Refactor testscript

.github/workflows/ci.yml

@@ -3,8 +3,8 @@ name: DIRAC-CASPT2-CI-test
 on:
   push:
     paths:
-    # Ref : https://mzqvis6akmakplpmcjx3.hatenablog.com/entry/2021/02/07/134133
-    # Run CI when only source code, build configuration, test files or files related to CI are modified.
+      # Ref : https://mzqvis6akmakplpmcjx3.hatenablog.com/entry/2021/02/07/134133
+      # Run CI when only source code, build configuration, test files or files related to CI are modified.
       - "**.f90"
       - "**.F90"
       - "**.cmake"
@@ -16,8 +16,8 @@ on:
     branches:
       - "main"
     paths:
-    # Ref : https://mzqvis6akmakplpmcjx3.hatenablog.com/entry/2021/02/07/134133
-    # Run CI when only source code, build configuration, test files or files related to CI are modified.
+      # Ref : https://mzqvis6akmakplpmcjx3.hatenablog.com/entry/2021/02/07/134133
+      # Run CI when only source code, build configuration, test files or files related to CI are modified.
       - "**.f90"
       - "**.F90"
       - "**.cmake"
@@ -34,12 +34,14 @@ defaults:
   run:
     shell: bash
 jobs:
-  test-linux-mpiifort:
+  test-linux-intel-mpi:
     timeout-minutes: 60 # Max execution time (min)
     runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        fc: [mpiifort, mpiifx]
     env:
       KEYVERSION: v1 # If you don't want to cache (intel fortran), you should change KEYVERSION.
-      FC: mpiifort # MPI-Intel-Fortran
     steps:
       - uses: actions/checkout@v3
       - name: cache install
@@ -65,11 +67,12 @@ jobs:
           sudo apt-get install -y intel-oneapi-compiler-fortran intel-oneapi-openmp intel-oneapi-mpi intel-oneapi-mpi-devel intel-oneapi-mkl
       - name: Set Intel oneAPI environments
         run: |
-          source /opt/intel/oneapi/setvars.sh
+          source /opt/intel/oneapi/setvars.sh --force
           printenv >> $GITHUB_ENV
       - name: Install cmake
         run: |
           sudo apt-get install -y cmake
+      - run: ${{ matrix.fc }} --version
       - name: Install python
         uses: actions/setup-python@v4
         with:
@@ -79,7 +82,7 @@ jobs:
         run: python -m pip install pytest
       - name: Build source code (parallel)
         run: |
-          ./setup --mpi --omp -j --build
+          ./setup --mpi --omp -j --build --fc ${{ matrix.fc }}
       - name: Run unittest(parallel, run slowonly tests, pull_request)
         if: ${{ github.event_name == 'pull_request' }}
         run: |
@@ -133,7 +136,7 @@ jobs:
         run: |
           source /opt/intel/oneapi/setvars.sh
           printenv >> $GITHUB_ENV
-      - uses: awvwgk/setup-fortran@10d482ae709dc07adfb4ff5d152dc315ec5abbe9 # Fix the commit hash to avoid breaking changes.
+      - uses: fortran-lang/setup-fortran@v1.3
         id: setup-fortran
         with:
           compiler: ${{ matrix.compiler }}
@@ -158,7 +161,7 @@ jobs:
       - name: Run unittest(serial, run normal and slow tests, push to other than main branch)
         if: ${{ github.ref_name != 'main' && github.event_name == 'push' }}
         run: |
-          pytest
+          pytest --omp=2
       - name: Run unittest(serial, run all tests, push to main branch)
         if: ${{ github.ref_name == 'main' && github.event_name == 'push' }}
         run: |

.vscode/extensions.json

@@ -26,6 +26,7 @@
     "EditorConfig.EditorConfig",
     // Python
     "ms-python.python",
-    "ms-python.vscode-pylance"
+    "charliermarsh.ruff",
+    "ms-python.black-formatter"
   ]
 }

