.. index:: jdftx
.. _jdftx:

JDFTx
=====

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

JDFTx is a plane-wave density functional theory code designed to handle solvated electronic systems with joint density functional theory.

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

JDFTx is available via the modules system.  To add it to your environment run:

.. code-block:: bash

    $ module load jdftx/1.3.1

The main programs are called ``jdftx``, ``phonon`` and ``wannier``.  Bundled pseudopotentials are available under $JDFTX_ROOT/pseudopotentials.

Source
------

http://sourceforge.net/projects/jdftx/

License
-------

GNU General Public License v3.

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

.. code-block:: bash

     $ module load intel mkl libxc openmpi
     $ mkdir build; cd build
     $ CC=icc CXX=icpc cmake -DCMAKE_INSTALL_PREFIX=/tmp/local -DCMAKE_EXE_LINKER_FLAGS=-lpthread -DEnableLibXC=yes -DEnableMKL=yes -DMKL_PATH=$MKLROOT -DLIBXC_PATH=$LIBXC_ROOT -DEXTRA_CXX_FLAGS='-I ${MKLROOT}/include/fftw' ../
     $ make -j4
     $ make test

There's no install target in the make command so I copied the binaries, library and pseudopotentials by hand to a directory structure which matches our standard layout.