Libvdwxc: library for vdW-DF exchange-correlation functionals

Contents

  1. Overview of package
  2. Overview of package
    1. General usage
  3. Availability of package by cluster

Overview of package

General information about package
Package: Libvdwxc
Description: library for vdW-DF exchange-correlation functionals
For more information: http://flash.uchicago.edu/~dubey/pfft/
Categories:
License: OpenSource (GPLv3)

General usage information

libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the van der Waals 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.

This module will add the various libvdwxc_* commands to your PATH.

The following environmental variables have been defined:

  • \$LIBVDWXC_ROOT has been set to the root of the libvdwxc installation
  • \$LIBVDWXC_LIBDIR points to the directory containing the libraries
  • \$LIBVDWXC_INCDIR points to the directory containing the header files

You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):

  • -I\$LIBVDWXC_INCDIR
and the following flags to your link command (e.g. LDFLAGS in your Makefile):
  • -L\$LIBVDWXC_LIBDIR -Wl,-rpath,\$LIBVDWXC_LIBDIR

Available versions of the package Libvdwxc, by cluster

This section lists the available versions of the package Libvdwxcon the different clusters.

Available versions of Libvdwxc on the Deepthought2 cluster (RHEL8)

Available versions of Libvdwxc on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
0.4.0 libvdwxc/0.4.0 ivybridge Y

Available versions of Libvdwxc on the Juggernaut cluster

Available versions of Libvdwxc on the Juggernaut cluster
Version Module tags CPU(s) optimized for GPU ready?
0.4.0 libvdwxc/0.4.0 skylake_avx512, x86_64, zen Y