mirror of
https://github.com/QuantumPackage/qp2.git
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Merge branch 'master' into casscf
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commit
0be3f16c36
26
configure
vendored
26
configure
vendored
@ -292,6 +292,9 @@ EOF
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# Special commands for Travis CI
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chmod +x "${QP_ROOT}"/external/opam_installer.sh
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rm --force ${QP_ROOT}/bin/opam
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if [[ -n ${NO_CACHE} ]] ; then
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rm -rf ${HOME}/.opam
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fi
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export OPAMROOT=${HOME}/.opam
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cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
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${QP_ROOT}/bin
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@ -301,9 +304,9 @@ ${QP_ROOT}/bin
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EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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opam switch create ocaml-base-compiler.4.07.1
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# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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#
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# opam switch create ocaml-base-compiler.4.07.1
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opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
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eval $(opam env)
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@ -312,18 +315,19 @@ EOF
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else
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# Conventional commands
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execute << EOF
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chmod +x "\${QP_ROOT}"/external/opam_installer.sh
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"\${QP_ROOT}"/external/opam_installer.sh --no-backup
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chmod +x "${QP_ROOT}"/external/opam_installer.sh
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"${QP_ROOT}"/external/opam_installer.sh --no-backup
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EOF
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execute << EOF
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rm --force \${QP_ROOT}/bin/opam
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export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam}
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echo \${QP_ROOT}/bin \
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| sh \${QP_ROOT}/external/opam_installer.sh
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rm --force ${QP_ROOT}/bin/opam
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export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
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echo ${QP_ROOT}/bin \
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| sh ${QP_ROOT}/external/opam_installer.sh
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EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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opam switch create ocaml-base-compiler.4.07.1 || exit 1
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# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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# opam switch create ocaml-base-compiler.4.07.1 || exit 1
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opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
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eval $(opam env)
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EOF
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@ -1,6 +1,6 @@
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%%% ARXIV TO BE UPDATED %%%
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@article{Giner2019Jul,
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author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\ifmmode\mbox{\c{c}}\else\c{c}\fi}ois},
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author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
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title = {{Chemically Accurate Excitation Energies With Small Basis Sets}},
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journal = {arXiv},
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year = {2019},
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@ -9,24 +9,28 @@
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url = {https://arxiv.org/abs/1907.01245}
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}
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@article{Dash2019May,
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author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
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title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}},
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journal = {arXiv},
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year = {2019},
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month = {May},
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eprint = {1905.06737},
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url = {https://arxiv.org/abs/1905.06737}
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@article{Burton_2019,
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doi = {10.1021/acs.jctc.9b00441},
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url = {https://doi.org/10.1021%2Facs.jctc.9b00441},
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year = 2019,
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month = {aug},
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publisher = {American Chemical Society ({ACS})},
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author = {Hugh G. A. Burton and Alex J.W. Thom},
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title = {A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction},
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journal = {Journal of Chemical Theory and Computation}
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}
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@article{Burton2019May,
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author = {Burton, Hugh G. A. and Thom, Alex J. W.},
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title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
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journal = {arXiv},
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year = {2019},
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month = {May},
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eprint = {1905.02626},
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url = {https://arxiv.org/abs/1905.02626}
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@article{Dash_2019,
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doi = {10.1021/acs.jctc.9b00476},
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url = {https://doi.org/10.1021%2Facs.jctc.9b00476},
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year = 2019,
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month = {aug},
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publisher = {American Chemical Society ({ACS})},
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author = {Monika Dash and Jonas Feldt and Saverio Moroni and Anthony Scemama and Claudia Filippi},
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title = {Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries},
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journal = {Journal of Chemical Theory and Computation}
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}
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@ -46,6 +50,20 @@
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journal = {The Journal of Chemical Physics}
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}
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@article{Caffarel_2019,
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doi = {10.1063/1.5114703},
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url = {https://doi.org/10.1063%2F1.5114703},
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year = 2019,
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month = {aug},
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publisher = {{AIP} Publishing},
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volume = {151},
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number = {6},
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pages = {064101},
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author = {Michel Caffarel},
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title = {Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals},
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journal = {The Journal of Chemical Physics}
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}
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@article{Loos_2019,
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doi = {10.1021/acs.jpclett.9b01176},
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url = {https://doi.org/10.1021%2Facs.jpclett.9b01176},
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