, nelem, 2
i = int_mb(index+pair-1)
j = int_mb(index+pair )
if (oprint) write(luout,1) text(1:inp_strlen(text)), i, j
if (oprint) write(6,1) text(1:inp_strlen(text)), i, j
1 format(' Swapping ',a,' orbitals ', 2i5)
if (i.lt.0 .or. i.gt.dim2) call errquit
$ ('movecs_swap: invalid vector ', i, INPUT_ERR)
@ -1064,13 +1064,13 @@ c
endif
goto 10
c
1000 write(luout,*) ' file_read_ga_info: failed to open ',
1000 write(6,*) ' file_read_ga_info: failed to open ',
$ fname(1:inp_strlen(fname))
call util_flush(luout)
ok = 0
goto 10
c
1001 write(luout,*) ' file_read_ga_info: failing reading from ',
1001 write(6,*) ' file_read_ga_info: failing reading from ',
$ fname(1:inp_strlen(fname))
call util_flush(luout)
ok = 0
@ -1086,7 +1086,7 @@ c
endif
goto 10
c
1002 write(luout,*) ' file_read_ga_info: failed to close',
1002 write(6,*) ' file_read_ga_info: failed to close',
$ fname(1:inp_strlen(fname))
call util_flush(luout)
ok = 0
@ -1213,19 +1213,19 @@ c
file_write_ga_patch = ok .eq. 1
if (ga_nodeid() .eq. 0 .and.
$ util_print('vectors i/o', print_high)) then
write(luout,22) gtitle(1:len1), fname(1:inp_strlen(fname))
write(6,22) gtitle(1:len1), fname(1:inp_strlen(fname))
22 format(/' Wrote ',a,' to ',a/)
call util_flush(luout)
endif
return
c
1000 write(luout,*) ' file_write_ga: failed to open ',
1000 write(6,*) ' file_write_ga: failed to open ',
$ fname(1:inp_strlen(fname))
call util_flush(luout)
ok = 0
goto 10
c
1001 write(luout,*) ' file_write_ga: failing writing to ',
1001 write(6,*) ' file_write_ga: failing writing to ',
$ fname(1:inp_strlen(fname))
call util_flush(luout)
ok = 0
@ -1241,7 +1241,7 @@ c
endif
goto 10
c
1002 write(luout,*) ' file_write_ga: failed to close',
1002 write(6,*) ' file_write_ga: failed to close',
$ fname(1:inp_strlen(fname))
call util_flush(luout)
ok = 0
@ -1360,19 +1360,19 @@ c
file_read_ga_patch = ok .eq. 1
if (ga_nodeid() .eq. 0 .and.
$ util_print('vectors i/o', print_high)) then
write(luout,22) gtitle(1:len1), fname(1:inp_strlen(fname))
write(6,22) gtitle(1:len1), fname(1:inp_strlen(fname))
22 format(/' Read ',a,' from ',a/)
call util_flush(luout)
endif
return
c
1000 write(luout,*) ' file_read_ga: failed to open ',
1000 write(6,*) ' file_read_ga: failed to open ',
$ fname(1:inp_strlen(fname))
call util_flush(luout)
ok = 0
goto 10
c
1001 write(luout,*) ' file_read_ga: failing reading from ',
1001 write(6,*) ' file_read_ga: failing reading from ',
$ fname(1:inp_strlen(fname))
call util_flush(luout)
ok = 0
@ -1388,13 +1388,13 @@ c
endif
goto 10
c
1002 write(luout,*) ' file_read_ga: failed to close',
1002 write(6,*) ' file_read_ga: failed to close',
$ fname(1:inp_strlen(fname))
call util_flush(luout)
ok = 0
goto 10
c
2000 write(luout,*) ' file_read_ga: GA and file ',
2000 write(6,*) ' file_read_ga: GA and file ',
$ 'contents mismatch dimensions',
$ nrow, ncol, grow, gcol
call util_flush(luout)

5
src/ddscf/vectors_inp.F
View file

@ -5,7 +5,6 @@ C $Id$
#include "inp.fh"
#include "rtdb.fh"
#include "mafdecls.fh"
#include "stdio.fh"
integer rtdb
character*(*) module
c
@ -253,13 +252,13 @@ c
c
return
c
10000 write(luout,10001)
10000 write(6,10001)
10001 format(/' vectors [[input] filename|atomic|hcore] '
$ /' [output filename] [lock]'
$ /' [swap [alpha|beta] pair_list]'
$ /' [reorder pair_list]'
$ /' [rotate geometry filename]'/)
call util_flush(luout)
call util_flush(6)
call errquit('vectors_input: invalid format', 0, INPUT_ERR)
c
end

2
src/driver/coptopt.fh
View file

@ -73,7 +73,7 @@ c
$ ostress2, ! include lattice gradients
$ ocheckgrad, ! verify the gradient
$ diagonal_hessian, ! tells the code to use a diagonal hessian
$ ofast_diag , ! use _dsyev_ instead of jacobi eigensolver
$ ofast_diag , ! use dsyev instead of jacobi eigensolver
$ oactive(max_cent) ! active atom flags
c
character*8

7
src/fft/pfft1.0/pfft/wrkspc2.F
View file

@ -56,14 +56,17 @@ c
integer nelebk
INTEGER NAPROC, ME, N1MAX, N2MAX, I
INTEGER LSTCNT
integer max
INTEGER MXNPRC, MXMYND
integer m2, mmax,nmax, iii, nele
intrinsic max
c
EXTERNAL LSTCNT
EXTERNAL MXNPRC, MXMYND
INTEGER MXNPRC, MXMYND
*-----------------------------------------------------------------------
c
NAPROC = MXNPRC()
ME = MXMYND()
INFO = 0
c
c computes the large number of panels that is stored on map1(1:n3) and

7
src/fft/pfftwrap/iessl.F
View file

@ -7,13 +7,12 @@ c************************************************************************
#include "errquit.fh"
INTEGER icontext
integer nprow, npcol, myrow, mycol
#include "nwfft3d.fh"
integer nproc, me
integer nnodes, nodeid, nproc, me
integer icontext1, icontext2
common /xparms/nprow,npcol,myrow,mycol
me = util_mpicommrank()
nproc = util_mpicommsize()
nproc = nnodes()
me = nodeid()
nprow = 1
npcol = nproc
c obtain system default and map to a row

