libvdwxc – A library for vdW-DF exchange-correlation functionals

Download most recent release

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.

libvdwxc and its development are hosted on gitlab. Bugs and feature requests are ideally submitted via the gitlab issue tracker.

If you use libvdwxc in your research please include the following citation in publications or presentations:

• A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard, libvdwxc: a library for exchange–correlation functionals in the vdW-DF family, Modelling Simul. Mater. Sci. Eng. 25, 065004 (2017), doi: 10.1088/1361-651X/aa7320

Contents

• Introduction
• Background
  • Motivation
  • Van der Waals forces
  • Theory
• Numerical benchmarks
• Configuring libvdwxc
  • Recommended procedure
  • Optional features
  • MPI parameters
  • FFTW3 parameters
  • PFFT parameters
  • Trouble shooting
  • Tips and tricks
• Contributing to libvdwxc
  • Programming language
  • Optional features
  • C header files
  • Keeping the build system updated
  • Testing
• Hacking the build system
  • Using the Autotools
  • Synchronising the build system
  • Adding a source file
  • Adding a library
  • Adding a program
  • Adding a subdirectory
  • Adding an optional feature trigger
  • Adding an external dependency
• Authors and contributors
• Bibliography

Indices and tables

• Index
• Module Index
• Search Page