Add Hermitian support for shot-noise & LAPACK linking

.github/CHANGELOG.md

@@ -2,6 +2,9 @@
 
 ### New features since last release
 
+* Add Hermitian observable support for shot-noise measurement and Lapack support.
+  [(#569)](https://github.com/PennyLaneAI/pennylane-lightning/pull/569)
+
 ### Breaking changes
 
 ### Improvements
@@ -14,6 +17,7 @@
 
 This release contains contributions from (in alphabetical order):
 
+Shuli Shu
 
 ---
 

.github/workflows/tests_gpu_cu11.yml

@@ -118,13 +118,15 @@ jobs:
       - name: Install required packages
         run: |
           python -m pip install ninja cmake custatevec-cu11
+          sudo apt-get -y -q install liblapack-dev
 
       - name: Build and run unit tests
         run: |
           cd main
           cmake . -BBuild \
             -DCUQUANTUM_SDK=$(python -c "import site; print( f'{site.getsitepackages()[0]}/cuquantum')")\
             -DBUILD_TESTS=ON \
+            -DENABLE_LAPACK=ON \
             -DENABLE_PYTHON=OFF \
             -DPL_BACKEND=${{ matrix.pl_backend }} \
             -DCMAKE_CXX_COMPILER=$(which g++-$GCC_VERSION) \

.github/workflows/tests_linux.yml

@@ -47,13 +47,14 @@ jobs:
         uses: actions/checkout@v3
 
       - name: Install dependencies
-        run: echo ${{ github.event_name }} && sudo apt-get update && sudo apt-get -y -q install cmake gcc-$GCC_VERSION  g++-$GCC_VERSION  ninja-build gcovr lcov
+        run: echo ${{ github.event_name }} && sudo apt-get update && sudo apt-get -y -q install cmake gcc-$GCC_VERSION  g++-$GCC_VERSION liblapack-dev ninja-build gcovr lcov
 
       - name: Build and run unit tests
         run: |
             cmake . -BBuild -G Ninja \
               -DCMAKE_BUILD_TYPE=Debug \
               -DBUILD_TESTS=ON \
+              -DENABLE_LAPACK=ON \
               -DENABLE_PYTHON=OFF \
               -DPL_BACKEND=${{ matrix.pl_backend }} \
               -DCMAKE_CXX_COMPILER=$(which g++-$GCC_VERSION) \
@@ -197,7 +198,7 @@ jobs:
         uses: actions/checkout@v3
 
       - name: Install dependencies
-        run: sudo apt-get update && sudo apt-get -y -q install cmake gcc-$GCC_VERSION  g++-$GCC_VERSION  libopenblas-dev ninja-build gcovr lcov
+        run: sudo apt-get update && sudo apt-get -y -q install cmake gcc-$GCC_VERSION  g++-$GCC_VERSION liblapack-dev libopenblas-dev ninja-build gcovr lcov
 
       - name: Build and run unit tests
         run: |
@@ -207,6 +208,62 @@ jobs:
               -DENABLE_BLAS=ON \
               -DPL_BACKEND=${{ matrix.pl_backend }} \
               -DBUILD_TESTS=ON \
+              -DENABLE_LAPACK=ON \
+              -DCMAKE_CXX_COMPILER=$(which g++-$GCC_VERSION) \
+              -DENABLE_COVERAGE=ON
+            cmake --build ./Build
+            cd ./Build
+            mkdir -p ./tests/results
+            for file in *runner ; do ./$file --order lex --reporter junit --out ./tests/results/report_$file.xml; done;
+            lcov --directory . -b ../pennylane_lightning/core/src --capture --output-file coverage.info
+            lcov --remove coverage.info '/usr/*' --output-file coverage.info
+            mv coverage.info coverage-${{ github.job }}-${{ matrix.pl_backend }}-Lapack.info
+
+      - name: Upload test results
+        uses: actions/upload-artifact@v3
+        if: always()
+        with:
+          name: ubuntu-tests-reports-${{ github.job }}-${{ matrix.pl_backend }}-Lapack
+          path: ./Build/tests/results/
+          if-no-files-found: error
+
+      - name: Upload code coverage results
+        uses: actions/upload-artifact@v3
+        with:
+          name: ubuntu-codecov-results-cpp
+          path: ./Build/coverage-${{ github.job }}-${{ matrix.pl_backend }}-Lapack.info
+          if-no-files-found: error
+
+  cpptestswithOpenBLASNoLAPACK:
+    if: ${{ !contains(fromJSON('["schedule", "workflow_dispatch"]'), github.event_name) }}
+    strategy:
+      matrix:
+        os: [ubuntu-22.04]
+        pl_backend: ["lightning_qubit"]
+    timeout-minutes: 30
+    name: C++ tests (OpenBLAS without LAPACK)
+    runs-on: ${{ matrix.os }}
+
+    steps:
+      - uses: actions/setup-python@v4
+        name: Install Python
+        with:
+          python-version: '3.9'
+
+      - name: Checkout PennyLane-Lightning
+        uses: actions/checkout@v3
+
+      - name: Install dependencies
+        run: sudo apt-get update && sudo apt-get -y -q install cmake gcc-$GCC_VERSION  g++-$GCC_VERSION liblapack-dev libopenblas-dev ninja-build gcovr lcov
+
+      - name: Build and run unit tests
+        run: |
+            cmake . -BBuild -G Ninja \
+              -DCMAKE_BUILD_TYPE=Debug \
+              -DENABLE_PYTHON=OFF \
+              -DPL_BACKEND=${{ matrix.pl_backend }} \
+              -DBUILD_TESTS=ON \
+              -DENABLE_LAPACK=OFF \
               -DCMAKE_CXX_COMPILER=$(which g++-$GCC_VERSION) \
               -DENABLE_COVERAGE=ON
             cmake --build ./Build
@@ -370,13 +427,14 @@ jobs:
           cp -rf ${{ github.workspace}}/Kokkos_install/${{ matrix.exec_model }}/* Kokkos/
 
