.. _Crystal:

Crystal
=======

De acordo com o `página do Crystal <http://www.crystal.unito.it/>`_,
"*The CRYSTAL program computes the electronic structure of periodic systems
within Hartree Fock, density functional or various hybrid approximations
(global, range-separated and double-hybrids). The Bloch functions of the
periodic systems are expanded as linear combinations of atom centred Gaussian
functions. Powerful screening techniques are used to exploit real space
locality.  Restricted (Closed Shell) and Unrestricted (Spin-polarized)
calculations can be performed with all-electron and valence-only basis sets
with effective core pseudo-potentials*".


Versões Disponíveis
-------------------

* crystal/17_v1.0.2


Submissão de Jobs em Paralelo
-----------------------------

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

.. code-block:: bash

   #!/bin/bash
   #SBATCH -t 15 -n 16 -N 2 

   module load crystal

   export INPUT="crystal-mpi.inp"
   export OUTPUT="*"

   cp crystal-mpi.inp INPUT
   job-nanny srun -n 16 Pcrystal

Para submeter o processo, basta usar o comando:

.. code-block:: bash

   sbatch submit_paral_jobs.sh


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

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

.. code-block:: bash

   #!/bin/bash
   #SBATCH -t 15

   module load crystal

   export INPUT="crystal-serial.inp"
   export OUTPUT="*"

   job-nanny crystal < crystal-serial.inp

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 `página do Crystal <http://www.crystal.unito.it/>`_.