Workflows

.github/workflows/test-build.yml

@@ -147,60 +147,46 @@ jobs:
         name: test-report-ubuntu-debug
         path: _build_hpc/test-suite.log
 
-#  x86_macos:
+  macos:
-#
+
-#    runs-on: macos-latest
+    runs-on: macos-12
-#    name: x86 MacOS latest
+    name: x86 MacOS 12
-#
+
-#    steps:
+    steps:
-#    - uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791
+    - uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791
-#    - name: install dependencies
+
-#      run: brew install emacs hdf5 automake pkg-config
+    - name: Install dependencies
-#
+      run: |
-#    - name: Symlink gfortran (macOS)
+         brew install emacs
-#      if: runner.os == 'macOS'
+         brew install automake
-#      run: |
+         brew install hdf5
-#        # make sure gfortran is available
+         brew --prefix hdf5
-#        # https://github.com/actions/virtual-environments/issues/2524
+
-#        # https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml
+    - name: Install the latest TREXIO from the GitHub clone
-#        sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran
+      run: |
-#        sudo mkdir /usr/local/gfortran
+        git clone https://github.com/TREX-CoE/trexio.git
-#        sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib
+        cd trexio
-#        gfortran --version
+        ./autogen.sh
-#
+        ./configure FC=gfortran-12 --enable-silent-rules
-#    - name: Install the latest TREXIO from the GitHub clone
+        make -j 4
-#      run: |
+        sudo make install
-#        git clone https://github.com/TREX-CoE/trexio.git
+
-#        cd trexio
+    - name: Compile QMCkl in HPC mode
-#        ./autogen.sh
+      run: |
-#        ./configure --prefix=${PWD}/_install --enable-silent-rules
+        ./autogen.sh
-#        make -j 4
+        mkdir _build_hpc
-#        make install
+        cd _build_hpc
-#
+        ../configure --enable-hpc FC=gfortran-12
-#    - name: Test TREXIO
+        make -j2
-#      run: make -j 4 check
+
-#      working-directory: trexio
+    - name: Run test
-#
+      run: make -j2 check
-#    - name: Archive TREXIO test log file
+      working-directory: _build_hpc
-#      if: failure()
+
-#      uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2
+    - name: Archive test log file
-#      with:
+      if: failure()
-#        name: test-report-trexio-macos
+      uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2
-#        path: trexio/test-suite.log
+      with:
-#
+        name: test-report-macos-x86
-#    - name: Build QMCkl
+        path: _build_hpc/test-suite.log
-#      run: |
+
-#        export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH
-#        ./autogen.sh
-#        ./configure CC=gcc-10 FC=gfortran-10 --enable-silent-rules
-#        make -j 4
-#
-#    - name: Run test
-#      run: make -j 4 check
-#
-#    - name: Archive test log file
-#      if: failure()
-#      uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2
-#      with:
-#        name: test-report-macos
-#        path: test-suite.log

org/qmckl_examples.org

@@ -490,6 +490,17 @@ Execution time :  5.608000 seconds
     printf("\n");
   }
 
+  // Clean-up and exit
+  free(mo_value);
+  free(overlap);
+
+  rc = qmckl_context_destroy(context);
+  if (rc != QMCKL_SUCCESS) {
+    fprintf(stderr, "Error destroying context)\n");
+    exit(1);
+  }
+
+  return 0;
 }
    #+end_src
 
