From 19206e848dbd8eb1b979baf60b6ceb1482942acd Mon Sep 17 00:00:00 2001 From: Yuichi Motoyama Date: Mon, 22 Nov 2021 12:08:59 +0900 Subject: [PATCH 1/9] change version number --- doc/en/source/conf.py | 4 ++-- doc/ja/source/conf.py | 4 ++-- src/mVMC/include/version.h | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/en/source/conf.py b/doc/en/source/conf.py index 72c76b41..4b0c5376 100644 --- a/doc/en/source/conf.py +++ b/doc/en/source/conf.py @@ -57,9 +57,9 @@ # built documents. # # The short X.Y version. -version = '1.1' +version = '1.2' # The full version, including alpha/beta/rc tags. -release = '1.1.0' +release = '1.2.0' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/doc/ja/source/conf.py b/doc/ja/source/conf.py index f2dd4442..af802d5b 100644 --- a/doc/ja/source/conf.py +++ b/doc/ja/source/conf.py @@ -54,9 +54,9 @@ # built documents. # # The short X.Y version. -version = '1.1' +version = '1.2' # The full version, including alpha/beta/rc tags. -release = '1.1.0' +release = '1.2.0' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/src/mVMC/include/version.h b/src/mVMC/include/version.h index 38ed5f8d..0e89e120 100644 --- a/src/mVMC/include/version.h +++ b/src/mVMC/include/version.h @@ -28,7 +28,7 @@ along with this program. If not, see http://www.gnu.org/licenses/. /* Semantic Versioning http://semver.org */ /* ..- */ #define VERSION_MAJOR 1 -#define VERSION_MINOR 1 +#define VERSION_MINOR 2 #define VERSION_PATCH 0 #define VERSION_PRERELEASE "" /* "alpha", "beta.1", etc. */ From a4fbbdabaad8192d46d65ed1b814db57daa4b902 Mon Sep 17 00:00:00 2001 From: Yuichi Motoyama Date: Mon, 22 Nov 2021 12:20:13 +0900 Subject: [PATCH 2/9] quote variable --- src/mVMC/CMakeLists.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/mVMC/CMakeLists.txt b/src/mVMC/CMakeLists.txt index 21de763e..f80471ca 100644 --- a/src/mVMC/CMakeLists.txt +++ b/src/mVMC/CMakeLists.txt @@ -33,8 +33,8 @@ endif(PFAFFIAN_BLOCKED) target_link_libraries(vmc.out ${LAPACK_LIBRARIES} m) if(USE_SCALAPACK) - string(REGEX REPLACE "-L[ ]+" "-L" sc_libs ${SCALAPACK_LIBRARIES}) - string(REGEX REPLACE "[ ]+" ";" sc_libs ${sc_libs}) + string(REGEX REPLACE "-L[ ]+" "-L" sc_libs "${SCALAPACK_LIBRARIES}") + string(REGEX REPLACE "[ ]+" ";" sc_libs "${sc_libs}") foreach(sc_lib IN LISTS sc_libs) target_link_libraries(vmc.out ${sc_lib}) endforeach(sc_lib) From 198a59fa80e9f53c68fea7d192933b805c516113 Mon Sep 17 00:00:00 2001 From: Takahiro Misawa Date: Mon, 22 Nov 2021 13:59:32 +0800 Subject: [PATCH 3/9] modify license, developers, operating environment --- doc/en/source/intro.rst | 26 +++++++++++++++++--------- doc/ja/source/intro.rst | 17 ++++++++++++----- 2 files changed, 29 insertions(+), 14 deletions(-) diff --git a/doc/en/source/intro.rst b/doc/en/source/intro.rst index d7a04853..17971c15 100644 --- a/doc/en/source/intro.rst +++ b/doc/en/source/intro.rst @@ -79,10 +79,14 @@ License The distribution of the program package and the source codes for mVMC follows GNU General Public License version 3 (GPL v3). -We hope that you cite the following URL, -https://github.com/issp-center-dev/mVMC, when you publish the results -using mVMC (after writing the paper for mVMC, we will replace the URL to -the paper’s reference). +We hope that you cite the following the paper on mVMC or URL, + +| paper on mVMC: Takahiro Misawa, Satoshi Morita, Kazuyoshi Yoshimi, Mitsuaki Kawamura, Yuichi Motoyama, + Kota Ido, Takahiro Ohgoe, Masatoshi, and Takeo