PTEROSOR/QuantumPackage
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Merge branch 'master' into dev-lct

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This commit is contained in:
Anthony Scemama 2019-08-19 20:18:18 +02:00
commit f14bd1bc6f
2 changed files with 49 additions and 28 deletions
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26
configure vendored
View File

@ -292,6 +292,9 @@ EOF
# Special commands for Travis CI # Special commands for Travis CI
chmod +x "${QP_ROOT}"/external/opam_installer.sh chmod +x "${QP_ROOT}"/external/opam_installer.sh
rm --force ${QP_ROOT}/bin/opam rm --force ${QP_ROOT}/bin/opam
if [[ -n ${NO_CACHE} ]] ; then
rm -rf ${HOME}/.opam
fi
export OPAMROOT=${HOME}/.opam export OPAMROOT=${HOME}/.opam
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
${QP_ROOT}/bin ${QP_ROOT}/bin
@ -301,9 +304,9 @@ ${QP_ROOT}/bin
EOF EOF
rm ${QP_ROOT}/external/opam_installer.sh rm ${QP_ROOT}/external/opam_installer.sh
source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true # source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
#
opam switch create ocaml-base-compiler.4.07.1 # opam switch create ocaml-base-compiler.4.07.1
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
eval $(opam env) eval $(opam env)
@ -312,18 +315,19 @@ EOF
else else
# Conventional commands # Conventional commands
execute << EOF execute << EOF
chmod +x "\${QP_ROOT}"/external/opam_installer.sh chmod +x "${QP_ROOT}"/external/opam_installer.sh
"\${QP_ROOT}"/external/opam_installer.sh --no-backup "${QP_ROOT}"/external/opam_installer.sh --no-backup
EOF EOF
execute << EOF execute << EOF
rm --force \${QP_ROOT}/bin/opam rm --force ${QP_ROOT}/bin/opam
export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam} export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
echo \${QP_ROOT}/bin \ echo ${QP_ROOT}/bin \
| sh \${QP_ROOT}/external/opam_installer.sh | sh ${QP_ROOT}/external/opam_installer.sh
EOF EOF
rm ${QP_ROOT}/external/opam_installer.sh rm ${QP_ROOT}/external/opam_installer.sh
source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true # source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
opam switch create ocaml-base-compiler.4.07.1 || exit 1 # opam switch create ocaml-base-compiler.4.07.1 || exit 1
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
eval $(opam env) eval $(opam env)
EOF EOF

51
docs/source/research.bib
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@ -1,6 +1,6 @@
%%% ARXIV TO BE UPDATED %%% %%% ARXIV TO BE UPDATED %%%
@article{Giner2019Jul, @article{Giner2019Jul,
author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\ifmmode\mbox{\c{c}}\else\c{c}\fi}ois}, author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
title = {{Chemically Accurate Excitation Energies With Small Basis Sets}}, title = {{Chemically Accurate Excitation Energies With Small Basis Sets}},
journal = {arXiv}, journal = {arXiv},
year = {2019}, year = {2019},
@ -9,24 +9,28 @@
url = {https://arxiv.org/abs/1907.01245} url = {https://arxiv.org/abs/1907.01245}
} }
@article{Dash2019May,
author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia}, @article{Burton_2019,
title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}}, doi = {10.1021/acs.jctc.9b00441},
journal = {arXiv}, url = {https://doi.org/10.1021%2Facs.jctc.9b00441},
year = {2019}, year = 2019,
month = {May}, month = {aug},
eprint = {1905.06737}, publisher = {American Chemical Society ({ACS})},
url = {https://arxiv.org/abs/1905.06737} author = {Hugh G. A. Burton and Alex J.W. Thom},
title = {A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction},
journal = {Journal of Chemical Theory and Computation}
} }
@article{Burton2019May,
author = {Burton, Hugh G. A. and Thom, Alex J. W.}, @article{Dash_2019,
title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}}, doi = {10.1021/acs.jctc.9b00476},
journal = {arXiv}, url = {https://doi.org/10.1021%2Facs.jctc.9b00476},
year = {2019}, year = 2019,
month = {May}, month = {aug},
eprint = {1905.02626}, publisher = {American Chemical Society ({ACS})},
url = {https://arxiv.org/abs/1905.02626} author = {Monika Dash and Jonas Feldt and Saverio Moroni and Anthony Scemama and Claudia Filippi},
title = {Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries},
journal = {Journal of Chemical Theory and Computation}
} }
@ -43,6 +47,19 @@
pages = {084103}, pages = {084103},
author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse}, author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse},
title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density}, title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density},
}
@article{Caffarel_2019,
doi = {10.1063/1.5114703},
url = {https://doi.org/10.1063%2F1.5114703},
year = 2019,
month = {aug},
publisher = {{AIP} Publishing},
volume = {151},
number = {6},
pages = {064101},
author = {Michel Caffarel},
title = {Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals},
journal = {The Journal of Chemical Physics} journal = {The Journal of Chemical Physics}
} }