.vscode/settings.json

@@ -44,4 +44,23 @@
     ],
     "python.testing.unittestEnabled": false,
     "python.testing.pytestEnabled": true,
+    "[python]": {
+        "editor.codeActionsOnSave": {
+            "source.organizeImports": true
+        },
+        "editor.defaultFormatter": "ms-python.black-formatter",
+        "editor.formatOnSave": true
+    },
+    "black-formatter.args": [
+        "--line-length=180"
+    ],
+    "ruff.lint.args": [
+        "--line-length=180",
+        // FBT001: boolean-type-hint-positional-argument https://docs.astral.sh/ruff/rules/boolean-type-hint-positional-argument/
+        // T201: print https://docs.astral.sh/ruff/rules/print/
+        // PLR2004: magic-value-comparison https://docs.astral.sh/ruff/rules/magic-value-comparison/
+        // S101: use-of-assert https://docs.astral.sh/ruff/rules/use-of-assert/
+        // S603: subprocess-without-shell-equals-true https://docs.astral.sh/ruff/rules/subprocess-without-shell-equals-true/
+        "--ignore=FBT001,T201,PLR2004,S101,S603"
+    ]
 }

CMakeLists.txt

@@ -10,6 +10,7 @@ option(MKL "Enable MKL?" ON)
 
 set(EXECUTABLE_OUTPUT_PATH ${CMAKE_CURRENT_SOURCE_DIR}/bin) # Set executable output path
 set(CMAKE_Fortran_MODULE_DIRECTORY ${PROJECT_BINARY_DIR}/modules) # Set module output path
+
 # Deny In-source build ( Ref : https://github.com/eigenteam/eigen-git-mirror/blob/36b95962756c1fce8e29b1f8bc45967f30773c00/CMakeLists.txt#L7-L9)
 if(${PROJECT_SOURCE_DIR} STREQUAL ${PROJECT_BINARY_DIR})
   message(FATAL_ERROR "In-source builds not allowed. Please make a new directory (called a build directory) and run CMake from there. You may need to remove CMakeCache.txt. ")
@@ -25,32 +26,42 @@ if(MPI)
   add_compile_options(-DHAVE_MPI) # Add MPI preprocessor flag
 endif()
 
-if(CMAKE_Fortran_COMPILER_ID STREQUAL Intel)
-  set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -DINTEL -g -traceback -cpp -i8 -I$ENV{MKLROOT}/include -pad -mp1 -integer-size 64 -unroll -warn nounused -nogen-interface") # "-warn nounused" means "-warn all -warn nounused"
+if(CMAKE_Fortran_COMPILER_ID STREQUAL Intel OR CMAKE_Fortran_COMPILER_ID STREQUAL IntelLLVM)
+  if(CMAKE_Fortran_COMPILER_ID STREQUAL Intel)
+    set(CMAKE_Fortran_FLAGS "-mp1")
+  endif()
+
+  set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -DINTEL -g -traceback -cpp -i8 -I$ENV{MKLROOT}/include -pad -integer-size 64 -unroll -warn nounused -nogen-interface")
   set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -check -debug extended -debug-parameters -warn")
   set(CMAKE_Fortran_FLAGS_RELEASE "-O3")
   link_libraries(-i8)
+
   if(MKL)
     link_libraries(-L$ENV{MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl)
   endif()
+
   if(OPENMP)
     find_package(OpenMP REQUIRED)
     add_compile_options(-qopenmp)
     link_libraries(-qopenmp)
   endif()
 elseif(CMAKE_Fortran_COMPILER_ID STREQUAL GNU)
   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -DGNU -g -fbacktrace -cpp -fdefault-integer-8 -m64 -I$ENV{MKLROOT}/include -Wall -Wno-unused-variable")
+
   # if gfortran version >= 10.0, Use -fallow-argument-mismatch option to treat the mismatch between the actual and dummy arguments as a warning instead of an error.
   # (Ref: https://gcc.gnu.org/gcc-10/changes.html#:~:text=Use%20the%20new%20option%20%2Dfallow%2Dargument%2Dmismatch%20to%20turn%20these%20errors%20into%20warnings)
   if(CMAKE_Fortran_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)
     set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fallow-argument-mismatch")
   endif()
+
   set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -Wall -Wextra -Wimplicit-interface -fPIC -fmax-errors=1 -fcheck=all")
   set(CMAKE_Fortran_FLAGS_RELEASE "-O3")
   link_libraries(-fdefault-integer-8 -m64)
+
   if(MKL)
     link_libraries(-L$ENV{MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_ilp64 -lmkl_core -lmkl_gnu_thread -lgomp -lpthread -lm -ldl)
   endif()
+
   if(OPENMP)
     find_package(OpenMP REQUIRED)
     add_compile_options(-fopenmp)
@@ -59,6 +70,7 @@ elseif(CMAKE_Fortran_COMPILER_ID STREQUAL GNU)
 else()
   message(FATAL_ERROR "Unsupported Fortran compiler: ${CMAKE_Fortran_COMPILER_ID}")
 endif()
+
 add_subdirectory(src)
 add_subdirectory(test)
 configure_file(${PROJECT_SOURCE_DIR}/tools/dcaspt2_input ${EXECUTABLE_OUTPUT_PATH}/dcaspt2 COPYONLY)

