.. index:: ABINIT
.. _ABINIT:

ABINIT
======

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

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis.

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

ABINIT is installed as a module and can be added to the environment using

.. code-block:: bash

    $ module load abinit/8.4.3

and similarly for other versions.

Documentation is available at the `ABINIT website <http://www.abinit.org>`_ and at $ABINIT_ROOT/share/doc.

Source
------

http://www.abinit.org

License
-------

GNU General Public License (v3).

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

.. code-block:: bash

    module purge
    module load intel/2017.4.196 mkl/2017.4.196 openmpi/2.1.1 fftw/3.3.6
    mkdir build-843-intel2017ompi211
    ../abinit-8.4.3/configure \
      --prefix=/common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/abinit/abinit-8.4.3 \
      --enable-mpi \
      --with-linalg-flavor=mkl \
      --with-fft-flavor=fftw3 \
      --with-dft-flavor="libxc+atompaw+wannier90" \
      FC=mpif90 CC=mpicc CXX=mpicxx
    make -j4
    make install