13
src/fft/pfftwrap/nwfft3d.F
View file

@ -68,9 +68,8 @@ c *** local variables
c integer isize
c parameter (isize=128*128*128)
c integer iwork(isize)
c double precision work(isize)
#include "nwfft3d.fh"
integer me,nproc
c double precision work(isize)
integer nodeid,nnodes,me,nproc
#ifdef ESSLFFT
data iESSL /0/
save iESSL
@ -83,12 +82,8 @@ c double precision work(isize)
data computedMap /0/
save computedMap
*
me = util_mpicommrank()
nproc = util_mpicommsize()
if(nproc.eq.0) then
write(0,*) ' error me nproc ',me,nproc
call errquit(" error ",0,0)
endif
me = nodeid()
nproc = nnodes()
isign=idir
if(isign.lt.-1) isign=-1

3
src/fft/pfftwrap/nwfft3d.fh
View file

@ -1,3 +0,0 @@
integer util_mpicommsize,util_mpicommrank
external util_mpicommsize,util_mpicommrank

4
src/gwmol/gw_cdgw_graph.F
View file

@ -127,7 +127,7 @@
rms3(:) = 1d100
!fixed contribution
const = Eold(llmo+iqp-1,isp) + Sigma_X - SigmaOld
const = Eref(llmo+iqp-1,isp) + Sigma_X - SigmaOld
! we only need a guess
do iter=1,8
@ -275,7 +275,7 @@
! Finish up building the residual
resmat(ipoints,iqp) = resmat(ipoints,iqp) +
$ Eold(llmo+iqp-1,isp) + sigmax(llmo+iqp-1,isp) -
$ Eref(llmo+iqp-1,isp) + sigmax(llmo+iqp-1,isp) -
$ sigma(llmo+iqp-1,isp)
! If residual is small, solution has been found

3
src/gwmol/gw_cdgw_newton.F
View file

@ -121,8 +121,7 @@
call ga_zero(pars%g_sols)
bracket = .false.
rms6 = 1d100
c const = Eref(llmo+iqp-1,isp) + Sigma_X - sigmaold
const = Eold(llmo+iqp-1,isp) + Sigma_X - sigmaold
const = Eref(llmo+iqp-1,isp) + Sigma_X - sigmaold
lower = -1d100
upper = 1d100
c

2
src/libext/elpa/GNUmakefile
View file

@ -23,7 +23,7 @@ LIB_TARGETS += elpa
include ../../config/makelib.h
clean:
@rm -rf elpa* ../lib/lib*elpa* ../include/elpa* ../lib/pkgconfig/elpa.pc
@rm -rf elpa* ../lib/lib*elpa* ../include/elpa*