@@ -499,6 +510,176 @@ Execution time :  5.608000 seconds
  200 0.039017 -0.013066 -0.000000 -0.001935 -0.000000 -0.003829 -0.000000 0.000996 -0.000000 0.000000 -0.003733 0.000000 0.000065 -0.000000 -0.000000 -0.002220 -0.000000 -0.001961 0.000000 0.000000 -0.004182 0.000000 -0.000000 -0.000165 -0.002445 0.000000 -0.000000 0.000000 0.001985 0.000000 0.001685 -0.000000 -0.002899 0.000000 0.000000 0.000000 -0.000000 0.002591 0.000000 -0.000000 0.000000 0.002385 0.000000 -0.011086 0.000000 -0.003885 0.000000 -0.000000 0.003602 -0.000000 0.000000 -0.003241 0.000000 0.000000 0.002613 -0.007344 -0.000000 -0.000000 0.000000 0.000017 0.000000 0.000000 0.000000 -0.008719 0.000000 -0.001358 -0.003233 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.003778 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.001190 0.000000 0.000000 -0.000000 0.005578 -0.000000 -0.001502 0.003899 -0.000000 -0.000000 0.000000 -0.003291 -0.001775 -0.000000 -0.002374 0.000000 -0.000000 -0.000000 -0.000000 -0.001290 -0.000000 0.002178 0.000000 0.000000 0.000000 -0.001252 0.000000 -0.000000 -0.000926 0.000000 -0.000000 -0.013130 -0.000000 0.012124 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.025194 0.000343 -0.000000 0.000000 -0.000000 -0.004421 0.000000 0.000000 -0.000599 -0.000000 0.005289 0.000000 -0.000000 0.012826 -0.000000 0.000000 0.006190 0.000000 0.000000 -0.000000 0.000000 -0.000321 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001499 -0.006629 0.000000 0.000000 0.000000 -0.000000 0.008737 -0.000000 0.006880 0.000000 -0.001851 -0.000000 -0.000000 0.000000 -0.007464 0.000000 0.010298 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000540 0.000000 -0.006616 -0.000000 0.000000 -0.002927 -0.000000 0.000000 0.010352 0.000000 -0.003103 -0.000000 -0.007640 -0.000000 -0.000000 0.005302 0.000000 0.000000 -0.000000 -0.000000 -0.010181 0.000000 -0.001108 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000998 -0.009754 0.013562 0.000000 -0.000000 0.887510
    #+end_example
 
