.. index:: SIESTA
.. _SIESTA:

SIESTA
======

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

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

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

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

.. code-block:: bash

    $ module load siesta/4.1b3

Documentation is available at the `SIESTA website <http://departments.icmab.es/leem/siesta/>`_.

Source
------

https://launchpad.net/siesta

License
-------

GNU General Public License (v3).

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

.. code-block:: bash

    module load intel-suite mkl openmpi
    cd Obj
    cp DOCUMENTED-TEMPLATE.make arch.make
    # Modify arch.make as outlined below
    sh ../Src/obj_setup.sh
    make &> make.log &
    cd ../Util/COOP
    make
    $ make

The arch.make was modified as follows in this process::

    SIESTA_ARCH = cmth-intel2015-openmpi-1.10
    CC = icc
    FC_SERIAL = ifort
    BLAS_LIBS = 
    LAPACK_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
    SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
    MPI_INTERFACE = libmpi_f90.a
    MPI_INCLUDE = .
    FPPFLAGS += -DMPI

The executables can then be copied to the appropriate location in the modules heirarchy.