README.ja.md

@@ -42,6 +42,7 @@ git clone --depth=1 https://github.com/kohei-noda-qcrg/dirac_caspt2.git
 - [GNU Fortran](https://gcc.gnu.org/fortran/) or [Intel Fortran](https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html) compiler (並列計算をするために並列コンパイラを使うこともできます)
 - [CMake(version ≧ 3.14)](https://cmake.org/)
   - CMakeが計算機に入っていないか、バージョンが古い場合[CMakeのGithub](https://github.com/Kitware/CMake/releases)からビルドするもしくはビルド済みのファイルを解凍して使用してください
+  - ifx又はmpiifxをFortranコンパイラとして使用する場合、[CMakeが3.20.2からifx,mpiifxをサポートしたので](https://cmake.org/cmake/help/latest/release/3.20.html#id3:~:text=The%20Intel%20oneAPI%20Fortran%20compiler%20is%20now%20identified%20as%20IntelLLVM)バージョン3.20.2以上を使用してください
 - [Intel MKL(Math Kernel Library)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl.html)
   - MKLをリンクするため環境変数\$MKLROOTが設定されている必要があります
     \$MKLROOTが設定されているか確認するには、以下のコマンドを実行して環境変数\$MKLROOTが設定されているか確認してください

README.md

@@ -40,6 +40,7 @@ If you want to build this program, you need to have the following compilers, too
 - [GNU Fortran](https://gcc.gnu.org/fortran/) or [Intel Fortran](https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html) compiler (You can use the MPI compiler for parallel calculation)
 - [CMake(version >= 3.14)](https://cmake.org/)
   - If CMake is not installed on your machine or the version is too old, please build CMake or use the pre-built CMake binary from [CMake Github](https://github.com/Kitware/CMake/releases).
+  - If you use ifx or mpiifx as the Fortran compiler, CMake version >= 3.20.2 is required because [CMake supports ifx and mpiifx from version 3.20.2.](https://cmake.org/cmake/help/latest/release/3.20.html#id3:~:text=The%20Intel%20oneAPI%20Fortran%20compiler%20is%20now%20identified%20as%20IntelLLVM)
 - [Intel MKL(Math Kernel Library)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl.html)
   - You need to configure the environment variable \$MKLROOT to link MKL.
     To verify that \$MKLROOT is configured, run the following command

src/diag.f90

@@ -214,7 +214,7 @@ SUBROUTINE rdiag0(n, n0, n1, fa, w)
         do j = n0, n1
             do i = n0, n1
                 if (i /= j .and. (ABS(mat(i, j)) > 1.0d-10)) then
-                    print '(2E13.5,2I3)', mat(i, j), i, j
+                    print '(E13.5,2I3)', mat(i, j), i, j
                 end if
             end do
         end do

src/fock_matrix_of_hf.f90

@@ -28,7 +28,8 @@ SUBROUTINE fock_matrix_of_hf_complex ! TO CALCULATE FOCK MATRIX OF HF STATE, A T
     n = 0
     fock_cmplx = 0.0d+00
 
-!$OMP parallel do private(j,k)
+!$OMP parallel private(i,j,k)
+!$OMP do
     do i = rank + 1, global_act_end, nprocs ! MPI parallelization (Distributed loop: static scheduling, per nprocs)
         do j = i, global_act_end
             fock_cmplx(i, j) = DCMPLX(one_elec_int_r(i, j), one_elec_int_i(i, j))
@@ -42,8 +43,8 @@ SUBROUTINE fock_matrix_of_hf_complex ! TO CALCULATE FOCK MATRIX OF HF STATE, A T
             fock_cmplx(j, i) = DCONJG(fock_cmplx(i, j))
         End do       ! j
     End do          ! i
-
-!$OMP parallel do private(j,k)
+!$OMP end do
+!$OMP do
     do i = rank + global_sec_start, global_sec_end, nprocs ! MPI parallelization (Distributed loop: static scheduling, per nprocs)
         do j = i, global_sec_end
             fock_cmplx(i, j) = DCMPLX(one_elec_int_r(i, j), one_elec_int_i(i, j))
@@ -58,6 +59,9 @@ SUBROUTINE fock_matrix_of_hf_complex ! TO CALCULATE FOCK MATRIX OF HF STATE, A T
 
