Batched GF2 Computation in CalHam

.github/workflows/deploy_docs.yml

@@ -4,6 +4,7 @@ on:
   push:
     branches:
       - master
+      - develop
       - gh_actions  # test branch
       - '!gh-pages'
     tags: '*'
@@ -13,21 +14,21 @@ jobs:
     runs-on: ubuntu-20.04
     steps:
     - name: Inject slug/short variables
-      uses: rlespinasse/github-slug-action@v3.x
+      uses: rlespinasse/github-slug-action@v4.x
 
     - name: Checkout
-      uses: actions/checkout@v2
+      uses: actions/checkout@v3
       with:
         path: main
 
     - name: Checkout gh-pages
-      uses: actions/checkout@v2
+      uses: actions/checkout@v3
       with:
         ref: gh-pages
         path: gh-pages
 
     - name: Set up Python
-      uses: actions/setup-python@v1
+      uses: actions/setup-python@v4
       with:
         python-version: 3.8
 
@@ -42,7 +43,7 @@ jobs:
         cmake -E make_directory build
         cd build
         cmake -DDocument=ON -DENABLE_MPI=OFF ../
-        make doc-ja-html doc-en-html
+        make doc-ja-html doc-en-html tutorial-ja-html
 
     - name: Deploy Configuration
       run: |
@@ -63,6 +64,11 @@ jobs:
             mkdir -p "gh-pages/doc/${TARGET_NAME}"
             cp -r "main/build/doc/${lang}/source/html" "gh-pages/doc/${TARGET_NAME}/${lang}"
           done
+          for lang in ja; do
+            rm -rf "gh-pages/doc/${TARGET_NAME}/tutorial/${lang}"
+            mkdir -p "gh-pages/doc/${TARGET_NAME}"/tutorial/
+            cp -r "main/build/doc/tutorial/${lang}/source/html" "gh-pages/doc/${TARGET_NAME}/tutorial/${lang}"
+          done
           cd gh-pages
           git config --local user.name "${GIT_USER}"
           git config --local user.email "${GIT_EMAIL}"

.github/workflows/main.yml

@@ -2,6 +2,7 @@ name: CI
 
 on:
   push:
+  pull_request:
   schedule:
     - cron: '0 0 1,15 * *' # JST 9:00 on 1st and 15th every month
 
@@ -27,12 +28,12 @@ jobs:
         if: ${{ runner.os == 'Linux' }}
         run: |
           sudo apt update
-          sudo apt install liblapack-dev openmpi-bin libopenmpi-dev libscalapack-openmpi-dev
+          sudo apt install liblapack-dev openmpi-bin libopenmpi-dev libscalapack-openmpi-dev libeigen3-dev
 
       - name: brew
         if: ${{ runner.os == 'macOS' }}
         run: |
-          brew install openmpi scalapack libomp
+          brew install openmpi scalapack libomp blis eigen
 
       - name: Setup Python
         uses: actions/setup-python@v5
@@ -52,13 +53,10 @@ jobs:
         run: |
           if [ ${{ runner.os }} = "macOS" ] ; then
             # CONFIG=apple requires gfortran but macOS runner has not, but gfortran-11, 12, ...
-            ln -s `which gfortran-11` gfortran
-            env PATH=`pwd`:$PATH cmake -DCONFIG=apple -DCMAKE_VERBOSE_MAKEFILE=ON $GITHUB_WORKSPACE
+            cmake -DCONFIG=apple -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_Fortran_COMPILER=gfortran-14 $GITHUB_WORKSPACE
           else
             cmake -DCMAKE_VERBOSE_MAKEFILE=ON $GITHUB_WORKSPACE
           fi
-        env:
-          HOMEBREW_PREFIX: /opt/homebrew
 
       - name: build
         working-directory: ${{runner.workspace}}/build

.gitmodules

@@ -1,10 +1,6 @@
-[submodule "src/pfaffine"]
-	path = src/pfaffine
-	url = https://github.com/xrq-phys/Pfaffine
-	branch = blis
 [submodule "src/blis"]
 	path = src/blis
-	url = https://github.com/xrq-phys/blis
+	url = https://github.com/flame/blis
 	branch = mvmc
 [submodule "src/pfapack"]
 	path = src/pfapack