       - name: Install dependencies
-        run: sudo apt-get update && sudo apt-get -y -q install cmake gcc-$GCC_VERSION  g++-$GCC_VERSION  ninja-build gcovr lcov
+        run: sudo apt-get update && sudo apt-get -y -q install cmake gcc-$GCC_VERSION  g++-$GCC_VERSION liblapack-dev ninja-build gcovr lcov
 
       - name: Build and run unit tests
         run: |
             cmake . -BBuild -G Ninja \
               -DCMAKE_BUILD_TYPE=Debug \
               -DBUILD_TESTS=ON \
+              -DENABLE_LAPACK=ON \
               -DENABLE_PYTHON=OFF \
               -DCMAKE_PREFIX_PATH=${{ github.workspace }}/Kokkos \
               -DPL_BACKEND=${{ matrix.pl_backend }} \
@@ -548,7 +606,7 @@ jobs:
 
   upload-to-codecov-linux-python:
     needs: [pythontests, pythontestswithOpenBLAS, pythontestswithKokkos]
-    name: Upload coverage data to codecov
+    name: Upload python coverage data to codecov
     runs-on: ubuntu-latest
     steps:
       - name: Checkout
@@ -575,8 +633,8 @@ jobs:
           token: ${{ secrets.CODECOV_TOKEN }}
 
   upload-to-codecov-linux-cpp:
-    needs: [cpptests, cpptestswithOpenBLAS, cpptestswithKokkos]
-    name: Upload coverage data to codecov
+    needs: [cpptests, cpptestswithOpenBLAS, cpptestswithOpenBLASNoLAPACK, cpptestswithKokkos]
+    name: Upload cpp coverage data to codecov
     runs-on: ubuntu-latest
     steps:
       - name: Checkout
@@ -630,13 +688,15 @@ jobs:
           cp -rf ${{ github.workspace}}/Kokkos_install/${{ matrix.exec_model }}/* Kokkos/
 
       - name: Install dependencies
-        run: sudo apt-get update && sudo apt-get -y -q install cmake gcc-$GCC_VERSION  g++-$GCC_VERSION  ninja-build gcovr lcov
+        run: sudo apt-get update && sudo apt-get -y -q install cmake gcc-$GCC_VERSION  g++-$GCC_VERSION liblapack-dev ninja-build gcovr lcov
 
       - name: Build and run unit tests
         run: |
+            set -x
             cmake . -BBuild -G Ninja \
               -DCMAKE_BUILD_TYPE=Debug \
               -DBUILD_TESTS=ON \
+              -DENABLE_LAPACK=ON \
               -DENABLE_PYTHON=OFF \
               -DCMAKE_PREFIX_PATH=${{ github.workspace }}/Kokkos \
               -DPL_BACKEND="lightning_qubit;lightning_kokkos" \
@@ -645,6 +705,7 @@ jobs:
             cd ./Build
             mkdir -p ./tests/results_multiple_backends
             for file in *runner ; do ./$file --order lex --reporter junit --out ./tests/results_multiple_backends/report_$file.xml; done;
+            set +x
 
       - name: Upload test results
         uses: actions/upload-artifact@v3

.github/workflows/tests_linux_x86_mpi_gpu.yml

@@ -93,6 +93,7 @@ jobs:
         run: |
           python -m pip install -r requirements-dev.txt
           python -m pip install cmake custatevec-cu11
+          sudo apt-get -y -q install liblapack-dev
 