Kato, Comp. Phys. Commun. **235** 447-462 (2019). + +| URL: https://github.com/issp-center-dev/mVMC + +when you publish the results using mVMC. Copyright --------- @@ -117,14 +121,16 @@ This software is developed by following contributors. - Developers - Takahiro Misawa - (The Institute for Solid State Physics, The University of - Tokyo) + (Beijing Academy of Quantum Information Sciences) - Satoshi Morita (The Institute for Solid State Physics, The University of Tokyo) - - Takahiro Ogoe + - RuQing G. Xu + (Department of Physics, The University of Tokyo) + + - Takahiro Ohgoe (Department of Applied Physics, The University of Tokyo) - Kota Ido @@ -156,9 +162,11 @@ Operating environment mVMC is tested in the following platform: -- The supercomputer system-B “sekirei”S in ISSP +- The supercomputer system-B sekirei in ISSP + +- The supercomputer system-C enaga in ISSP -- K computer +- Fugaku - OpenMPI + Intel Compiler + MKL diff --git a/doc/ja/source/intro.rst b/doc/ja/source/intro.rst index 0739a19e..1041d12e 100644 --- a/doc/ja/source/intro.rst +++ b/doc/ja/source/intro.rst @@ -75,8 +75,11 @@ mVMCでは以下の流れで計算を行います。 本ソフトウェアのプログラムパッケージおよびソースコード一式はGNU General Public License version 3（GPL v3）に準じて配布されています。 -| mVMCを引用する際には、以下のURLを記載してください - (mVMCに関する代表論文執筆後は、そちらへの引用に変更する予定です)。 +| mVMCを引用する際には、以下のmVMCに関する論文を引用、またはURLを記載してください + +| mVMCの論文: Takahiro Misawa, Satoshi Morita, Kazuyoshi Yoshimi, Mitsuaki Kawamura, Yuichi Motoyama, + Kota Ido, Takahiro Ohgoe, Masatoshi, and Takeo Kato, Comp. Phys. Commun. **235** 447-462 (2019). + | URL: https://github.com/issp-center-dev/mVMC コピーライト @@ -110,10 +113,12 @@ Public License version 3（GPL v3）に準じて配布されています。 - 開発者 - - 三澤 貴宏 (東京大学 物性研究所) + - 三澤 貴宏 (北京量子信息科学研究院) - 森田 悟史 (東京大学 物性研究所) + - 許 如清 (東京大学 理学系研究科) + - 大越 孝洋 (東京大学 大学院工学系研究科) - 井戸 康太 (東京大学 大学院工学系研究科) @@ -135,9 +140,11 @@ Public License version 3（GPL v3）に準じて配布されています。 以下の環境で動作することを確認しています。 -- 東京大学物性研究所スーパーコンピューターシステムB「sekirei」 +- 東京大学物性研究所スーパーコンピューターシステムB「ohtaka」 + +- 東京大学物性研究所スーパーコンピューターシステムC「enaga」 -- 京コンピューター +- 富岳 - OpenMPI + Intel Compiler + MKL From 9f6531c1096ec35bd905adb39c941a58e013c63c Mon Sep 17 00:00:00 2001 From: Takahiro Misawa Date: Mon, 22 Nov 2021 14:48:03 +0800 Subject: [PATCH 4/9] mod intro.rst --- doc/en/source/intro.rst | 2 -- doc/ja/source/intro.rst | 2 -- 2 files changed, 4 deletions(-) diff --git a/doc/en/source/intro.rst b/doc/en/source/intro.rst index 17971c15..5e85e833 100644 --- a/doc/en/source/intro.rst +++ b/doc/en/source/intro.rst @@ -166,8 +166,6 @@ mVMC is tested in the following platform: - The supercomputer system-C enaga in ISSP -- Fugaku - - OpenMPI + Intel Compiler + MKL - MPICH + Intel Compiler + MKL diff --git a/doc/ja/source/intro.rst b/doc/ja/source/intro.rst index 1041d12e..5ee19cf2 100644 --- a/doc/ja/source/intro.rst +++ b/doc/ja/source/intro.rst @@ -144,8 +144,6 @@ Public License version 3（GPL v3）に準じて配布されています。 - 東京大学物性研究所スーパーコンピューターシステムC「enaga」 -- 富岳 - - OpenMPI + Intel Compiler + MKL - MPICH + Intel Compiler + MKL From 1e8623b24a68255d89c39f24686cee4601d04c84 Mon Sep 17 00:00:00 2001 From: Takahiro Misawa Date: Mon, 22 Nov 2021 16:18:05 +0800 Subject: [PATCH 5/9] add date of the release --- doc/en/source/intro.rst | 2 ++ doc/ja/source/intro.rst | 2 ++ 2 files changed, 4 insertions(+) diff --git a/doc/en/source/intro.rst b/doc/en/source/intro.rst index 5e85e833..3c1d0c64 100644 --- a/doc/en/source/intro.rst +++ b/doc/en/source/intro.rst @@ -102,6 +102,8 @@ Contributors This software is developed by following contributors. +- ver.1.2.0 (released at 2021/11/22) + - ver.1.1.0 (released at 2019/11/15) - ver.1.0.3 (released at 2018/7/23) diff --git a/doc/ja/source/intro.rst b/doc/ja/source/intro.rst index 5ee19cf2..e087cbd5 100644 --- a/doc/ja/source/intro.rst +++ b/doc/ja/source/intro.rst @@ -95,6 +95,8 @@ Public License version 3（GPL v3）に準じて配布されています。 