From b483783c13554b92e42bf2524bb0bc5c0e490845 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 24 Jul 2019 13:22:40 +0200 Subject: [PATCH 1/4] Changed native into SSE4.2 in gfortran.cfg --- config/gfortran.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/config/gfortran.cfg b/config/gfortran.cfg index 94a12ccf..f561fcb7 100644 --- a/config/gfortran.cfg +++ b/config/gfortran.cfg @@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags # -ffast-math and the Fortran-specific # -fno-protect-parens and -fstack-arrays. [OPT] -FCFLAGS : -Ofast -march=native +FCFLAGS : -Ofast -msse4.2 # Profiling flags ################# From dedd2b9087375d13ba6e4bbff4768831ee41f7a1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 26 Jul 2019 12:38:34 +0200 Subject: [PATCH 2/4] Fixed rm opam_installer --- configure | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/configure b/configure index 98641633..2599fbbc 100755 --- a/configure +++ b/configure @@ -321,8 +321,8 @@ EOF 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 + 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 opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing eval $(opam env) From b65400c5442794f2b9deaaeb23cb5fa5122e9a26 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Aug 2019 13:14:01 +0200 Subject: [PATCH 3/4] 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 02500848d8dc0873bd62c520bc87ae2053daff46 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Aug 2019 17:56:00 +0200 Subject: [PATCH 4/4] Introduce NO_CACHE in configure for daily test --- configure | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) diff --git a/configure b/configure index 2599fbbc..6440710f 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) @@ -322,8 +325,8 @@ EOF | 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