       - name: Validate GPU version and installed compiler
         run: |
@@ -120,6 +121,7 @@ jobs:
             -DCMAKE_BUILD_TYPE=Debug \
             -DENABLE_COVERAGE=ON \
             -DBUILD_TESTS=ON \
+            -DENABLE_LAPACK=ON \
             -DCMAKE_CXX_COMPILER=mpicxx \
             -DCMAKE_CUDA_COMPILER="/usr/local/cuda/bin/nvcc" \
             -DCMAKE_CUDA_ARCHITECTURES="86" \

.github/workflows/tests_windows.yml

@@ -22,7 +22,7 @@ concurrency:
 jobs:
   cpptests:
     if: ${{ !contains(fromJSON('["schedule", "workflow_dispatch"]'), github.event_name) }}
-    timeout-minutes: 30
+    timeout-minutes: 45
     name: C++ tests (Windows)
     runs-on: ${{ matrix.os }}
     strategy:
@@ -38,6 +38,13 @@ jobs:
         with:
           arch: amd64
 
+      - name: Install lapack with vcpkg
+        run: |
+          git clone --quiet --recursive https://github.com/microsoft/vcpkg.git
+          cd vcpkg
+          .\bootstrap-vcpkg.bat
+          vcpkg install lapack
+
       - name: Setup OpenCppCoverage and add to PATH
         run: |
           choco install OpenCppCoverage -y
@@ -51,6 +58,8 @@ jobs:
               -DENABLE_PYTHON=OFF `
               -DENABLE_GATE_DISPATCHER=OFF `
               -DPL_BACKEND=${{ matrix.pl_backend }} `
+              -DENABLE_LAPACK=ON `
+              -DCMAKE_TOOLCHAIN_FILE=D:/a/pennylane-lightning/pennylane-lightning/vcpkg/scripts/buildsystems/vcpkg.cmake `
               -DENABLE_WARNINGS=OFF
             cmake --build .\Build --config Debug
             mkdir -p .\Build\tests\results
@@ -169,13 +178,13 @@ jobs:
     runs-on: ${{ matrix.os }}
 
     steps:
-      - name: Restoring cached dependencies
+      - name: Restoring cached Kokkos
         id: kokkos-cache
         uses: actions/cache@v3
         with:
           path: D:\a\install_dir\${{ matrix.exec_model }}
           key: ${{ matrix.os }}-kokkos${{ matrix.kokkos_version }}-${{ matrix.exec_model }}-Debug
-
+      
       - name: Checkout PennyLane-Lightning
         uses: actions/checkout@v3
 
@@ -189,6 +198,13 @@ jobs:
         uses: ilammy/msvc-dev-cmd@v1
         with:
           arch: amd64
+
+      - name: Install lapack with vcpkg
+        run: |
+          git clone --quiet --recursive https://github.com/microsoft/vcpkg.git
+          cd vcpkg
+          .\bootstrap-vcpkg.bat
+          vcpkg install lapack
 
       - name: Enable long paths
         run: |
@@ -208,8 +224,10 @@ jobs:
               -DENABLE_PYTHON=OFF `
               -DENABLE_GATE_DISPATCHER=OFF `
               -DCMAKE_PREFIX_PATH=D:\a\pennylane-lightning\pennylane-lightning\Kokkos `
+              -DCMAKE_TOOLCHAIN_FILE=D:/a/pennylane-lightning/pennylane-lightning/vcpkg/scripts/buildsystems/vcpkg.cmake `
               -DENABLE_OPENMP=OFF `
               -DPL_BACKEND=${{ matrix.pl_backend }} `
+              -DENABLE_LAPACK=ON `
               -DENABLE_WARNINGS=OFF -T clangcl
             cmake --build .\Build --config Debug -- /p:UseMultiToolTask=true /p:EnforceProcessCountAcrossBuilds=true /p:MultiProcMaxCount=2
             mkdir -p .\Build\tests\results

CMakeLists.txt

@@ -46,6 +46,7 @@ option(ENABLE_COVERAGE "Enable code coverage" OFF)
 option(ENABLE_WARNINGS "Enable warnings" ON)
 option(ENABLE_NATIVE "Enable native CPU build tuning" OFF)
 option(ENABLE_PYTHON "Enable compilation of the Python module" ON)
+option(ENABLE_LAPACK "Enable compilation of LAPACK" OFF)
 
 # OpenMP
 find_package(OpenMP)

README.rst

@@ -277,8 +277,8 @@ Then Lightning-GPU with MPI support can then be installed with ``pip``:
     CMAKE_ARGS="-DENABLE_MPI=ON"  PL_BACKEND="lightning_gpu" python -m pip install -e .
 