127
src/libext/elpa/build_elpa.sh
View file

@ -1,28 +1,31 @@
#!/usr/bin/env bash
dump_build_env(){
echo %%%%%%% debug make failures
env|grep -i pkg
echo %%%%%%% debug make failures
grep install- Makefile |grep -v uni ||true
echo %%%%%%% debug make failures
grep -dskip PKG *
echo %%%%%%% debug make failures
grep pkg Makefile ||true
echo %%%%%%% debug make failures
cat Makefile || true
echo %%%%%%% debug make failures
cat config.log || true
echo %%%%%%% debug make failures
}
#set -v
arch=`uname -m`
source ../libext_utils/getfiles_utils.sh
get_elpa
if [ $? -ne 0 ]; then echo "elpa download failed" ; exit 1 ; fi
# version set in ../libext_utils/getfiles_utils.sh
#SHORTVERSION=2021.11.001
SHORTVERSION=2025.01.002
#VERSION=new_release_${SHORTVERSION}
VERSION=${SHORTVERSION}
echo mpif90 is `which mpif90`
tar xzf elpa-*.tar.gz && rm elpa-*.tar.gz
ln -sf elpa-* elpa
if [ -f elpa-${VERSION}.tar.gz ]; then
echo "using existing" elpa-${VERSION}.tar.gz
else
rm -rf elpa*
# echo curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
# curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
# echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
# curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
echo curl -LJO https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz
tries=1 ; until [ "$tries" -ge 6 ] ; do
if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi
curl -LJO https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz
# check tar.gz integrity
echo check tar.gz integrity
gzip -t elpa-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then echo "download successful"; break ; fi
tries=$((tries+1)) ; done
fi
tar xzf elpa-${VERSION}.tar.gz
ln -sf elpa-${VERSION} elpa
cd elpa
rm -f check_thread_affinity.patch
wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch
@ -37,6 +40,8 @@ UNAME_S=$(uname -s)
if [[ ${UNAME_S} == Linux ]]; then
export ARFLAGS=rU
fi
MYCFLAGS+=" -Wno-error=implicit-function-declaration "
MYCFLAGS+=" -Wno-error=format "
if [[ ${UNAME_S} == Darwin ]]; then
MYLINK+=" -Wl,-no_compact_unwind"
if [[ -z "$HOMEBREW_PREFIX" ]]; then
@ -73,12 +78,6 @@ else
# CFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
fi
fi
GOTNVC=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __NVCOMPILER\ |cut -d " " -f 3)
echo GOTNVC $GOTNVC
if [[ ${GOTNVC} != 1 ]]; then
MYCFLAGS+=" -Wno-error=implicit-function-declaration "
MYCFLAGS+=" -Wno-error=format "
fi
if [[ -z "${FC}" ]]; then
if [[ ! -z ${PE_ENV} ]]; then
FC=ftn
@ -189,7 +188,7 @@ fi
echo I_MPI_F90 is "$I_MPI_F90"
if [[ -z "${FORCETARGET}" ]]; then
FORCETARGET="--enable-generic-kernels -disable-sse-kernels -disable-sse-assembly-kernels --disable-avx-kernels --disable-avx2-kernels --disable-avx512-kernels "
FORCETARGET="-disable-sse -disable-sse-assembly --disable-avx --disable-avx2 --disable-avx512 "
fi #FORCETARGET
if [[ ${CC} == icx ]] ; then
MYCFLAGS+=" -xhost "
@ -218,7 +217,7 @@ fi
if [[ ${CC} == ifort ]] ; then
MYFCFLAGS+=" -O3 -xhost "
elif [[ ${FC} == nvfortran ]] || [[ ${PE_ENV} == NVIDIA ]] ; then
MYFCFLAGS+=" -tp native"
MYCFLAGS+=" -tp native"
elif [[ ${FC_EXTRA} == gfortran ]] ; then
MYFCFLAGS+=" -O3 -g -mtune=native -march=native "
# MYFCFLAGS+=" -Wno-lto-type-mismatch "
@ -226,16 +225,16 @@ elif [[ ${FC_EXTRA} == gfortran ]] ; then
fi
if [[ "${GOTAVX}" == "Y" ]]; then
echo "using AVX instructions"
FORCETARGET=" --disable-sse-assembly-kernels --enable-avx-kernels --disable-avx2-kernels --disable-avx512-kernels "
FORCETARGET=" --disable-sse-assembly --enable-avx --disable-avx2 --disable-avx512 "
fi
if [[ "${GOTAVX2}" == "Y" ]]; then
echo "using AVX2 instructions"
FORCETARGET=" --enable-sse-assembly-kernels --enable-avx-kernels --enable-avx2-kernels --disable-avx512-kernels "
FORCETARGET=" --enable-sse-assembly --enable-avx --enable-avx2 --disable-avx512 "
# CFLAGS+=" -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -maes -mavx -mfma -mavx2 "
fi
if [[ "${GOTAVX512}" == "Y" ]]; then
echo "using AVX512 instructions"
FORCETARGET=" --disable-sse-assembly-kernels --enable-avx-kernels --enable-avx2-kernels --enable-avx512-kernels "
FORCETARGET=" --disable-sse-assembly --enable-avx --enable-avx2 --enable-avx512 "
fi
fi #USE_HWOPT
if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
@ -263,45 +262,6 @@ fi
if [[ ! -z "${BLASOPT}" ]]; then
MYLINK+=" ${BLASOPT} "
fi
if [[ ! -z "${USE_OPENMP}" ]]; then
export OMPFLAGS="--enable-openmp"
if [ -f ${HOMEBREW_PREFIX}/opt/libomp/lib/libomp.a ]
then
MYFCFLAGS+="-I${HOMEBREW_PREFIX}/opt/libomp/include"
MYCFLAGS+="-I${HOMEBREW_PREFIX}/opt/libomp/include"
MYLINK+=" -L${HOMEBREW_PREFIX}/opt/libomp/lib -lomp"
fi
fi
if [[ ! -z "${ELPA_NVIDIA}" ]]; then
# check if we have nvcc in the PATH
if ! [ -x "$(command -v nvcc)" ]; then
echo
echo nvcc not found
echo nvcc is required for building Elpa with Nvidia GPUs
echo
exit 1
fi
GPUFLAGS=--enable-nvidia-gpu-kernels
if [[ ! -z "${GPU_ARCH}" ]]; then
export NVCC_APPEND_FLAGS=-arch=${GPU_ARCH}
GPUFLAGS+=" --with-NVIDIA-GPU-compute-capability=${GPU_ARCH} "
# if [[ "${GPU_ARCH}" == sm_80 ]]; then
# GPUFLAGS+=" --enable-nvidia-sm80-gpu-kernels "
# fi
fi
# GPUFLAGS+=" --with-default-real-kernel=nvidia_gpu "
if [[ ! -z "${CUDA_ROOT}" ]]; then
GPUFLAGS+=" --with-cuda-path=${CUDA_ROOT} "
else
echo " "
echo "Please specify location of CUDA installation"
echo "by setting the env. variable CUDA_ROOT"
echo " "
exit 1
fi
MYLDFLAGS+=-lstdc++
fi
echo MYFCFLAGS is $MYFCFLAGS
echo MYCFLAGS is $MYCFLAGS
echo 64ints is $sixty4_int
@ -313,21 +273,17 @@ export LIBS="${MYLINK}"
export FC=$MPIF90
export CC=$MPICC
echo FC is $MPIF90 CC is $MPICC CXX is $MPICXX
set -x
FC=$MPIF90 CC=$MPICC CXX=$MPICXX ../configure \
$sixty4_int \
CFLAGS="$MYCFLAGS" \
FCFLAGS="$MYFCFLAGS" \
LDFLAGS="$MYLDFLAGS" \
--enable-option-checking=fatal \
--disable-openmp \
--disable-dependency-tracking \
--disable-shared --enable-static \
--disable-c-tests \
--disable-detect-mpi-launcher \
${FORCETARGET} \
${GPUFLAGS} \
${OMPFLAGS} \
--prefix=${NWCHEM_TOP}/src/libext || { echo config libs failure; dump_build_env ; exit 1; }
--prefix=${NWCHEM_TOP}/src/libext
unset FORCETARGET
unset LIBS
unset FCFLAGS
@ -337,11 +293,7 @@ unset SCALAPACK_LDFLAGS
echo mpif90 is `which mpif90`
echo MPIF90 is "$MPIF90"
if [[ "$USE_MANUALCPP" == 1 ]]; then echo @@@@ MANUALCPP @@@; fi
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-libLTLIBRARIES -j4 || { echo make libs failure; dump_build_env ; exit 1; }
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_elpa_includeHEADERS || { echo make headers1 failure; dump_build_env ; exit 1; }
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_nodist_elpa_includeHEADERS || { echo make headers2 failure; dump_build_env ; exit 1; }
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-pkgconfigDATA || { echo make installpkg failure; dump_build_env ; exit 1; }
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-binPROGRAMS || { echo make instalbins failure; dump_build_env ; exit 1; }
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j4
if [[ "$?" != "0" ]]; then
echo " "
echo "Elpa compilation failed"
@ -350,12 +302,7 @@ if [[ "$?" != "0" ]]; then
cat config.log
exit 1
fi
# make V=0 install
make V=0 install
if [[ ! -z "${USE_OPENMP}" ]]; then
ompsuffix="_openmp"
fi
cp ${NWCHEM_TOP}/src/libext/lib/libelpa${ompsuffix}.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
${NWCHEM_TOP}/src/libext/bin/elpa2_print_kernels${ompsuffix}
cp -r ${NWCHEM_TOP}/src/libext/include/elpa${ompsuffix}-* ${NWCHEM_TOP}/src/libext/include/elpa
mkdir -p ${NWCHEM_TOP}/src/libext/lib/pkgconfig
cp ${NWCHEM_TOP}/src/libext/lib/libelpa.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
cp -r ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION} ${NWCHEM_TOP}/src/libext/include/elpa

