Do not compile fourth derivatives in LibXC (#1592)

We do not use fourth derivatives in our code.
Added a hint that "vanilla" LibXC is possible too.
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Frederick Stein 2021-07-16 14:03:08 +02:00 committed by GitHub
parent b423ccd11b
commit 6471ac722e
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2 changed files with 4 additions and 1 deletions

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@ -197,6 +197,8 @@ the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is required.
### 2k. libxc (optional, wider choice of xc functionals)
- The version 5.1.0 (or later) of libxc can be downloaded from <https://www.tddft.org/programs/libxc>
- CP2K does not make use of fourth derivates such that libxc may be configured
with './configure --disable-lxc \<other libxc configuration flags\>'.
- During the installation, the directories `$(LIBXC_DIR)/lib`
and `$(LIBXC_DIR)/include` are created.
- Add `-D__LIBXC` to DFLAGS, `-I$(LIBXC_DIR)/include` to FCFLAGS

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@ -43,7 +43,8 @@ case "$with_libxc" in
[ -d libxc-${libxc_ver} ] && rm -rf libxc-${libxc_ver}
tar -xzf libxc-${libxc_ver}.tar.gz
cd libxc-${libxc_ver}
./configure --prefix="${pkg_install_dir}" --libdir="${pkg_install_dir}/lib" > configure.log 2>&1
# CP2K does not make use of fourth derivatives, so skip their compilation with --disable-lxc
./configure --prefix="${pkg_install_dir}" --libdir="${pkg_install_dir}/lib" --disable-lxc > configure.log 2>&1
make -j $(get_nprocs) > make.log 2>&1
make install > install.log 2>&1
cd ..