         End do       ! j
     End do          ! i
+!$OMP end do
+!$OMP end parallel
+
 #ifdef HAVE_MPI
     call allreduce_wrapper(mat=fock_cmplx(1:nmo, 1:nmo))
 #endif
@@ -115,7 +119,8 @@ SUBROUTINE fock_matrix_of_hf_real ! TO CALCULATE FOCK MATRIX OF HF STATE, A TEST
     n = 0
     fock_real = 0.0d+00
 
-!$OMP parallel do private(j,k)
+!$OMP parallel private(i,j,k)
+!$OMP do
     do i = rank + 1, global_act_end, nprocs ! MPI parallelization (Distributed loop: static scheduling, per nprocs)
         do j = i, global_act_end
             fock_real(i, j) = one_elec_int_r(i, j)
@@ -129,8 +134,8 @@ SUBROUTINE fock_matrix_of_hf_real ! TO CALCULATE FOCK MATRIX OF HF STATE, A TEST
             fock_real(j, i) = fock_real(i, j)
         End do       ! j
     End do          ! i
-
-!$OMP parallel do private(j,k)
+!$OMP end do
+!$OMP do
     do i = rank + global_sec_start, global_sec_end, nprocs ! MPI parallelization (Distributed loop: static scheduling, per nprocs)
         do j = i, global_sec_end
             fock_real(i, j) = one_elec_int_r(i, j)
@@ -145,6 +150,9 @@ SUBROUTINE fock_matrix_of_hf_real ! TO CALCULATE FOCK MATRIX OF HF STATE, A TEST
 
         End do       ! j
     End do          ! i
+!$OMP end do
+!$OMP end parallel
+
 #ifdef HAVE_MPI
     call allreduce_wrapper(mat=fock_real(1:nmo, 1:nmo))
 #endif

src/fockcasci.f90

@@ -36,7 +36,7 @@ SUBROUTINE fockcasci_complex ! TO MAKE FOCK MATRIX for CASCI state
     fock_cmplx(:, :) = 0.0d+00
 
     if (rank == 0) print *, 'enter building fock matrix'
-!$OMP parallel private(i,j,k,l,dr,di,dens)
+!$OMP parallel private(i,j,k,l,dr,di,dens,kact,lact)
 !$OMP do schedule(dynamic,2)
     do i = rank + 1, global_act_end, nprocs ! MPI parallelization (Distributed loop: static scheduling, per nprocs)
         do j = i, global_act_end
@@ -135,7 +135,7 @@ SUBROUTINE fockcasci_real ! TO MAKE FOCK MATRIX for CASCI state
     fock_real(:, :) = 0.0d+00
 
     if (rank == 0) print *, 'enter building fock matrix'
-!$OMP parallel private(i,j,k,l,dr)
+!$OMP parallel private(i,j,k,l,dr,kact,lact)
 !$OMP do schedule(dynamic,2)
     do i = rank + 1, global_act_end, nprocs ! MPI parallelization (Distributed loop: static scheduling, per nprocs)
         do j = i, global_act_end

src/module_intra.f90

@@ -272,10 +272,10 @@ SUBROUTINE intra_1_complex(spi, spj, spk, spl, fname)
         call open_unformatted_file(unit=unit_int2_subspace, file=trim(fname), status='old', optional_action='write')
         call write_traint2_to_disk_fourth(ii, ie, ji, je, ki, ke, li, le, traint2, cutoff_threshold, unit_int2_subspace)
         close (unit_int2_subspace)
-        deallocate (traint2); Call memminus(KIND(traint2), SIZE(traint2), 2)
+        Call memminus(KIND(traint2), SIZE(traint2), 2); deallocate (traint2)
 
-        deallocate (indsym); Call memminus(KIND(indsym), SIZE(indsym), 1)
-        deallocate (nsym); Call memminus(KIND(nsym), SIZE(nsym), 1)
+        Call memminus(KIND(indsym), SIZE(indsym), 1); deallocate (indsym)
+        Call memminus(KIND(nsym), SIZE(nsym), 1); deallocate (nsym)
 
     end subroutine intra_1_complex
 
@@ -502,10 +502,10 @@ SUBROUTINE intra_1_real(spi, spj, spk, spl, fname)
         call open_unformatted_file(unit=unit_int2_subspace, file=trim(fname), status='old', optional_action='write')
         call write_traint2_to_disk_fourth(ii, ie, ji, je, ki, ke, li, le, traint2, cutoff_threshold, unit_int2_subspace)
         close (unit_int2_subspace)
-        deallocate (traint2); Call memminus(KIND(traint2), SIZE(traint2), 1)
+        Call memminus(KIND(traint2), SIZE(traint2), 1); deallocate (traint2)
 