12
src/libext/libext_utils/cmake.sh
View file

@ -1,11 +1,7 @@
export CMAKE_VERSION_REQUIRED=3.26.0
CMAKE_VER_REQ_MAJ=$(echo ${CMAKE_VERSION_REQUIRED}|cut -d . -f 1)
CMAKE_VER_REQ_MIN=$(echo ${CMAKE_VERSION_REQUIRED}|cut -d . -f 2)
get_cmake_release(){
UNAME_S=$(uname -s)
CPU=$(uname -m)
CMAKE_VER=${CMAKE_VERSION_REQUIRED}
CMAKE_VER=3.26.0
orgdir=`pwd`
cmake_instdir=$1
echo "Parameter #1 is $1"
@ -51,15 +47,13 @@ get_cmake_release(){
}
get_cmake_master(){
CMAKE_COMMIT=v3.26.6
CMAKE_COMMIT=09dd52c9d2684e933a3e013abc4f6848cb1befbf
if [[ -f "cmake-$CMAKE_COMMIT.zip" ]]; then
echo "using existing" "cmake-$CMAKE_COMMIT.zip" >> /tmp/cmake.log
else
curl -L https://github.com/Kitware/CMake/archive/refs/tags/$CMAKE_COMMIT.zip -o cmake-$CMAKE_COMMIT.zip
curl -L https://gitlab.kitware.com/cmake/cmake/-/archive/$CMAKE_COMMIT.zip -o cmake-$CMAKE_COMMIT.zip
fi
rm -rf CMake*
unzip -n -q cmake-$CMAKE_COMMIT.zip
ln -sf CMake* cmake-$CMAKE_COMMIT
mkdir -p cmake-$CMAKE_COMMIT/build
cd cmake-$CMAKE_COMMIT/build
if [[ -x "$(command -v cmake)" ]]; then

95
src/libext/libext_utils/getfiles_utils.sh
View file

@ -1,95 +0,0 @@
get_elpa(){
if [[ $# -eq 0 ]] ; then
elpa_shortv=2025.06.002
else
elpa_shortv=$1
fi
echo "Parameter #1 is $1"
# VERSION=new_release_${elpa_shortv}
VERSION=${elpa_shortv}
echo ELPA VERSION is $VERSION
if [ -f elpa-${VERSION}.tar.gz ]; then
echo "using existing" elpa-${VERSION}.tar.gz
return 0
else
rm -rf elpa*
ELPA_URL=("https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz" \
"https://web.archive.org/web/20260214233634/https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2025.06.002/elpa-new_release_2025.06.002.tar.gz")
for url in "${ELPA_URL[@]}"
do
echo using $url
tries=1
until [ "$tries" -ge 3 ]
do
if [ "$tries" -gt 1 ]; then echo sleeping for 9s ;sleep 9; echo attempt no. $tries ; fi
curl -L --progress-bar $url -o elpa-${VERSION}.tar.gz
#echo checking gz integrity
if [ -f elpa-${VERSION}.tar.gz ]; then
gzip -t elpa-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then break ; fi
fi
tries=$((tries+1))
done
gzip -t elpa-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then return 0 ; fi
done
fi
return 1
}
get_scalapack(){
if [[ $# -eq 0 ]] ; then
# version=2.1.0
COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571
#COMMIT=bd1768b91262b4cdc7dd5f87b373b9b18eda4636
#COMMIT=b935167ca4d244735abc04a3cd4f6d56699702a0
else
COMMIT=$1
fi
echo "Parameter #1 is $1"
echo Scalapack commit is $COMMIT
rm -rf scalapack
if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then
echo "using existing" "scalapack-$COMMIT.tar.gz"
else
echo "downloading" "scalapack-$COMMIT.tar.gz"
rm -f scalapack-$COMMIT.tar.gz
tries=1
until [ "$tries" -ge 6 ]
do
if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi
curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz
# check tar.gz integrity
gzip -t scalapack-$COMMIT.tar.gz >& /dev/null
if [ $? -eq 0 ]; then return 0 ; fi
tries=$((tries+1)) ; done
fi
return 1
}
get_openblas()
{
if [[ $# -eq 0 ]] ; then
VERSION=0.3.29
else
VERSION=$1
fi
echo "Parameter #1 is $1"
echo OpenBLAS VERSION is $VERSION
if [ -f OpenBLAS-${VERSION}.tar.gz ]; then
echo "using existing" OpenBLAS-${VERSION}.tar.gz
else
rm -rf OpenBLAS* openblas*
tries=1
until [ "$tries" -ge 6 ]
do
if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi
curl -L https://github.com/OpenMathLib/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ;
# check tar.gz integrity
gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then return 0 ; fi
tries=$((tries+1)) ; done
fi
if [ $? -ne 0 ]; then echo "openBLAS tarball not ready"; rm -f OpenBLAS-${VERSION}.tar.gz; return 1 ; fi
return 0
}