本ソフトウェアは以下の開発貢献者により開発されています。 +- ver.1.2.0 (2021/11/22リリース) + - ver.1.1.0 (2019/11/15リリース) - ver.1.0.3 (2018/7/23リリース) From a6593aef70b93a7fa28a239028867fee1240cc57 Mon Sep 17 00:00:00 2001 From: Takahiro Misawa Date: Mon, 22 Nov 2021 16:22:39 +0800 Subject: [PATCH 6/9] mod intro.rst --- doc/en/source/intro.rst | 3 ++- doc/ja/source/intro.rst | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/doc/en/source/intro.rst b/doc/en/source/intro.rst index 3c1d0c64..68d2631c 100644 --- a/doc/en/source/intro.rst +++ b/doc/en/source/intro.rst @@ -136,7 +136,8 @@ This software is developed by following contributors. (Department of Applied Physics, The University of Tokyo) - Kota Ido - (Department of Applied Physics, The University of Tokyo) + (The Institute for Solid State Physics, The University of + Tokyo) - Masatoshi Imada (Department of Applied Physics, The University of Tokyo) diff --git a/doc/ja/source/intro.rst b/doc/ja/source/intro.rst index e087cbd5..ea86ddfa 100644 --- a/doc/ja/source/intro.rst +++ b/doc/ja/source/intro.rst @@ -123,7 +123,7 @@ Public License version 3（GPL v3）に準じて配布されています。 - 大越 孝洋 (東京大学 大学院工学系研究科) - - 井戸 康太 (東京大学 大学院工学系研究科) + - 井戸 康太 (東京大学 物性研究所) - 今田 正俊 (東京大学 大学院工学系研究科) From 8022f01c411e6f10472649e134e1d92d74bcd909 Mon Sep 17 00:00:00 2001 From: Yuichi Motoyama Date: Mon, 22 Nov 2021 19:55:34 +0900 Subject: [PATCH 7/9] update script --- dist.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dist.sh b/dist.sh index dc794ac8..28ef1792 100755 --- a/dist.sh +++ b/dist.sh @@ -34,7 +34,7 @@ rm -rf build-docs # Make archive git-archive-all \ - --extra=doc/mVMC_ja.pdf \ - --extra=doc/mVMC_en.pdf \ + --extra=doc/mVMC-${vid}_ja.pdf \ + --extra=doc/mVMC-${vid}_en.pdf \ --prefix=mVMC-${vid} \ mVMC-${vid}.tar.gz From f79ba461eff958183b17b02f7099615cef8d6290 Mon Sep 17 00:00:00 2001 From: Yuichi Motoyama Date: Mon, 6 Dec 2021 17:01:17 +0900 Subject: [PATCH 8/9] deploy docs automatically (#29) --- .github/workflows/deploy_docs.yml | 76 +++++++++++++++++++++++++++++++ 1 file changed, 76 insertions(+) create mode 100644 .github/workflows/deploy_docs.yml diff --git a/.github/workflows/deploy_docs.yml b/.github/workflows/deploy_docs.yml new file mode 100644 index 00000000..02ab63ca --- /dev/null +++ b/.github/workflows/deploy_docs.yml @@ -0,0 +1,76 @@ +name: deploy + +on: + push: + branches: + - master + - gh_actions # test branch + - '!gh-pages' + tags: '*' + +jobs: + deploy: + runs-on: ubuntu-20.04 + steps: + - name: Inject slug/short variables + uses: rlespinasse/github-slug-action@v3.x + + - name: Checkout + uses: actions/checkout@v2 + with: + path: main + + - name: Checkout gh-pages + uses: actions/checkout@v2 + with: + ref: gh-pages + path: gh-pages + + - name: Set up Python + uses: actions/setup-python@v1 + with: + python-version: 3.8 + + - name: Install dependencies + run: | + python -m pip install --upgrade pip + pip install sphinx sphinx-numfig sphinxcontrib-spelling + + - name: Build + run: | + cd ${GITHUB_WORKSPACE}/main/ + cmake -E make_directory build + cd build + cmake -DDocument=ON -DENABLE_MPI=OFF ../ + make doc-ja-html doc-en-html + + - name: Deploy Configuration + run: | + mkdir ~/.ssh + ssh-keyscan -t rsa github.com >> ~/.ssh/known_hosts + echo "${{ secrets.GH_ACTIONS_DEPLOY_KEY }}" > ~/.ssh/id_rsa + chmod 400 ~/.ssh/id_rsa + + - name: Push + env: + GIT_USER: "mVMC Developers" + GIT_EMAIL: "mvmc-dev@issp.u-tokyo.ac.jp" + TARGET_NAME: ${{ env.GITHUB_REF_SLUG }} + run: | + cd ${GITHUB_WORKSPACE} + for lang in ja en; do + rm -rf "gh-pages/doc/${TARGET_NAME}/${lang}" + mkdir -p "gh-pages/doc/${TARGET_NAME}" + cp -r "main/build/doc/${lang}/source/html" "gh-pages/doc/${TARGET_NAME}/${lang}" + done + cd gh-pages + git config --local user.name "${GIT_USER}" + git config --local user.email "${GIT_EMAIL}" + git remote set-url origin git@github.com:${GITHUB_REPOSITORY}.git + git add doc + if git commit -m "Deploy docs to ${TARGET_NAME} by GitHub Actions triggered by ${GITHUB_SHA}" + then + git push origin gh-pages + else + echo "Nothing to deploy" + fi From e0d2c1e8c84804e1469686c83ea354cd2348c829 Mon Sep 17 00:00:00 2001 From: Mitsuaki Kawamura Date: Thu, 23 Dec 2021 16:08:17 +0900 Subject: [PATCH 9/9] Unify to HPhi Thu Dec 23 15:58:36 2021 92660825b3e1aac445c13783931d5fd26a4b8d75 BugFix : greenr2k+multi-orbital+TPQ/mVMC case The ordering of average and standard error is not the same as written in the comment. --- tool/CMakeLists.txt | 3 +-- tool/greenr2k.F90 | 28 ++++++++++++++++++++-------- tool/key2lower.c | 7 ------- 3 files changed, 21 insertions(+), 17 deletions(-) delete mode 100644 tool/key2lower.c diff --git a/tool/CMakeLists.txt b/tool/CMakeLists.txt index ae13a4f8..4c225b44 100644 --- a/tool/CMakeLists.txt +++ b/tool/CMakeLists.txt @@ -6,9 +6,8 @@ if(${CMAKE_PROJECT_NAME} STREQUAL "Project") message(FATAL_ERROR "cmake should be executed not for 'src' subdirectory, but for the top directory of mVMC.") endif(${CMAKE_PROJECT_NAME} STREQUAL "Project") -add_library(key2lower STATIC key2lower.c) add_executable(greenr2k greenr2k.F90) -target_link_libraries(greenr2k key2lower ${LAPACK_LIBRARIES}) +target_link_libraries(greenr2k ${LAPACK_LIBRARIES}) install(TARGETS greenr2k RUNTIME DESTINATION bin) # diff --git a/tool/greenr2k.F90 b/tool/greenr2k.F90 index eba207f0..5abfe150 100644 --- a/tool/greenr2k.F90 +++ b/tool/greenr2k.F90 @@ -75,15 +75,21 @@ MODULE fourier_routine ! IMPLICIT NONE ! - INTERFACE - SUBROUTINE key2lower(key) BIND(c) - USE,INTRINSIC :: iso_c_binding - CHARACTER(KIND=C_CHAR) :: key(*) - END SUBROUTINE key2lower - END INTERFACE - ! CONTAINS ! +SUBROUTINE key2lower(key) + CHARACTER(*) :: key + ! + INTEGER :: ii, acode + ! + DO ii = 1, LEN(TRIM(key)) + acode = IACHAR(key(ii:ii)) + IF(65 <= acode .AND. acode <= 90) THEN + key(ii:ii) = ACHAR(acode + 32) + END IF + END DO +END SUBROUTINE key2lower +! ! Read from HPhi/mVMC input files ! SUBROUTINE read_filename() @@ -861,7 +867,13 @@ SUBROUTINE output_cor() END DO ! DO ik = 1, ikk - WRITE(fo,'(1000e15.5)') xk(ik), cor_ave(ik,1:6, 1:norb, 1:norb), cor_err(ik,1:6, 1:norb, 1:norb) + WRITE(fo,'(e15.5)',advance="no") xk(ik) + DO iorb = 1, norb + DO jorb = 1, norb + WRITE(fo,'(24e15.5)',advance="no") cor_ave(ik,1:6, jorb, iorb), cor_err(ik,1:6, jorb, iorb) + END DO + END DO + WRITE(fo,*) END DO ! CLOSE(fo) diff --git a/tool/key2lower.c b/tool/key2lower.c deleted file mode 100644 index f416eade..00000000 --- a/tool/key2lower.c +++ /dev/null @@ -1,7 +0,0 @@ -#include -#include - -void key2lower(char *key){ - unsigned int ii; - for (ii = 0; ii < strlen(key); ii++) key[ii] = tolower(key[ii]); -}