evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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status of g12dkh integrals #240

Open loriab opened 2 years ago

loriab commented 2 years ago

I don't need the g12dkh integrals. I was only checking the build and found the below. Possibly something wrong on my end, so posting this to check if they've been in use lately. The file is indeed missing, so it's not purely a paths error.

[43/47] Performing build step for 'library'
[21/293] Building CXX object CMakeFiles/int-obj.dir/Unity/unity_225_cxx.cxx.o
FAILED: CMakeFiles/int-obj.dir/Unity/unity_225_cxx.cxx.o 
/psi/toolchainconda/envs/basenol2/bin/x86_64-conda-linux-gnu-c++ -D__COMPILING_LIBINT2=1 -I/psi/gits/libint2-efv/build-29/src/lib/libint/library-prefix/src/library-build/include -I/psi/gits/libint2-efv/build-29/src/lib/libint/library-prefix/src/library/src -I/psi/gits/libint2-efv/build-29/src/lib/libint/library-prefix/src/library/include -I/psi/gits/libint2-efv/build-29/src/lib/libint/library-prefix/src/library/include/libint2 -fvisibility-inlines-hidden -std=c++17 -fmessage-length=0 -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem /psi/toolchainconda/envs/basenol2/include -O3 -DNDEBUG -fPIC -MD -MT CMakeFiles/int-obj.dir/Unity/unity_225_cxx.cxx.o -MF CMakeFiles/int-obj.dir/Unity/unity_225_cxx.cxx.o.d -o CMakeFiles/int-obj.dir/Unity/unity_225_cxx.cxx.o -c /psi/gits/libint2-efv/build-29/src/lib/libint/library-prefix/src/library-build/CMakeFiles/int-obj.dir/Unity/unity_225_cxx.cxx
In file included from /psi/gits/libint2-efv/build-29/src/lib/libint/library-prefix/src/library-build/CMakeFiles/int-obj.dir/Unity/unity_225_cxx.cxx:3:
/psi/gits/libint2-efv/build-29/src/lib/libint/library-prefix/src/library/src/__SS_r_12_up___0_c_2_c_4___times_exp___minus_g_times_r_12_up_2___FF__.cc:28:10: fatal error: __SS_r_12_up___0_c_2_c_4___times_exp___minus_g_times_r_12_up_2___FF___prereq.h: No such file or directory
   28 | #include <__SS_r_12_up___0_c_2_c_4___times_exp___minus_g_times_r_12_up_2___FF___prereq.h>
      |          ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
compilation terminated.
cmake -S. -Bbuild-29 \
    -G Ninja \
    -D LIBINT_BUILD_LIBRARY_AS_SUBPROJECT=OFF \
    -D CMAKE_INSTALL_PREFIX=/psi/gits/libint2-efv/install-29 \
    -D REQUIRE_CXX_API=ON \
    -D BUILD_TESTING=ON \
    -DLIBINT2_BUILD_SHARED_AND_STATIC_LIBS=ON \
    -D CMAKE_PREFIX_PATH="/psi/toolchainconda/envs/singleboost;/psi/toolchainconda/envs/singlegmp;/psi/toolchainconda/envs/singleeigen" \
    -D ENABLE_MPFR=OFF \
    -D CMAKE_CXX_COMPILER=$CXX \
    -D CMAKE_C_COMPILER=$CC \
    -D ENABLE_FORTRAN=ON \
    -D LIBINT2_SHGAUSS_ORDERING=standard \
    -D ERI3_PURE_SH=OFF \
    -D ERI2_PURE_SH=OFF \
    -D WITH_MAX_AM="3;2" \
    -D WITH_ERI_MAX_AM="2;2" \
    -D WITH_ERI3_MAX_AM="3;2" \
    -D ENABLE_ERI=1 \
    -D ENABLE_ERI3=1 \
    -D ENABLE_ONEBODY=1 \
    -D DISABLE_ONEBODY_PROPERTY_DERIVS=ON \
    -D ENABLE_G12=1 \
    -D ENABLE_G12DKH=0 \
    -D MULTIPOLE_MAX_ORDER=2