Interface to Libxc by M. A. L. Marques¶
Code author: M. A. L. Marques and Micael Oliveira
Section author: Lori A. Burns
PSI4, relies upon the Libxc library for density functionals. Libxc requires no additional licence, downloads, or configuration. Conversely, PSI4 cannot build without Libxc.
Libxc is available as a conda package for Linux and macOS (and Windows, through the Ubuntu shell).
If using the PSI4 binary, Libxc has already been installed alongside.
If using PSI4 built from source, and anaconda or miniconda has already been installed (instructions at Quick Installation), Libxc can be obtained through
conda install libxc -c psi4. Then, hint its location with CMAKE_PREFIX_PATH, and rebuild PSI4 to detect Libxc and activate dependent code.
To remove a conda installation,
conda remove libxc.
Note that PSI4 has forked and slightly modified upstream Libxc from https://gitlab.com/libxc/libxc to regain functionality.
If using PSI4 built from source and you want Libxc built from from source also, let the build system fetch and build it and activate dependent code.
How to configure Libxc for building Psi4¶
Role and Dependencies
Role — In PSI4, Libxc is a library that provides essential density functional definitions and compositions.
Downstream Dependencies — PSI4 \(\Leftarrow\) Libxc
Upstream Dependencies — Libxc \(\Leftarrow\) None
CMAKE_PREFIX_PATH — CMake list variable to specify where pre-built dependencies can be found. For Libxc, set to an installation directory containing
Libxc_DIR — CMake variable to specify where pre-built Libxc can be found. Set to installation directory containing
CMAKE_DISABLE_FIND_PACKAGE_Libxc — CMake variable to force internal build of Libxc instead of detecting pre-built
CMAKE_INSIST_FIND_PACKAGE_Libxc — CMake variable to force detecting pre-built Libxc and not falling back on internal build
Link against pre-built
>>> cmake -DCMAKE_PREFIX_PATH=/path/to/libxc/root
>>> cmake -DLibxc_DIR=/path/to/libxc/configdir
Build bundled despite pre-built being detectable
>>> cmake -DCMAKE_PREFIX_PATH=/path/to/unwanted/libxc/root/and/wanted/other/dependencies/root -DCMAKE_DISABLE_FIND_PACKAGE_Libxc=ON