libxc

Overview

Libxc is a library of exchange-correlation and kinetic energy functionals for density-functional theory. The original aim was to provide a portable, well tested and reliable set of these functionals to be used by all the codes of the European Theoretical Spectroscopy Facility (ETSF), but the library has since grown to be used in several other types of codes as well. More information is available on the libxc web site: https://www.tddft.org/programs/libxc/

This library is used by several computational chemistry codes installed on Gadi and is build with both Intel and GNU compilers. Module will set necessary library and include paths.

Usage

$ module load libxc/5.0.0