LIBXC¶

To download, configure, build, and install LIBXC 2.x, 3.x (CP2K 5.1 and earlier is only compatible with LIBXC 3.0 or earlier), 4.x (CP2K 7.1 and earlier is only compatible with LIBXC 4.x), or 5.x (CP2K 8.1 and later require LIBXC 5.x), one may proceed as shown below. For CP2K, see also How to compile the CP2K code). In general, only the latest major release of LIBXC (by the time of the CP2K-release) is supported.

wget --content-disposition --no-check-certificate https://www.tddft.org/programs/libxc/down.php?file=6.2.2/libxc-6.2.2.tar.gz
tar xvf libxc-6.2.2.tar.gz
cd libxc-6.2.2

wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
chmod +x configure-get.sh
./configure-get.sh libxc

Please make the Intel Compiler available on the command line. This depends on the environment. For instance, many HPC centers rely on module load.

source /opt/intel/compilers_and_libraries_2020.4.304/linux/bin/compilervars.sh intel64

For example, to configure and make for an Intel Xeon Scalable processor ("SKX"):

make distclean
./configure-libxc-skx.sh
make -j; make install

Note: Please disregard messages during configuration suggesting libtoolize --force.

References¶

https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2k-libxc-optional-wider-choice-of-xc-functionals