Psi4 compilation from source with libint2 and ecpint

neelravi · December 11, 2023, 3:09pm

Hi developers,
I am building psi4 from the source (git head) with ecpint option enabled. The CMake tries to build libint2 internally. However, the compilation stops with the following error

psi4/src/core.cc(1064): error: namespace "libint2" has no member "SHGShellOrdering_Gaussian"
      libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian);

I am using intel oneAPI python and C, CXX compilers. The following command was used to compile:

cmake -S. -Cpsi4DepsCache.cmake    -Cpsi4DepsMKLCache.cmake    -Cpsi4DepsIntelCache.cmake    -Bobjdir

The contents of each cmake file is as follows:

set(LAPACK_LIBRARIES       "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/lib/libmkl_rt.so" CACHE STRING "")
set(LAPACK_INCLUDE_DIRS    "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/include" CACHE STRING "")
set(OpenMP_LIBRARY_DIRS    "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/lib" CACHE STRING "")

set(CMAKE_C_COMPILER       "icc" CACHE STRING "")
set(CMAKE_CXX_COMPILER     "icpc" CACHE STRING "")
set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "")
set(CMAKE_DISABLE_FIND_PACKAGE_ecpint ON CACHE BOOL "")
set(CMAKE_C_FLAGS "-diag-disable=10441" CACHE STRING "")
set(CMAKE_CXX_FLAGS "-diag-disable=10441" CACHE STRING "")
set(CMAKE_INSTALL_PREFIX "/projects/0/nwo20035/ravindra/psi4/install" CACHE STRING "")
set(CMAKE_PREFIX_PATH "/sw/arch/RHEL8/EB_production/2022/software/Libint/2.7.2-GCC-11.3.0-lmax-6-cp2k/lib" CACHE STRING "")

set(Python_EXECUTABLE      "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/bin/python" CACHE STRING "")

set(pybind11_DIR            "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/share/cmake/pybind11" CACHE PATH "")
set(ENABLE_ambit           ON CACHE BOOL "")
set(ambit_DIR              "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/share/cmake/ambit" CACHE PATH "")
set(ENABLE_ecpint          ON CACHE BOOL "")
set(ecpint_DIR             "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/lib/cmake/ecpint" CACHE PATH "")
set(gau2grid_DIR           "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/share/cmake/gau2grid" CACHE PATH "")
set(Libxc_DIR              "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/share/cmake/Libxc" CACHE PATH "")
set(SPHINX_ROOT            "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev" CACHE PATH "")
set(CMAKE_PROGRAM_PATH     "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev" CACHE PATH "")
set(Eigen3_DIR             "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev/share/eigen3/cmake/" CACHE PATH "")
set(MPFR_ROOT              "/projects/0/nwo20035/ravindra/oneapi/intelpython/latest/envs/p4dev" CACHE PATH "")

Thank you in advance!

Ravindra.

loriab · December 11, 2023, 5:21pm

Thanks for the detailed post. That symbol you found to be missing is fairly new (and vital to Psi4 using Libint2 right). It will be found in:

any of these since February of this year. That’s what https://github.com/psi4/psi4/blob/master/external/upstream/libint2/CMakeLists.txt#L112C86-L112C105 for an internal build of L2 during a Psi4 build should be routing you to.
-or- upstream master GitHub - evaleev/libint: Libint: high-performance library for computing Gaussian integrals in quantum mechanics after 24 Nov 2023.

From this snippet EB_production/2022/software/Libint/2.7.2-GCC-11.3.0-lmax-6-cp2k/lib and your reported problem, I suspect some other L2 is getting picked up. There’s no reason cp2k & psi4 can’t use the same L2, provided it’s after the introduction of SHGShellOrdering. lmk if further clarification needed.