16
src/libext/libxc/build_libxc.sh
View file

@ -9,7 +9,7 @@ check_tgz() {
echo $myexit
}
if [ $# -eq 0 ]; then
VERSION=7.1.2
VERSION=7.0.0
else
VERSION=$1
fi
@ -78,8 +78,7 @@ fi
CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1)
CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2)
echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN}
echo CMAKE_VERSION_REQUIRED is ${CMAKE_VER_REQ_MAJ} ${CMAKE_VER_REQ_MIN}
if ((CMAKE_VER_MAJ < ${CMAKE_VER_REQ_MAJ})) || (((CMAKE_VER_MAJ == ${CMAKE_VER_REQ_MAJ}) && (CMAKE_VER_MIN < ${CMAKE_VER_REQ_MIN}))); then
if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ == 3) && (CMAKE_VER_MIN < 24))); then
cmake_instdir=../libext_utils
get_cmake_release $cmake_instdir
echo PATH is $PATH
@ -94,8 +93,8 @@ if ((CMAKE_VER_MAJ < ${CMAKE_VER_REQ_MAJ})) || (((CMAKE_VER_MAJ == ${CMAKE_VER_R
fi
cd libxc
#ls -lrt ../mylibxc_cmake.patch
#patch -p1 < ../mylibxc_cmake.patch
ls -lrt ../mylibxc_cmake.patch
patch -p1 < ../mylibxc_cmake.patch
# patch pk09 to avoid compiler memory problems
#patch -p0 -N < ../pk09.patch
mkdir -p build
@ -124,13 +123,9 @@ if [[ "${USE_HWOPT}" == "n" ]]; then
else
enable_xhost_flag=ON
fi
python3 -m venv vpytest
source vpytest/bin/activate
python -m pip install --upgrade pip pytest
python -m pip list
$CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \
$CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \
-DBUILD_TESTING=ON -DBUILD_SHARED_LIBS=OFF \
-DENABLE_XHOST="$enable_xhost_flag" \
-DENABLE_FORTRAN03=ON \
-DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release ..
@ -143,5 +138,4 @@ if [[ $(uname -s) == "Linux" ]]; then
fi
ln -sf ../../install/lib/libxc.a ../../install/lib/libnwc_xc.a
ln -sf ../../install/lib/libxcf03.a ../../install/lib/libnwc_xcf03.a
deactivate

23
src/libext/openblas/build_openblas.sh
View file

@ -1,9 +1,23 @@
#!/usr/bin/env bash
#set -v
arch=`uname -m`
source ../libext_utils/getfiles_utils.sh
VERSION=0.3.29
get_openblas $VERSION
#COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81
BRANCH=develop
if [ -f OpenBLAS-${VERSION}.tar.gz ]; then
echo "using existing" OpenBLAS-${VERSION}.tar.gz
else
rm -rf OpenBLAS*
tries=1 ; until [ "$tries" -ge 6 ] ; do
if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi
curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ;
# check tar.gz integrity
gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null
if [ $? -eq 0 ]; then break ; fi
tries=$((tries+1)) ; done
fi
gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null
if [ $? -ne 0 ]; then echo "openBLAS tarball not ready"; rm -f OpenBLAS-${VERSION}.tar.gz; exit 1 ; fi
tar xzf OpenBLAS-${VERSION}.tar.gz
ln -sf OpenBLAS-${VERSION} OpenBLAS
cd OpenBLAS
@ -84,8 +98,7 @@ else
if [[ -n "${USE_DYNAMIC_ARCH}" ]] || [[ "${USE_HWOPT}" == "n" ]]; then
if [[ "$arch" == "x86_64" ]]; then
echo "not cross compiling, therefore using DYNAMIC_ARCH "
FORCETARGET+="DYNAMIC_ARCH=1"
# FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1"
FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1"
fi
fi
fi
@ -236,7 +249,7 @@ if [[ ! -z "${USE_OPENMP}" ]]; then
fi
GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
MYMAKE=make
MAKEJ="MAKE_NB_JOBS=4"
MAKEJ="MAKE_NB_JOBS=2"
MAKE_MAJOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d . -f 1)
MAKE_MINOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d . -f 2)
if [[ ${MAKE_MAJOR} -ge 4 ]] && [[ ${MAKE_MINOR} -ge 4 ]]; then

42
src/libext/scalapack/build_scalapa.sh
View file

@ -10,7 +10,7 @@ source ../libext_utils/cmake.sh
cd $myscalapwd
if [[ -z "${MPIF90}" ]]; then
if [[ "$FC" = "_ftn" ]] ; then
if [[ "$FC" = "ftn" ]] ; then
MPIF90="ftn"
MPICC="cc"
else
@ -70,7 +70,7 @@ if [[ ! -z "${BUILD_MPICH}" ]]; then
fi
echo LDFLAGS for hwloc is $LDFLAGS
fi
if [[ ! -z "$USE_CMAKE_MASTER" ]] ; then
if [[ "$FC" = "ftn" ]] || [[ ! -z "$USE_CMAKE_MASTER" ]] ; then
get_cmake_master
else
if [[ -z "${CMAKE}" ]]; then
@ -95,8 +95,7 @@ fi
CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1)
CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2)
echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN}
echo CMAKE_VERSION_REQUIRED is ${CMAKE_VER_REQ_MAJ} ${CMAKE_VER_REQ_MIN}
if ((CMAKE_VER_MAJ < ${CMAKE_VER_REQ_MAJ})) || (((CMAKE_VER_MAJ == ${CMAKE_VER_REQ_MAJ}) && (CMAKE_VER_MIN < ${CMAKE_VER_REQ_MIN}))); then
if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ == 3) && (CMAKE_VER_MIN < 24))); then
cmake_instdir=../libext_utils
get_cmake_release $cmake_instdir
echo PATH is $PATH
@ -139,11 +138,31 @@ fi
if [[ ! -z "$BUILD_OPENBLAS" ]] ; then
BLASOPT="-L`pwd`/../lib -lnwc_openblas"
fi
source ../libext_utils/getfiles_utils.sh
#git clone https://github.com/scibuilder/scalapack.git
#svn co --non-interactive --trust-server-cert https://icl.utk.edu/svn/scalapack-dev/scalapack/trunk/ scalapack
VERSION=2.1.0
#curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/v${VERSION}.tar.gz -o scalapack.tgz
#COMMIT=bc6cad585362aa58e05186bb85d4b619080c45a9
#COMMIT=ea5d20668a6b8bbee645b7ffe44623c623969d33
COMMIT=5bad7487f496c811192334640ce4d3fc5f88144b
COMMIT=782e739f8eb0e7f4d51ad7dd23fc1d03dc99d240
COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571
#COMMIT=bd1768b91262b4cdc7dd5f87b373b9b18eda4636
#COMMIT=b935167ca4d244735abc04a3cd4f6d56699702a0
get_scalapack $COMMIT
rm -rf scalapack
if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then
echo "using existing" "scalapack-$COMMIT.tar.gz"
else
echo "downloading" "scalapack-$COMMIT.tar.gz"
rm -f scalapack-$COMMIT.tar.gz
tries=1 ; until [ "$tries" -ge 6 ] ; do
if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi
curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz
# check tar.gz integrity
gzip -t scalapack-$COMMIT.tar.gz >& /dev/null
if [ $? -eq 0 ]; then break ; fi
tries=$((tries+1)) ; done
fi
tar xzf scalapack-$COMMIT.tar.gz
ln -sf scalapack-*$COMMIT scalapack
#ln -sf scalapack-${VERSION} scalapack
@ -221,18 +240,10 @@ if [[ -z "$MPICH_FC" ]] ; then
export MPICH_FC="$FC"
fi
echo MPICH_FC is "$MPICH_FC"
if [[ -z "$OMPI_FC" ]] ; then
export OMPI_FC="$FC"
fi
echo OMPI_FC is "$OMPI_FC"
if [[ -z "$MPICH_CC" ]] ; then
export MPICH_CC="$CC"
fi
echo MPICH_CC is "$MPICH_CC"
if [[ -z "$OMPI_CC" ]] ; then
export OMPI_CC="$CC"
fi
echo OMPI_CC is "$OMPI_CC"
echo $(${MPICC} -show)
#Intel MPI
if [[ -z "$I_MPI_F90" ]] ; then
@ -257,13 +268,10 @@ if [[ -z "$PE_ENV" ]] ; then
fi
#fix for clang 12 error in implicit-function-declaration
GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
GOTNVC=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __NVCOMPILER\ |cut -d " " -f 3)
if [[ `${MPICC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
if [[ ${GOTNVC} != 1 ]]; then
let GCCVERSIONGT12=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 12)
let GCCVERSIONGT13=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 13)
let GCCVERSIONGT14=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 14)
fi
fi
if [[ ${GOTCLANG} == "1" ]] || [[ ${GCCVERSIONGT12} == "1" ]] ; then

