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 ${GITHUB_SHA}" + then + git push origin gh-pages + else + echo "Nothing to deploy" + fi diff --git a/dist.sh b/dist.sh index dc794ac8..28ef1792 100755 --- a/dist.sh +++ b/dist.sh @@ -34,7 +34,7 @@ rm -rf build-docs # Make archive git-archive-all \ - --extra=doc/mVMC_ja.pdf \ - --extra=doc/mVMC_en.pdf \ + --extra=doc/mVMC-${vid}_ja.pdf \ + --extra=doc/mVMC-${vid}_en.pdf \ --prefix=mVMC-${vid} \ mVMC-${vid}.tar.gz 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/en/source/intro.rst b/doc/en/source/intro.rst index d7a04853..68d2631c 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 --------- @@ -98,6 +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) @@ -117,18 +123,21 @@ 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 - (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) @@ -156,9 +165,9 @@ Operating environment mVMC is tested in the following platform: -- The supercomputer system-B “sekirei”S in ISSP +- The supercomputer system-B sekirei in ISSP -- K computer +- The supercomputer system-C enaga in ISSP - OpenMPI + Intel Compiler + MKL 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/doc/ja/source/intro.rst b/doc/ja/source/intro.rst index 0739a19e..ea86ddfa 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 @@ -92,6 +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) @@ -110,13 +115,15 @@ 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) + - 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) @@ -135,9 +142,9 @@ 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」 -- 京コンピューター +- 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」 - OpenMPI + Intel Compiler + MKL 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 ${sc_lib}) endforeach(sc_lib) diff --git a/src/mVMC/include/version.h b/src/mVMC/include/version.h index 38ed5f8d..0e89e120 100644 --- a/src/mVMC/include/version.h +++ b/src/mVMC/include/version.h @@ -28,7 +28,7 @@ along with this program. If not, see http://www.gnu.org/licenses/. /* Semantic Versioning http://semver.org */ /* ..- */ #define VERSION_MAJOR 1 -#define VERSION_MINOR 1 +#define VERSION_MINOR 2 #define VERSION_PATCH 0 #define VERSION_PRERELEASE "" /* "alpha", "beta.1", etc. */ diff --git a/tool/CMakeLists.txt b/tool/CMakeLists.txt index ae13a4f8..4c225b44 100644 --- a/tool/CMakeLists.txt +++ b/tool/CMakeLists.txt @@ -6,9 +6,8 @@ if(${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]); -}