From b65400c5442794f2b9deaaeb23cb5fa5122e9a26 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Aug 2019 13:14:01 +0200 Subject: [PATCH 1/3] Update biblio (#55) --- docs/source/research.bib | 50 +++++++++++++++++++++++++++------------- 1 file changed, 34 insertions(+), 16 deletions(-) diff --git a/docs/source/research.bib b/docs/source/research.bib index 124e1539..9e200698 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -9,29 +9,47 @@ url = {https://arxiv.org/abs/1907.01245} } -@article{Dash2019May, - author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia}, - title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}}, - journal = {arXiv}, - year = {2019}, - month = {May}, - eprint = {1905.06737}, - url = {https://arxiv.org/abs/1905.06737} + +@article{Burton_2019, + doi = {10.1021/acs.jctc.9b00441}, + url = {https://doi.org/10.1021%2Facs.jctc.9b00441}, + year = 2019, + month = {aug}, + publisher = {American Chemical Society ({ACS})}, + 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.}, - title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}}, - journal = {arXiv}, - year = {2019}, - month = {May}, - eprint = {1905.02626}, - url = {https://arxiv.org/abs/1905.02626} + +@article{Dash_2019, + doi = {10.1021/acs.jctc.9b00476}, + url = {https://doi.org/10.1021%2Facs.jctc.9b00476}, + year = 2019, + month = {aug}, + publisher = {American Chemical Society ({ACS})}, + 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} } %%%% PUBLISHED PAPERS +@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} +} + @article{Loos_2019, doi = {10.1021/acs.jpclett.9b01176}, url = {https://doi.org/10.1021%2Facs.jpclett.9b01176}, From cd2b606daa5928131b784f14d72e127eb52a33a2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Aug 2019 18:57:43 +0200 Subject: [PATCH 2/3] Biblio (#57) * Update biblio * Update paper --- docs/source/research.bib | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/docs/source/research.bib b/docs/source/research.bib index 9e200698..e6c75b9e 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -36,6 +36,19 @@ %%%% PUBLISHED PAPERS +@article{Ferte_2019, + doi = {10.1063/1.5082638}, + url = {https://doi.org/10.1063%2F1.5082638}, + year = 2019, + month = {feb}, + publisher = {{AIP} Publishing}, + volume = {150}, + number = {8}, + pages = {084103}, + 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}, +} + @article{Caffarel_2019, doi = {10.1063/1.5114703}, url = {https://doi.org/10.1063%2F1.5114703}, From fcade8c8f7a67f7ccd877a189cf36cf559e7540e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Aug 2019 20:11:39 +0200 Subject: [PATCH 3/3] Fixed installation issues with OPAM * Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fixing opam installation * Introduce NO_CACHE in configure for daily test --- configure | 26 +++++++++++++++----------- docs/source/research.bib | 2 +- 2 files changed, 16 insertions(+), 12 deletions(-) diff --git a/configure b/configure index 2599fbbc..23f4aa02 100755 --- a/configure +++ b/configure @@ -292,6 +292,9 @@ EOF # Special commands for Travis CI chmod +x "${QP_ROOT}"/external/opam_installer.sh rm --force ${QP_ROOT}/bin/opam + if [[ -n ${NO_CACHE} ]] ; then + rm -rf ${HOME}/.opam + fi export OPAMROOT=${HOME}/.opam cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup ${QP_ROOT}/bin @@ -301,9 +304,9 @@ ${QP_ROOT}/bin EOF rm ${QP_ROOT}/external/opam_installer.sh - source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true - - opam switch create ocaml-base-compiler.4.07.1 +# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true +# +# opam switch create ocaml-base-compiler.4.07.1 opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing eval $(opam env) @@ -312,18 +315,19 @@ EOF else # Conventional commands execute << EOF - chmod +x "\${QP_ROOT}"/external/opam_installer.sh - "\${QP_ROOT}"/external/opam_installer.sh --no-backup + chmod +x "${QP_ROOT}"/external/opam_installer.sh + "${QP_ROOT}"/external/opam_installer.sh --no-backup EOF execute << EOF - rm --force \${QP_ROOT}/bin/opam - export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam} - echo \${QP_ROOT}/bin \ - | sh \${QP_ROOT}/external/opam_installer.sh + rm --force ${QP_ROOT}/bin/opam + export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam} + echo ${QP_ROOT}/bin \ + | sh ${QP_ROOT}/external/opam_installer.sh EOF rm ${QP_ROOT}/external/opam_installer.sh - source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true - opam switch create ocaml-base-compiler.4.07.1 || exit 1 +# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true +# opam switch create ocaml-base-compiler.4.07.1 || exit 1 + opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing eval $(opam env) EOF diff --git a/docs/source/research.bib b/docs/source/research.bib index e6c75b9e..f0c0648c 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -1,6 +1,6 @@ %%% ARXIV TO BE UPDATED %%% @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}}, journal = {arXiv}, year = {2019},