-        deallocate (indsym); Call memminus(KIND(indsym), SIZE(indsym), 1)
-        deallocate (nsym); Call memminus(KIND(nsym), SIZE(nsym), 1)
+        Call memminus(KIND(indsym), SIZE(indsym), 1); deallocate (indsym)
+        Call memminus(KIND(nsym), SIZE(nsym), 1); deallocate (nsym)
 
     end subroutine intra_1_real
 
@@ -771,9 +771,9 @@ SUBROUTINE intra_2_complex(spi, spj, spk, spl, fname)
         call open_unformatted_file(unit=unit_int2_subspace, file=trim(fname), status='old', optional_action='write')
         call write_traint2_to_disk_fourth(ii, ie, ji, je, ki, ke, li, le, traint2, cutoff_threshold, unit_int2_subspace)
         close (unit_int2_subspace)
-        deallocate (traint2); Call memminus(KIND(traint2), SIZE(traint2), 2)
-        deallocate (indsym); Call memminus(KIND(indsym), SIZE(indsym), 1)
-        deallocate (nsym); Call memminus(KIND(nsym), SIZE(nsym), 1)
+        Call memminus(KIND(traint2), SIZE(traint2), 2); deallocate (traint2)
+        Call memminus(KIND(indsym), SIZE(indsym), 1); deallocate (indsym)
+        Call memminus(KIND(nsym), SIZE(nsym), 1); deallocate (nsym)
 
     end subroutine intra_2_complex
 
@@ -1039,9 +1039,9 @@ SUBROUTINE intra_2_real(spi, spj, spk, spl, fname)
         call open_unformatted_file(unit=unit_int2_subspace, file=trim(fname), status='old', optional_action='write')
         call write_traint2_to_disk_fourth(ii, ie, ji, je, ki, ke, li, le, traint2, cutoff_threshold, unit_int2_subspace)
         close (unit_int2_subspace)
-        deallocate (traint2); Call memminus(KIND(traint2), SIZE(traint2), 1)
-        deallocate (indsym); Call memminus(KIND(indsym), SIZE(indsym), 1)
-        deallocate (nsym); Call memminus(KIND(nsym), SIZE(nsym), 1)
+        Call memminus(KIND(traint2), SIZE(traint2), 1); deallocate (traint2)
+        Call memminus(KIND(indsym), SIZE(indsym), 1); deallocate (indsym)
+        Call memminus(KIND(nsym), SIZE(nsym), 1); deallocate (nsym)
 
     end subroutine intra_2_real
 
@@ -1309,9 +1309,9 @@ SUBROUTINE intra_3_complex(spi, spj, spk, spl, fname)
         close (unit_int2_subspace)
 
         if (rank == 0) print *, 'read and write file properly. filename : ', trim(fname)
-        deallocate (traint2); Call memminus(KIND(traint2), SIZE(traint2), 2)
-        deallocate (indsym); Call memminus(KIND(indsym), SIZE(indsym), 1)
-        deallocate (nsym); Call memminus(KIND(nsym), SIZE(nsym), 1)
+        Call memminus(KIND(traint2), SIZE(traint2), 2); deallocate (traint2)
+        Call memminus(KIND(indsym), SIZE(indsym), 1); deallocate (indsym)
+        Call memminus(KIND(nsym), SIZE(nsym), 1); deallocate (nsym)
 
     end subroutine intra_3_complex
 
@@ -1579,9 +1579,9 @@ SUBROUTINE intra_3_real(spi, spj, spk, spl, fname)
         close (unit_int2_subspace)
 
         if (rank == 0) print *, 'read and write file properly. filename : ', trim(fname)
-        deallocate (traint2); Call memminus(KIND(traint2), SIZE(traint2), 1)
-        deallocate (indsym); Call memminus(KIND(indsym), SIZE(indsym), 1)
-        deallocate (nsym); Call memminus(KIND(nsym), SIZE(nsym), 1)
+        Call memminus(KIND(traint2), SIZE(traint2), 1); deallocate (traint2)
+        Call memminus(KIND(indsym), SIZE(indsym), 1); deallocate (indsym)
+        Call memminus(KIND(nsym), SIZE(nsym), 1); deallocate (nsym)
 
     end subroutine intra_3_real