21
src/mp2_grad/mp2_make_tuhf.F
View file

@ -50,7 +50,6 @@ c
parameter (eps=1d-14)
c
logical otdebug
logical dumpabij
logical do_mirra,do_mirrb,do_mirr
integer g_ta_mirr,g_tb_mirr,g_ta_org,g_tb_org
logical util_mirrmat,tuhfreplicated
@ -59,14 +58,12 @@ c
external util_mirrmem
c
integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb
character*255 dumpabij_fn
double precision ddot
external ddot
c
#include "bitops.fh"
c
otdebug = util_print('tdebug',print_debug)
dumpabij = util_print('dumpabij',print_never)
c
eaa=0.0d0
eab=0.0d0
@ -136,11 +133,6 @@ c
endif
tunitptra=1
tunitptrb=1
if(dumpabij) then
call util_file_name('dumpabij',.false.,.true.,dumpabij_fn)
write(6,*)' dumpabij filename', dumpabij_fn
open(90, status='unknown', form='formatted', file=dumpabij_fn)
endif
do i=oseg_lo,oseg_hi
symi=irs_a(i)
call ga_zero(g_t_a)
@ -268,18 +260,11 @@ c
$ -eval_a(i)-eval_a(j)
t=dbl_mb(counta+k_ia_jb+j-sym_lo_oa(symj))/denom
if(abs(t).lt.eps)t=0.0d0
if(dumpabij.and.abs(t).gt.0d0)
D write(90,9012)
A nbf*(nbf*(nbf*(i-1)+(j-1))+a_a-1)+b,
I i, j, a_a, b,
N -0.25d0*t*t*denom*denom,
D denom
c
eaa=eaa+t*t*denom
dbl_mb(counta+k_ia_jb+j-sym_lo_oa(symj))=t
enddo
counta=counta+(sym_hi_oa(symj)-sym_lo_oa(symj)+1)
9012 format(1x,i12,4i6,2(1pe15.7))
endif
enddo
if(task.eq.'gradient' .and. counta.gt.0)then
@ -309,12 +294,6 @@ c
$ -eval_a(i)-eval_b(j)
t=dbl_mb(countb+k_ia_jb+j-sym_lo_ob(symj))/denom
if(abs(t).lt.eps)t=0.0d0
if(dumpabij.and.abs(t).gt.0d0)
D write(90,9012)
N nbf*(nbf*(nbf*(i-1)+(j-1))+a_a-1)+b,
I i, j, a_a, b,
N -0.5d0*t*t*denom*denom,
D denom
eab=eab+t*t*denom
dbl_mb(countb+k_ia_jb+j-sym_lo_ob(symj))=t
enddo

6
src/nwc_columbus/aoints/GNUmakefile
View file

@ -3,10 +3,8 @@
include ../../config/makefile.h
MAKEFLAGS = -j 1 --no-print-directory
OBJ = nwc_sym_mod.o
OBJ_OPTIMIZE = \
dft_aoints.o wrt_dft_aoints.o int_1e_sifs.o \
OBJ_OPTIMIZE = nwc_sym_mod.o \
dft_aoints.o wrt_dft_aoints.o int_1e_sifs.o \
int_so_sifs.o int_2e_sifs.o int_2e_sifs_a.o \
sifs_2e_task.o int_2e_sifs_b.o nadct_trace.o \
rdhcid.o egrad_trace.o rd1mat.o sif2ga.o \

9
src/nwchem.F
View file

@ -30,7 +30,7 @@ c
c $Id$
c
c ======================================================================================================
C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.3.1
C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.3.0
C>
C> NWChem is an open-source computational chemistry package distributed under the terms of
C> the Educational Community License (ECL) 2.0
@ -143,9 +143,7 @@ c Initialize local memory allocator & global array tools
C
call ga_initialize_ltd(ma_sizeof(mt_dbl,global,mt_byte))
! this must happen after GA and before MA!
#if defined(USE_CUDA_AFFINITY) || defined(USE_OPENACC_AFFINITY)
call util_setup_gpu_affinity()
#endif
if ( ga_uses_ma() ) then
if (.not.ma_init(mt_dbl, stack, heap+global))
& call errquit('nwchem.F: ma_init failed (ga_uses_ma=T)',911,
@ -173,7 +171,6 @@ C
99 format(2x,'NWChem w/ OpenMP: maximum threads = ',i4)
do_printaff=.false.
#if defined(USE_OPENMP)
call util_setmaxthreads()
!$omp parallel
!$omp master
if (ga_nodeid().eq.0) write(luout,99) omp_get_max_threads()
@ -475,7 +472,7 @@ c
write(LuOut,*)
write(LuOut,*)
call util_print_centered(LuOut,
$ 'Northwest Computational Chemistry Package (NWChem) 7.3.1',
$ 'Northwest Computational Chemistry Package (NWChem) 7.3.0',
$ 40, .true.)
write(LuOut,*)
write(LuOut,*)
@ -571,7 +568,7 @@ C
C Print version information to ecce.out file
C
compiled(inp_strlen(compiled)+1:inp_strlen(compiled)+25) =
$ ' Version 7.3.1'
$ ' Version 7.3.0'
call ecce_print_version(compiled(1:inp_strlen(compiled)))
C
If ( Inp_StrLen(BatchID) .gt. 0) then

