多軌道系で列の並び順がコメントで書かれているものと違う

.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/[email protected]
+
+    - 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: "[email protected]"
+        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 "${GIT_EMAIL}"
+          git remote set-url origin [email protected]:${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

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

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.

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
 

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.

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
 

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)

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 */
 /* <major>.<minor>.<patch>-<prerelease> */
 #define VERSION_MAJOR  1
-#define VERSION_MINOR  1
+#define VERSION_MINOR  2
 #define VERSION_PATCH  0
 #define VERSION_PRERELEASE  "" /* "alpha", "beta.1", etc. */
 

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)
 #

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)