Wannier90: tool to calculate maximally-localized Wannier functions

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: Wannier90
Description: tool to calculate maximally-localized Wannier functions
For more information: http://wannier.org
Categories:
License: OpenSource (GPLv2)

General usage information

Wannier90 is a tool for calculating maximally-localised Wannier functions (MLWFs).

This module will add the commands wannier90.x, w90pov, w90vdw.x, w90chk2chk.x and postw90.x to your PATH.

In case you need to link against this library in your code, the following environmental variables have been defined:

  • \$WANNIER90_ROOT has been set to the root of the wannier90 installation
  • \$WANNIER90_LIBDIR points to the directory containing the libraries
  • \$WANNIER90_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\$WANNIER90_INCDIR
and the following flags to your link command (e.g. LDFLAGS in your Makefile):
  • -L\$WANNIER90_LIBDIR -Wl,-rpath,\$WANNIER90_LIBDIR

Available versions of the package Wannier90, by cluster

This section lists the available versions of the package Wannier90on the different clusters.

Available versions of Wannier90 on the Deepthought2 cluster (RHEL8)

Available versions of Wannier90 on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
2.1.0 wannier90/2.1.0 ivybridge Y

Available versions of Wannier90 on the Juggernaut cluster

Available versions of Wannier90 on the Juggernaut cluster
Version Module tags CPU(s) optimized for GPU ready?
2.1.0 wannier90/2.1.0 skylake_avx512, x86_64, zen Y