10
src/nwdft/dftgrad/dft_gradients.F
View file

@ -622,7 +622,9 @@ c
& call errquit('dft_gradients: could not alloc j hessian',
& 1, MA_ERR)
call dfill(9*nat*nat, 0.0d0, dbl_mb(k_hess), 1)
call j_hessian(rtdb,iga_dens, log_mb(k_act), nactive,
if (bgj_print() .gt. 0)
& write(LuOut,*)'*** In dft_gradients: calling j_hessian'
call j_hessian(iga_dens, log_mb(k_act), nactive,
& dbl_mb(k_hess))
status = MA_pop_stack(l_hess)
if (.not.status) call
@ -659,6 +661,8 @@ c!!! call int_app_set_no_texas(rtdb)
c
c Allocate and initialize temp GA's for RHS
c
if (bgj_print() .gt. 0)
& write(*,*)'*** j cpks rhs test: nactive =',nactive
if (nat.gt.100)
& call errquit('dft_gradients: dimension error in test',0,
& UNKNOWN_ERR)
@ -676,7 +680,9 @@ c
endif
enddo
call j_cpks_rhs(rtdb,iga_dens, log_mb(k_act), nactive, g_rhs)
if (bgj_print() .gt. 0)
& write(LuOut,*)'*** In dft_gradients: calling j_cpks_rhs'
call j_cpks_rhs(iga_dens, log_mb(k_act), nactive, g_rhs)
do i = 1, nat
if (log_mb(k_act+i-1)) then

8
src/nwdft/dftgrad/dftg_getxc.F
View file

@ -95,7 +95,7 @@ c
endif
c
c Compute via direct numerical quadrature.
if(.not.grid_written.and.(.not.largenode)) then
if(.not.grid_written) then
c
c check if we can get the grid from a file
c
@ -131,6 +131,8 @@ c
& call errquit('dftg_getxc: could not allocate xc hessian',
& 1, MA_ERR)
call dfill(9*natom*natom, 0.0d0, dbl_mb(k_hess), 1)
if (bgj_print() .gt. 0)
& write(LuOut,*)'*** In dftg_getxc: calling xc_hessian'
call xc_hessian(geom,rtdb,nbf_ao,ao_bas_han,
. iga_dens, oactive, nactive, dbl_mb(k_hess),
. scftype)
@ -150,6 +152,8 @@ c
c
c Allocate and initialize temp GA's for RHS
c
if (bgj_print() .gt. 0)
& write(*,*)'*** xc cpks rhs test: nactive =',nactive
if (ipol*3*natom.gt.100)
& call errquit('dftg_getxc: dimension error in test',0,
& INPUT_ERR)
@ -189,6 +193,8 @@ c
endif
enddo
if (bgj_print() .gt. 0)
& write(LuOut,*)'*** In dftg_getxc: calling xc_cpks_rhs'
call xc_cpks_rhs(geom,rtdb,nbf_ao,ao_bas_han,
. iga_dens, oactive, nactive, g_rhs,
. scftype)

3
src/nwdft/dftgrad/dftg_griddo.F
View file

@ -136,6 +136,9 @@ c
Ec = 0.d0
Ex = 0.d0
oprint = util_print('quadrature', print_high)
if (bgj_print() .gt. 0)
& write(*,*)'*** dftg_gridv0a: logicals ',
& do_force,do_hess,do_cpks_r
c
c Determine the XC energy functionals.
c

3
src/nwdft/dftgrad/dftg_gridv0a.F
View file

@ -169,6 +169,9 @@ c
me = ga_nodeid()
Ec = 0.d0
Ex = 0.d0
if (bgj_print() .gt. 0)
& write(*,*)'*** dftg_gridv0a: logicals ',
& do_force,do_hess,do_cpks_r
c
c Determine the XC energy functionals.
c

