.. index:: Wannier90
.. _Wannier90:

Wannier90
=========

Description
-----------

Wannier90 is a tool for obtaining maximally-localised Wannier functions.

User instructions
-----------------

Wannier90 is available for both gcc and intel compiler families via the module system:

.. code-block:: bash

    $ module load wannier90/2.1.0

Loading the module adds ``wannier90.x`` and related programs to your $PATH and ``libwannier.a`` (for using Wannier90 functionality in your own programs) to your $LD_LIBRARY_PATH.

Documentation, papers, tutorials and an email list are all available from http://www.wannier.org.

There is extensive local knowledge: Arash Mostofi is one of the main authors.

Source
------

http://www.wannier.org

License
-------

GNU General Public License.

Admin notes
-----------

I chose to install the package as an MPI module although only the postw90 tool actually runs in parallel.

I copied ``config/make.inc.ifort`` to ``make.inc`` and set the following::

    F90 = ifort
    COMMS=mpi
    MPIF90=mpif90
    FCOPTS=-O2
    LDOPTS=-O2
    LIBS   = -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread

.. code-block:: bash

    $ ml intel mkl openmpi
    $ make all w90pov w90vdw

And similarly for the gcc compiled version with the second mkl lib changing to '-lmkl_gf_lp64'.