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Fix build #151

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Merged
shivupa merged 5 commits into from
Dec 8, 2025
Merged

Fix build #151

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4572673
fix dumping speed
shivupa Dec 7, 2025
07c52be
fix cmakelists
shivupa Dec 7, 2025
2b1e1d7
debug
shivupa Dec 7, 2025
cfc8ac7
clean linalg detect
shivupa Dec 7, 2025
4af06d2
clean linalg detect
shivupa Dec 8, 2025
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15 changes: 9 additions & 6 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -48,14 +48,16 @@ FetchContent_Declare( linalg_cmake_modules
)
FetchContent_MakeAvailable( linalg_cmake_modules )
set(CMAKE_MODULE_PATH "${linalg_cmake_modules_SOURCE_DIR}" ${CMAKE_MODULE_PATH})
message("CMAKE_MODULE_PATH = ${CMAKE_MODULE_PATH}")
################################################################################
# bilke cmake modules
FetchContent_Declare( bilke_cmake_modules
GIT_REPOSITORY https://github.com/bilke/cmake-modules.git
GIT_TAG main
GIT_TAG master
)
FetchContent_MakeAvailable( bilke_cmake_modules )
set(CMAKE_MODULE_PATH "${bilke_cmake_modules_SOURCE_DIR}" ${CMAKE_MODULE_PATH})
message("CMAKE_MODULE_PATH = ${CMAKE_MODULE_PATH}")
################################################################################
set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${POLYQUANT_BINARY_DIR}/lib CACHE PATH "Single output directory for building all libraries.")
set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${POLYQUANT_BINARY_DIR}/bin CACHE PATH "Single output directory for building all executables.")
Expand Down Expand Up @@ -146,6 +148,12 @@ endif(POLYQUANT_DOC)
# OpenMP for parallelization
find_package(OpenMP REQUIRED)
########################################
# LinAlg
# set this list to prioritize a BLAS type
set( BLAS_PREFERENCE_LIST "BLIS" "IntelMKL" "IBMESSL" "OpenBLAS" "ReferenceBLAS" )
find_package( BLAS REQUIRED )
find_package( LAPACK REQUIRED )
########################################
# json parsing
FetchContent_Declare(
nlohmann_json
Expand Down Expand Up @@ -188,11 +196,6 @@ if (NOT TARGET Eigen3::Eigen)
FetchContent_MakeAvailable(Eigen)
endif (NOT TARGET Eigen3::Eigen)
########################################
# LinAlg
# set this list to prioritize a BLAS type
set( LinAlg_BLAS_PREFERENCE_LIST "BLIS" "IntelMKL" "IBMESSL" "OpenBLAS" "ReferenceBLAS" )
find_package(LinAlg REQUIRED)
########################################
# Spectra for sparse math
FetchContent_Declare(
spectra
Expand Down
3 changes: 2 additions & 1 deletion src/CMakeLists.txt
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Expand Up @@ -28,7 +28,8 @@ add_subdirectory(scf)
add_subdirectory(ci)

# include_directories(${MKL_INCLUDE_DIR})
target_link_libraries(polyquant_lib PUBLIC LinAlg::linalg)
target_link_libraries(polyquant_lib PUBLIC BLAS::BLAS)
target_link_libraries(polyquant_lib PUBLIC LAPACK::LAPACK)
target_link_libraries(polyquant_lib PUBLIC cxxopts)
target_link_libraries(polyquant_lib PUBLIC OpenMP::OpenMP_CXX)
if(Eigen3_FOUND)
Expand Down
2 changes: 1 addition & 1 deletion src/calculation/calculation.cpp
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Expand Up @@ -634,7 +634,7 @@ void POLYQUANT_CALCULATION::dump_post_mf_for_qmcpack(std::string &filename) {
dets[idx_part][idx_spin].resize(this->ci_calc->detset.N_dets, std::vector<uint64_t>(N_bits, 0ul));
}
}
#pragma omp parallel
#pragma omp parallel for
for (auto i = 0; i < this->ci_calc->detset.N_dets; i++) {
auto i_unfold = this->ci_calc->detset.det_idx_unfold(i);
for (int idx_part = 0; idx_part < this->input_molecule->quantum_particles.size(); idx_part++) {
Expand Down