85
src/nwdft/dftgrad/j_nucder_gen.F
View file

@ -7,43 +7,41 @@ c BGJ - 9/98
c
c $Id$
c
subroutine j_hessian(rtdb,g_dens, oactive, nactive, hess)
subroutine j_hessian(g_dens, oactive, nactive, hess)
c
c Wrapper routine for J hessian without fitting
c
implicit none
c
integer rtdb
integer g_dens ! [input] GA handle for total density
integer nactive ! [input] number of active atoms
logical oactive(nactive) ! [input] key to active atoms
double precision hess(*) ! [output] J hessian matrix
c
call j_deriv_gen(rtdb,g_dens, oactive, nactive, hess, 0, 2)
call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2)
c
return
end
c
c
subroutine j_cpks_rhs(rtdb,g_dens, oactive, nactive, g_rhs)
subroutine j_cpks_rhs(g_dens, oactive, nactive, g_rhs)
c
c Wrapper routine for J CPKS RHS without fitting
c
implicit none
c
integer rtdb
integer g_dens ! [input] handle to total density
integer nactive ! [input] number of active atoms
logical oactive(nactive) ! [input] key to active atoms
integer g_rhs(*) ! [output] J CPKS RHS matrices
c
call j_deriv_gen(rtdb,g_dens, oactive, nactive, 0d0, g_rhs, 3)
call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3)
c
return
end
c
c
subroutine j_deriv_gen(rtdb,g_dens, oactive, nactive, hess, g_rhs,
subroutine j_deriv_gen(g_dens, oactive, nactive, hess, g_rhs,
& calc_type)
c
c $Id$
@ -67,7 +65,6 @@ c
external ga_create_atom_blocked
c!!! End BGJ temp test code
c
integer rtdb
integer g_dens ! [input] handle to total density
integer nactive ! [input] number of active atoms
logical oactive(nactive) ! [input] key to active atoms
@ -81,6 +78,7 @@ c
c Local declarations
c
logical do_hess, do_cpks_r
integer rtdb
integer natoms
integer l_d_ija, k_d_ija, l_d_kla, k_d_kla, ldim1, ldim2,
& l_db, k_db, l_scr, k_scr, lscr, l_buf, k_buf, lbuf,
@ -94,11 +92,16 @@ c !!! Start BGJ temp test code
integer l_ti_db, k_ti_db
c !!! End BGJ temp test code
c
if (bgj_print() .gt. 0)
& write(*,*)'--------Entered j_deriv_gen-------------'
do_hess = calc_type .eq. 2
do_cpks_r = calc_type .eq. 3
if (.not. (do_hess .or. do_cpks_r))
& call errquit('j_deriv_gen: illegal calculation type',0,
& INPUT_ERR)
if (bgj_print() .gt. 0)
& write(*,*)'logicals ', do_hess, do_cpks_r
rtdb = bgj_get_rtdb_handle()
if (.not. geom_ncent(geom, natoms))
& call errquit('j_deriv_gen: geom_ncent failed',1, GEOM_ERR)
#if 0
@ -144,6 +147,8 @@ c of dftg_cdfit_gen (allocation is set up properly in j_nucder_alloc)
c The s34 array is used for the fitting coefficients in the
c fitted case (allocation is set up properly in j_nucder_alloc)
c
if (bgj_print().gt.0) write(*,*)
& ': what about oactive for fitted J?'
call dftg_cdfit_gen(geom,AO_bas_han, CD_bas_han,
& nbf_cd, natoms, tol2e,
& dbl_mb(k_scr), lscr, dbl_mb(k_buf), lbuf,
@ -238,6 +243,70 @@ c
enddo
endif
c
c !!! BGJ test !!!
c All the code from here to the next !!! BGJ test !!! can be removed once
c the code is stable
c
if (bgj_print() .gt. 0) then
if (do_hess) then
c
write(LuOut,*) 'j_deriv_gen: j hessian'
call output(hess,1,3*natoms,1,3*natoms,3*natoms,3*natoms,1)
c
c TI check
c
if (.not. MA_push_get(MT_DBL, natoms*natoms*9, 'ti_hess',
& l_ti_hess, k_ti_hess))
& call errquit('j_nucder_gen: could not alloc ti_hess',1,
& MA_ERR)
call dcopy(natoms*natoms*9, hess, 1, dbl_mb(k_ti_hess), 1)
call hessti(dbl_mb(k_ti_hess),natoms)
if (.not. MA_pop_stack(l_ti_hess))
& call errquit('j_nucder_gen: could not pop ti_hess',1,
& MA_ERR)
c
else if (do_cpks_r) then
c
do i = 1, natoms
if (oactive(i)) then
do j = 1, 3
write(*,*)'*** j cpks rhs matrix',j,i
call ga_print(g_rhs(j,i))
enddo
endif
enddo
c
c TI check
c
g_ti(1) = ga_create_atom_blocked (geom, ao_bas_han,
& 'TI check x')
g_ti(2) = ga_create_atom_blocked (geom, ao_bas_han,
& 'TI check y')
g_ti(3) = ga_create_atom_blocked (geom, ao_bas_han,
& 'TI check z')
do j = 1, 3
call ga_zero(g_ti(j))
enddo
do i = 1, natoms
if (oactive(i)) then
do j = 1, 3
call ga_add(1d0, g_rhs(j,i), 1d0, g_ti(j), g_ti(j))
enddo
endif
enddo
do j = 1, 3
write(*,*)'*** TI check',j
call ga_print(g_ti(j))
if (.not.ga_destroy(g_ti(j))) then
call errquit('j_deriv_gen: could not destroy TI',j,
& GA_ERR)
endif
enddo
c
endif
write(*,*)'--------Leaving j_deriv_gen-------------'
endif
c !!! BGJ test !!!
c
return
end

15
src/nwdft/grid/grid_rtrunc.F
View file

@ -246,10 +246,8 @@ c
if (ilo .eq. 0) then
dexpo=sqrt(alpha)*r
if(dexpo.gt.40d0) then
valexp=0d0
value=0d0
else
valexp=exp(-alpha*r*r)
#if defined(WIN32) ||defined(LINUX)
value = 0.5d0*sqrt(4.0d0*atan(1.0d0)/alpha)*
$ derfc(dexpo)
@ -258,14 +256,13 @@ c
$ erfc(dexpo)
#endif
endif
endif
if(alpha*r*r.gt.500d0) then
valexp=0d0
value =0d0
else
if(alpha*r*r.gt.500d0) then
valexp=0d0
value =0d0
else
valexp=exp(-alpha*r*r)
value =valexp/(2.0d0*alpha)
endif
valexp=exp(-alpha*r*r)
value =valexp/(2.0d0*alpha)
endif
c
do i = ilo+2,k,2

2
src/nwdft/input_dft/dft_rdinput.F
View file

@ -1158,7 +1158,7 @@ c
CDFIT=bas_rtdb_load(rtdb, geom, CD_bas_han, 'cd basis')
endif
if (CDFIT)then
call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/))
call int_init(rtdb, 1, cd_bas_han)
if (.not. int_norm_2c(rtdb,CD_bas_han))
& call errquit('rdinput: int_norm_2c failed', 208, BASIS_ERR)
call int_terminate()

2
src/nwdft/lr_tddft/tddft_analysis.F
View file

@ -1882,7 +1882,7 @@ c
if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy))
1 call errquit('tddft_analysis: failed to put tddft energy',0,
& RTDB_ERR)
if(ga_nodeid().eq.0) write(luout,*) ' stored tddft:energy ',energy
if(ga_nodeid().eq.0) write(6,*) ' stored tddft:energy ',energy
c storing all calculated excited state energies on RTDB
if(.not.rtdb_put(rtdb,'tddft:energy-all',mt_dbl,nroots,
$ apbval(1:nroots)))

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