Linux + Intel LLVM + MKL + LibRI

Example build script for a Linux environment using the Intel LLVM compilers and MKL, with LibRI enabled.

#!/bin/bash

# This script uses Intel LLVM-based compilers, Intel MPI and MKL to build LibRPA
# with LibRI support on Linux platform for develop and production use.

# Intel compilers icpx (C++) and ifx (Fortran) needs to be found under directories
# in environment variable PATH, as well as the C++ MPI wrapper mpiicpx.
# Note that Fortran is used only when USE_GREENX_API or ENABLE_FORTRAN_BIND is on.
# Intel MKL will be used as the working math library.

BUILDDIR="${BUILDDIR:=build_intel_llvm_libri}"

# # Ensure environment variables are correctly set.
# # On PC, they can be set by sourcing setup script provided by the vendor.
# # As LLVM-based compilers are only provided in oneAPI toolchain, this can be done by:
# source /opt/intel/oneapi/setvars.sh

# # On HPC, usually environment modules are provided:
# module load intel/2023.1.0.x impi/2021.9 mkl/2023.1

# # Or you might set it manually, which is not recommended.

# Optionally, one can specify the path of their own LibRI and LibComm libraries.
# If not set, those under thirdparty/ will be used.
export LIBRI_DIR="$HOME/programs/LibRI"
export LIBCOMM_DIR="$HOME/programs/LibComm"

export CXX=mpiicpx
export FC=ifx

if [[ -n $LIBRI_DIR ]]; then
  cmake -B $BUILDDIR \
    -DLIBRPA_ENABLE_TEST=ON \
    -DLIBRPA_USE_LIBRI=ON \
    -DLIBRI_INCLUDE_DIR="$LIBRI_DIR/include" \
    -DLIBCOMM_INCLUDE_DIR="$LIBCOMM_DIR/include"
else
  cmake -B $BUILDDIR \
    -DLIBRPA_ENABLE_TEST=ON \
    -DLIBRPA_USE_LIBRI=ON
fi

cd $BUILDDIR && make -j 4