CMakeLists.txt

@@ -1,8 +1,9 @@
-cmake_minimum_required(VERSION 2.8.0 FATAL_ERROR)
+cmake_minimum_required(VERSION 3.0 FATAL_ERROR)
 project(mVMC NONE)
 
 option(USE_SCALAPACK "Use Scalapack" OFF)
 option(PFAFFIAN_BLOCKED "Use blocked-update Pfaffian to speed up." OFF)
+option(USE_GEMMT "Use GEMMT. Recommended regardless blocked-Pfaffian-update." ON)
 
 add_definitions(-D_mVMC)
 if(CONFIG)
@@ -17,18 +18,18 @@ message(STATUS "Build type: " ${CMAKE_BUILD_TYPE})
 option(BUILD_SHARED_LIBS "Build shared libraries" ON)
 
 option(GIT_SUBMODULE_UPDATE "execute `git submodule update` automatically" ON)
-enable_language(C Fortran)
-if(PFAFFIAN_BLOCKED)
-  enable_language(CXX)
-  set(CMAKE_CXX_STANDARD 11)
-endif(PFAFFIAN_BLOCKED)
+
+# First, enables C language only.
+# External packages only use their C API.
+enable_language(C)
 
 set(CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_PREFIX}/lib")
 set(CMAKE_SKIP_BUILD_RPATH FALSE)
 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE) 
 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
 set(CMAKE_MACOSX_RPATH 1)
 
+# TODO: Is this really needed?
 if("${CMAKE_BUILD_TYPE}" MATCHES "Debug")
   set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_DEBUG}")
 else()
@@ -37,16 +38,19 @@ else()
 endif()
 
 if(CMAKE_C_COMPILER_ID STREQUAL "Intel")
+  # TODO: Really needs separation?
   if("${CMAKE_C_COMPILER_VERSION}" VERSION_LESS "15.0.0.20140528")
      set(OMP_FLAG_Intel "-openmp")
   else()
     set(OMP_FLAG_Intel "-qopenmp")
   endif()
     set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OMP_FLAG_Intel}")
+    set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${OMP_FLAG_Intel}")
 else()
   find_package(OpenMP)
   if(OPENMP_FOUND)
     set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
+    set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${OpenMP_C_FLAGS} ${OpenMP_EXE_LINKER_FLAGS}")
   endif(OPENMP_FOUND)	
 endif()
 
@@ -57,13 +61,44 @@ if(MPI_C_FOUND)
   set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${MPI_C_LINK_FLAGS}")
 endif(MPI_C_FOUND)
 
+# BLAS/LAPACK/Pfapack77 needs Fortran interface.
+enable_language(Fortran)
+
 find_package(LAPACK)
 if(USE_SCALAPACK MATCHES OFF)
   if(LAPACK_FOUND)
     add_definitions(-D_lapack)
   endif(LAPACK_FOUND)
 endif()
 
+if(PFAFFIAN_BLOCKED
+    OR USE_GEMMT)
+  set(Require_BLIS ON)
+endif()
+
+if(BLA_VENDOR MATCHES "Intel10*"
+    OR BLAS_LIBRARIES MATCHES "/*mkl*")
+  # Don't require BLIS when MKL is used.
+  add_definitions(-DMKL)
+  add_definitions(-DBLAS_EXTERNAL)
+  add_definitions(-DF77_COMPLEX_RET_INTEL)
+  set(Require_BLIS OFF)
+elseif(BLA_VENDOR MATCHES "FLA*"
+    OR BLAS_LIBRARIES MATCHES "/*blis*")
+  # Skip extra BLIS if it's already the BLAS vendor.
+  list(GET BLAS_LIBRARIES 0 BLIS_FIRST_LIB)
+  get_filename_component(BLIS_LIB_DIR ${BLIS_FIRST_LIB} DIRECTORY)
+  include_directories(${BLIS_LIB_DIR}/../include)
+  include_directories(${BLIS_LIB_DIR}/../include/blis)
+  set(Require_BLIS OFF)
+else()
+  # BLAS vendor preference:
+  # External > BLIS > Reference
+  if(DEFINED BLA_VENDOR)
+    add_definitions(-DBLAS_EXTERNAL)
+  endif()
+endif()
+
 # Build and enable tests
 # testing setup
 # enable_testing() must be called in the top-level CMakeLists.txt before any add_subdirectory() is called.
@@ -97,19 +132,41 @@ if(GIT_FOUND AND EXISTS "${CMAKE_CURRENT_SOURCE_DIR}/.git")
 endif()
 add_subdirectory("${STDFACE_DIR}")
 