 
-Test L-GPU with MPI
-===================
+Test Lightning-GPU with MPI
+===========================
 
 You may test the Python layer of the MPI enabled plugin as follows:
 
@@ -389,6 +389,26 @@ where ``${TARGET}`` is one of the following
 
 .. docker-end-inclusion-marker-do-not-remove
 
+LAPACK support
+**************
+
+LAPACK, a numerical linear algebra library, is required to enable stochastic measurement support in the C++ backend. We suggest first installing ``LAPACK`` following instructions in `LAPACK document <https://github.com/Reference-LAPACK/lapack/blob/db501d91ba690192dfe946524251b02d416298d0/README.md?plain=1#L85-L92>`_.
+
+On Debian-based Linux systems, LAPACK can be also installed via ``apt``:
+
+.. code-block:: console
+
+    $ sudo apt -y update &&
+    $ sudo apt install liblapack-dev
+
+where LAPACK is included in ``liblapack-dev``.
+
+On Windows systems, LAPACK is recommended to be built and installed using `vcpkg <https://github.com/Microsoft/vcpkg/>`_ following the instructions `here <https://github.com/Reference-LAPACK/lapack/blob/db501d91ba690192dfe946524251b02d416298d0/README.md?plain=1#L85-L92>`_.
+
+The CMake option ``-DENABLE_LAPACK=ON`` must also be specified when building C++ backends. For Windows systems, we suggest adding the CMake option ``-DCMAKE_TOOLCHAIN_FILE=<vcpkg-root>/scripts/buildsystems/vcpkg.cmake`` to ensure ``LAPACK`` can be found with CMake.
+
+On MacOS systems, the Accelerate framework already includes optimized implementations of the LAPACK library.
+
 Contributing
 ************
 
@@ -455,5 +475,6 @@ PennyLane Lightning makes use of the following libraries and tools, which are un
 - **pybind11:** https://github.com/pybind/pybind11
 - **Kokkos Core:** https://github.com/kokkos/kokkos
 - **NVIDIA cuQuantum:** https://developer.nvidia.com/cuquantum-sdk
+- **LAPACK:** https://github.com/Reference-LAPACK/lapack
 
 .. acknowledgements-end-inclusion-marker-do-not-remove

cmake/process_options.cmake

@@ -100,3 +100,20 @@ if (UNIX AND (${CMAKE_SYSTEM_PROCESSOR} MATCHES "(AMD64)|(X64)|(x64)|(x86_64)"))
     message(STATUS "ENABLE AVX for X64 on UNIX compatible system.")
     target_compile_options(lightning_compile_options INTERFACE -mavx)
 endif()
+
+
+if(ENABLE_LAPACK)
+    find_package(LAPACK REQUIRED)
+    if(LAPACK_FOUND)
+        message(STATUS "LAPACK found.")
+        target_link_libraries(lightning_external_libs INTERFACE LAPACK::LAPACK)
+        target_compile_options(lightning_compile_options INTERFACE "-DPL_USE_LAPACK=1")
+    else()
+        if(MSVC)
+            if(NOT CMAKE_TOOLCHAIN_FILE)
+                message(FATAL_ERROR "LAPACK is enabled but not found. Please make sure you set CMAKE_TOOLCHAIN_FILE to use the vcpkg toolchain (<vcpkg-root>/scripts/buildsystems/vcpkg.cmake) after vcpkg install LAPACK.\n")
+            endif()
+        endif()
+        message(FATAL_ERROR "LAPACK is enabled but not found.\n")
+    endif()
+endif()

cmake/support_tests.cmake

@@ -13,7 +13,7 @@ macro(FetchAndIncludeCatch)
     FetchContent_Declare(
     Catch2
     GIT_REPOSITORY https://github.com/catchorg/Catch2.git
-    GIT_TAG        v2.13.9
+    GIT_TAG        v2.13.10
     )
 
     FetchContent_MakeAvailable(Catch2)

pennylane_lightning/core/_version.py

@@ -16,4 +16,4 @@
    Version number (major.minor.patch[-label])
 """
 
-__version__ = "0.35.0-dev"
+__version__ = "0.35.0-dev0"

pennylane_lightning/core/lightning_base.py

@@ -61,7 +61,7 @@ class LightningBase(QubitDevice):
             OpenMP.
     """
 
-    pennylane_requires = ">=0.32"
+    pennylane_requires = ">=0.34"
     version = __version__
     author = "Xanadu Inc."
     short_name = "lightning.base"
@@ -398,7 +398,7 @@ def processing_fns(tapes):
 
 class LightningBaseFallBack(DefaultQubitLegacy):  # pragma: no cover
     # pylint: disable=missing-class-docstring, too-few-public-methods
-    pennylane_requires = ">=0.32"
+    pennylane_requires = ">=0.34"
     version = __version__
     author = "Xanadu Inc."
     _CPP_BINARY_AVAILABLE = False