Installing Libint

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Install the dependencies using the yum command.

   yum install gmp-devel.aarch64 libudev* -y

3. Create an installation directory.

   mkdir -p /path/to/EXTRA
   mkdir -p /path/to/EXTRA/mathlib

4. Decompress the Libint installation package.

   tar -xvf libint-2.6.0.tar.gz

5. Go to the directory generated after the decompression and perform the configuration.

   cd libint-2.6.0
   ./autogen.sh

6. Create a build directory and switch to the directory.

   mkdir build
   cd build

7. Configure the environment variables.

   export LDFLAGS="-L/path/to/GMP/gmp-6.2/lib -L/path/to/BOOST/boost_1_72/lib"
   export CPPFLAGS="-I/path/to/BOOST/boost_1_72/include/ -I/path/to/GMP/gmp-6.2/include"

8. Perform the configuration.

   ../configure CXX=mpicxx --enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=4 --with-eri-max-am=4,3 --with-eri2-max-am=6,5 --with-eri3-max-am=6,5 --with-opt-am=3 --enable-generic-code --disable-unrolling --with-libint-exportdir=libint_cp2k_lmax4

9. Perform the compilation.

   make export

10. Configure the environment variables.

    export LDFLAGS="-L/path/to/GMP/lib -L/path/to/BOOST/lib"
    export CPPFLAGS="-I/path/to/BOOST/include/ -I/path/to/GMP/include"

11. Decompress the libint_cp2k_lmax4.tgz installation package.

    tar -xvf libint-v2.6.0-cp2k-lmax-4.tgz
    cd  libint-v2.6.0-cp2k-lmax-4

12. Perform the configuration.

    ./configure --prefix=/path/to/EXTRA/LIBINT CC=mpicc CXX=mpicxx FC=mpifort --enable-fortran --enable-shared

13. Perform the installation.

    make -j 32
    make install