+# C++ support for pfupdates & ltl2inv.
+enable_language(CXX)
+set(CMAKE_CXX_STANDARD 11)
+
+# Require Eigen
+find_package(Eigen3 3.4 REQUIRED NO_MODULE)
+include_directories(${EIGEN3_INCLUDE_DIR})
+# We surely want to offload mmuls to BLAS.
+add_definitions(-DEIGEN_USE_BLAS)
+
+if(Require_BLIS)
+  add_definitions(-D_BLIS)
+  include("download_blis_artifact.cmake")
+else(Require_BLIS)
+  # Use bundled blis.h
+  include_directories(src/common/deps)
+endif(Require_BLIS)
+
 if(PFAFFIAN_BLOCKED)
   add_definitions(-D_pf_block_update)
-  include("download_blis_artifact.cmake")
-  # Must set BLIS artifact BEFORE adding pfupdates target.
-  add_subdirectory(src/pfupdates)
-  add_dependencies(pfupdates blis_include)
 endif(PFAFFIAN_BLOCKED)
+add_subdirectory(src/pfupdates)
+if(Require_BLIS)
+  add_dependencies(pfupdates blis_include)
+endif(Require_BLIS)
 
 if (Document)
   add_subdirectory(doc)
 endif(Document)
 
 add_subdirectory(src/ComplexUHF)
 add_subdirectory(src/pfapack/fortran)
+add_subdirectory(src/ltl2inv)
+  if(Require_BLIS)
+    add_dependencies(ltl2inv blis_include)
+  endif(Require_BLIS)
 add_subdirectory(src/mVMC)
 add_subdirectory(tool)

config/aocc.cmake

@@ -9,6 +9,9 @@ set(CMAKE_C_FLAGS_RELEASE "-Wno-unknown-pragmas -O3 -DNDEBUG -DHAVE_SSE2" CACHE
 set(CMAKE_Fortran_COMPILER "flang" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -DHAVE_SSE2" CACHE STRING "" FORCE)
 
+# OpenMP, libatomic
+set(CMAKE_EXE_LINKER_FLAGS "-fopenmp -latomic") 
+
 # for AOCL
 set(BLA_VENDOR "FLAME" CACHE STRING "" FORCE)
 

config/apple.cmake

@@ -2,15 +2,14 @@
 # additional libomp and gfortran installation required
 # mac computers are suggested to use this configuration for better performance
 
-if(NOT $ENV{HOMEBREW_PREFIX})
+if(NOT DEFINED ENV{HOMEBREW_PREFIX})
   message(FATAL "Homebrew is not installed. Please install Homebrew first.")
 endif()
 
 set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE)
 set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_DEBUG "-g -O0 -Wall  -Wformat -Werror=format-security")
 set(CMAKE_C_FLAGS_RELEASE "-O3 -Wno-unknown-pragmas -Wno-logical-not-parentheses")
-# set(CMAKE_Fortran_COMPILER "gfortran" CACHE STRING "" FORCE)
 
 # OpenMP with libomp
 set(CMAKE_EXE_LINKER_FLAGS "-L$ENV{HOMEBREW_PREFIX}/opt/libomp/lib -lomp") 

config/gcc.cmake

@@ -3,4 +3,5 @@ set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE)
 set(CMAKE_CXX_COMPILER "g++" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_DEBUG "-g -O0 -Wall  -Wformat -Werror=format-security")
 set(CMAKE_C_FLAGS_RELEASE "-O3 -Wno-unknown-pragmas ")
+set(CMAKE_CXX_FLAGS_RELEASE "-O3 -Wno-unknown-pragmas ")
 set(CMAKE_Fortran_COMPILER "gfortran" CACHE STRING "" FORCE)

