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Signed-off-by: Willy Sudiarto Raharjo <willysr@slackbuilds.org> |
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libvdwxc.info | ||
libvdwxc.SlackBuild | ||
README | ||
slack-desc |
libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF family that can be used with various of density functional theory (DFT) codes. This work was inspired by success of libXC, a library for local and semilocal XC functionals. At the moment, libvdwxc provides access to the DF1, DF2, and CX functionals and interfaces for GPAW and Octopus. The library has been tested with respect to the S22 test set, various bulk properties of metals and semiconductors, and surface energies.