libheric - A library for heterogeneous ERI computation

Build Instructions

libheric depends on 4 Libraries:

• libint at commit f47820b
• Eigen3 3.4.0
• vectorclass
• HiGHS 1.51.1

Eigen and vectorclass are header-only, but libint and HiGHS should be build as follows:

# libint
cmake -B build -DBUILD_SHARED_LIBS=ON -DLIBINT2_BUILD_SHARED_AND_STATIC_LIBS=ON -DLIBINT2_REQUIRE_CXX_API_COMPILED=OFF -DLIBINT2_API_PREFIX=libheric_ -DCMAKE_BUILD_TYPE=Release -DLIBINT2_ENABLE_ONEBODY=-1 -DLIBINT2_MULTIPOLE_MAX_ORDER=0 -DLIBINT2_ENABLE_G12DKH=-1 -DLIBINT2_ENABLE_ERI=1 -DLIBINT2_ENABLE_T1G12=OFF -DLIBINT2_ERI_MAX_AM="4;4" -DLIBINT2_ERI_OPT_AM="3;0" -DCMAKE_INSTALL_PREFIX=../libint_build -DLIBINT2_REALTYPE=Vec4d -DLIBINT2_USER_DEFINED_REAL_INCLUDES="#include <vectorclass.h>" -DCMAKE_CXX_FLAGS="-I/path/to/vectorclass/version2 -march=native" -DLIBINT2_ALIGN_SIZE=1 -DLIBINT2_ENABLE_UNROLLING=10000 -DLIBINT2_GENERATE_FMA=ON

# HiGHS
cmake . -B build  -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DBUILD_SHARED_EXTRAS_LIB=OFF -DBUILD_TESTING=OFF -DBUILD_CXX_EXE=OFF -DBUILD_EXAMPLES=OFF

Here, LIBINT2_REALTYPE is set to Vec4d for AVX2 vectorization, but other vectorclass datatypes should also work. Also note that libint is namespaced, so that any library or program linking libheric can still link to a non-namespaced libint. To reduce the compilation time of libint, set LIBINT2_ERI_OPT_AM="2;0"

libheric can then be build using

cmake -B build -Dvectorclass_ROOT=/path/to/version2 -Dlibint2_ROOT=/path/to/libint-build -DHiGHS_ROOT=/path/to/HiGHS-build -DCMAKE_BUILD_TYPE=Release

#Debug
cmake -B debug -Dvectorclass_ROOT=/path/to/version2 -Dlibint2_ROOT=/path/to/libint-build -DHiGHS_ROOT=/path/to/HiGHS-build -DCMAKE_BUILD_TYPE=Debug -DDEBUG_PRINT=ON

The _ROOT preprocessor flags are only necessary if the libraries are not installed in any folder on PATH. The DEBUG_PRINT flag in the debug build will enable log files, which will be stored per thread in .libheric_logs in the current working directory.