download_blis_artifact.cmake

@@ -4,20 +4,8 @@ if(NOT DEFINED BLIS_ARTIFACT_CONFIG)
     COMMAND tr -d '\n'
     OUTPUT_VARIABLE ARCHITECTURE)
   if(${ARCHITECTURE} STREQUAL "x86_64")
-    execute_process(
-      COMMAND cat /proc/cpuinfo
-      COMMAND grep Intel
-      COMMAND head -1
-      COMMAND tr -d '\n'
-      OUTPUT_VARIABLE UARCH_INTEL)
-    if(NOT "${UARCH_INTEL} " STREQUAL " ")
-      set(BLIS_ARTIFACT_CONFIG "intel64")
-    else()
-      set(BLIS_ARTIFACT_CONFIG "amd64")
-    endif()
-  elseif(${ARCHITECTURE} STREQUAL "aarch64" OR
-      ${ARCHITECTURE} STREQUAL "arm64")
-      # Currently SVE requires being set manually.
+      set(BLIS_ARTIFACT_CONFIG "x86_64")
+  elseif(${ARCHITECTURE} STREQUAL "aarch64" OR ${ARCHITECTURE} STREQUAL "arm64")
       set(BLIS_ARTIFACT_CONFIG "arm64")
   else()
     message(FATAL_ERROR "Failed to recognize architecture ${ARCHITECTURE}.")
@@ -27,14 +15,10 @@ endif(NOT DEFINED BLIS_ARTIFACT_CONFIG)
 message(STATUS "Downloading BLIS artifact...")
 
 set(BLIS_ARCHIVE ${CMAKE_CURRENT_BINARY_DIR}/libblis_artifact.tar.gz)
-if(${BLIS_ARTIFACT_CONFIG} STREQUAL "intel64")
-  set(BLIS_ARTIFACT_URL https://github.com/xrq-phys/blis/releases/download/sv0.8.1+arm/libblis_intel64_gcc.tar.gz)
-elseif(${BLIS_ARTIFACT_CONFIG} STREQUAL "amd64")
-  set(BLIS_ARTIFACT_URL https://github.com/xrq-phys/blis/releases/download/sv0.8.1+arm/libblis_amd64_gcc.tar.gz)
-elseif(${BLIS_ARTIFACT_CONFIG} STREQUAL "arm64")
-  set(BLIS_ARTIFACT_URL https://github.com/xrq-phys/blis/releases/download/sv0.8.1+arm/libblis_cortexa57_aarch64-linux-gnu-gcc.tar.gz)
-elseif(${BLIS_ARTIFACT_CONFIG} STREQUAL "armsve")
-  set(BLIS_ARTIFACT_URL https://github.com/xrq-phys/blis/releases/download/sv0.8.1+arm/libblis_armsve_aarch64-linux-gnu-gcc-10.tar.gz)
+if(${BLIS_ARTIFACT_CONFIG} STREQUAL "x86_64")
+  set(BLIS_ARTIFACT_URL https://github.com/JuliaBinaryWrappers/blis_jll.jl/releases/download/blis-v0.9.0%2B4/blis.v0.9.0.x86_64-linux-gnu.tar.gz)
+elseif(${BLIS_ARTIFACT_CONFIG} STREQUAL "arm64" OR ${BLIS_ARTIFACT_CONFIG} STREQUAL "armsve")
+  set(BLIS_ARTIFACT_URL https://github.com/JuliaBinaryWrappers/blis_jll.jl/releases/download/blis-v0.9.0%2B4/blis.v0.9.0.aarch64-linux-gnu.tar.gz)
 elseif(${BLIS_ARTIFACT_CONFIG} STREQUAL "a64fx")
   set(BLIS_ARTIFACT_URL https://github.com/xrq-phys/blis/releases/download/sv0.8.1+arm/libblis_a64fx_aarch64-linux-gnu-gcc-10.tar.gz)
 else()
@@ -53,6 +37,7 @@ add_custom_target(blis_target
   DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/lib/libblis.a)
 add_custom_target(blis_include
   DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/include/blis/blis.h)
+include_directories(${CMAKE_CURRENT_BINARY_DIR}/include)
 include_directories(${CMAKE_CURRENT_BINARY_DIR}/include/blis)
 
 add_library(blis STATIC IMPORTED GLOBAL)