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Wannier90: tool to calculate maximally-localized Wannier functions

Overview of package

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

General Usage

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 by cluster

This section lists the available versions of the package Wannier90on the UMD HPC clusters.

Versions available on the Zaratan cluster

Version Module tags CPU(s) optimized for GPU ready?
3.1.0 3.1.0 icelake, x86_64, zen2 Yes
2.1.0 2.1.0 zen Yes