+   
+** Fortran
+   Here is the same piece of code translated in Fortran
+   #+begin_src f90
+#include <qmckl_f.F90>
+
+program main
+  use iso_c_binding
+  use qmckl
+  implicit none
+
+  ! Declare variables
+  integer :: argc
+  character(128) :: trexio_filename, err_msg
+  integer(qmckl_exit_code) :: rc
+  integer(qmckl_context) :: context
+  integer*8 :: nucl_num, mo_num, point_num
+  double precision, allocatable :: nucl_coord(:,:)
+  integer*8  :: nx(3)
+  double precision, dimension(3) :: shift, step, rmin, rmax
+  double precision, allocatable :: mo_value(:,:), overlap(:,:), point(:), linspace(:,:)
+  double precision :: before, after, dr
+  integer*8 :: i,j,k,m
+
+  ! Initialize variables
+  err_msg = ' ' 
+  argc = command_argument_count()
+  if (argc /= 1) then
+    print *, "Usage: ./program <TREXIO filename>"
+    stop -1
+  end if
+  call get_command_argument(1, trexio_filename)
+  rc = QMCKL_SUCCESS
+
+  ! Create a QMCkl context
+  context = qmckl_context_create()
+
+  ! Read the TREXIO file into the context
+  rc = qmckl_trexio_read(context, trim(trexio_filename), len(trexio_filename)*1_8)
+  if (rc /= QMCKL_SUCCESS) then
+    call qmckl_string_of_error(rc, err_msg)
+    write(*,*) "Error reading TREXIO file:", err_msg
+    stop -1
+  end if
+
+  ! Retrieve the number of nuclei
+  rc = qmckl_get_nucleus_num(context, nucl_num)
+  if (rc /= QMCKL_SUCCESS) then
+    call qmckl_string_of_error(rc, err_msg)
+    write(*,*) "Error getting nucl_num:", err_msg
+    stop -1
+  end if
+
+  ! Retrieve the nuclear coordinates
+  allocate(nucl_coord(3, nucl_num))
+  rc = qmckl_get_nucleus_coord(context, 'N', nucl_coord, nucl_num * 3_8)
+  if (rc /= QMCKL_SUCCESS) then
+    call qmckl_string_of_error(rc, err_msg)
+    write(*,*) "Error getting nucl_coord:", err_msg
+    stop -1
+  end if
+
+  ! Retrieve the number of MOs
+  rc = qmckl_get_mo_basis_mo_num(context, mo_num)
+  if (rc /= QMCKL_SUCCESS) then
+    call qmckl_string_of_error(rc, err_msg)
+    write(*,*) "Error getting mo_num:", err_msg
+    stop -1
+  end if
+
+  ! Initialize grid points for the calculation
+  nx = (/ 120, 120, 120 /)
+  shift = (/ 5.d0, 5.d0, 5.d0 /)
+  point_num = nx(1) * nx(2) * nx(3)
+
+  ! Initialize rmin and rmax
+  rmin = nucl_coord(:,1)
+  rmax = nucl_coord(:,1)
+
+  ! Update rmin and rmax based on nucl_coord
+  do i = 1, 3
+    do j = 1, nucl_num
+      rmin(i) = min(nucl_coord(i,j), rmin(i))
+      rmax(i) = max(nucl_coord(i,j), rmax(i))
+    end do
+  end do
+
+  ! Apply shift
+  rmin = rmin - shift
+  rmax = rmax + shift
+
+  ! Initialize linspace and step
+  allocate(linspace(3, maxval(nx)))
+
+  do i = 1, 3
+    step(i) = (rmax(i) - rmin(i)) / real(nx(i) - 1, 8)
+    do j = 1, nx(i)
+      linspace(i, j) = rmin(i) + (j - 1) * step(i)
+    end do
+  end do
+
+  ! Initialize point array
+  allocate(point(3 * point_num))
+  m = 1
+  do i = 1, nx(1)
+    do j = 1, nx(2)
+      do k = 1, nx(3)
+        point(m) = linspace(1, i); m = m + 1
+        point(m) = linspace(2, j); m = m + 1
+        point(m) = linspace(3, k); m = m + 1
+      end do
+    end do
+  end do
+
+  deallocate(linspace)
+
+
+  ! Set points in QMCKL context
+  rc = qmckl_set_point(context, 'N', point_num, point, point_num * 3)
+  if (rc /= QMCKL_SUCCESS) then
+    call qmckl_string_of_error(rc, err_msg)
+    write(*,*) "Error setting point:", err_msg
+    stop -1
+  end if
+
+
+
+
+  ! Perform the actual calculation and measure the time taken
+  call cpu_time(before)
+  allocate(mo_value(point_num, mo_num))
+  rc = qmckl_get_mo_basis_mo_value(context, mo_value, point_num * mo_num)
+  if (rc /= QMCKL_SUCCESS) then
+    call qmckl_string_of_error(rc, err_msg)
+    write(*,*) "Error getting mo_value:", err_msg
+    stop
+  end if
+  call cpu_time(after)
+
+  write(*,*) "Number of MOs:", mo_num
+  write(*,*) "Number of grid points:", point_num
+  write(*,*) "Execution time:", (after - before), "seconds"
+
+  ! Compute the overlap matrix
+  dr = step(1) * step(2) * step(3)
+
+  allocate(overlap(mo_num, mo_num))
+  rc = qmckl_dgemm(context, 'N', 'T', mo_num, mo_num, point_num, dr, &
+                   mo_value, mo_num, mo_value, mo_num, 0.d0, overlap, mo_num)
+
+  ! Print the overlap matrix
+  do i = 1, mo_num
+    write(*,'(i4)', advance='no') i
+    do j = 1, mo_num
+      write(*,'(f8.4)', advance='no') overlap(i, j)
+    end do
+    write(*,*)
+  end do
+
+  ! Clean-up and exit
+  deallocate(mo_value, overlap)
+  rc = qmckl_context_destroy(context)
+  if (rc /= QMCKL_SUCCESS) then
+    call qmckl_string_of_error(rc, err_msg)
+    write(*,*) "Error destroying context:", err_msg
+    stop -1
+  end if
+
+end program main
+   #+end_src
 * Fortran
 ** Checking errors