.. _DFTB:

DFTB+
=====

De acordo com a `página do DFTB+ <https://dftbplus.org/>`_,
"*DFTB+ is a fast and efficient versatile quantum mechanical simulation software
package. Using DFTB+ you can carry out quantum mechanical simulations similar to
density functional theory but in an approximate way, typically gaining around
two orders of magnitude in speed*"


Versões disponíveis
-------------------

* dftbplus/20.2.1


Submissão de Jobs Seriais
-------------------------

Crie um arquivo chamado, por exemplo, *submit_serial_jobs.sh*.

.. code-block:: bash

   #!/bin/bash
   #SBATCH -t 24:00:00

   export INPUT="dftb_in.hsd"
   export OUTPUT="*"

   module load dftbplus/20.2.1
   job-nanny dftb+

Para submeter o processo, basta usar o comando:

.. code-block:: bash

   sbatch submit_serial_jobs.sh


Referências
-----------

Para informações adicionais sobre o software, consulte a `documentação do DFTB+ <https://dftbplus-recipes.readthedocs.io/en/latest/index.html>`_.