jarvis.io.qe.inputs
===================

.. py:module:: jarvis.io.qe.inputs

.. autoapi-nested-parse::

   Modules for generating input files for QE.



Classes
-------

.. autoapisummary::

   jarvis.io.qe.inputs.QEinfile
   jarvis.io.qe.inputs.GenericInputs


Module Contents
---------------

.. py:class:: QEinfile(atoms=None, kpoints=None, psp_dir=None, input_params={}, url=None, sanitize=True, sanitize_tol=0.0002, psp_temp_name=None)

   Bases: :py:obj:`object`


   Gnererate quantum espresso input files.

   jarvis.core.Atoms and Kpoints are required as inputs.
   For other input parameters,
   see https://www.quantum-espresso.org/Doc/INPUT_PW.html .


   .. py:attribute:: species
      :value: []



   .. py:attribute:: psp_dir
      :value: None



   .. py:attribute:: input_params


   .. py:attribute:: atoms
      :value: None



   .. py:attribute:: kpoints
      :value: None



   .. py:attribute:: sanitize
      :value: True



   .. py:attribute:: sanitize_tol
      :value: 0.0002



   .. py:method:: dictionary_to_string(tags={})

      Convert a dictionary to string with '=' sign.



   .. py:method:: kpoints_to_string()

      Convert a jarvis.core.Kpoints3D to string.



   .. py:method:: get_psp(element)

      Obtain psuedopotential for an element.



   .. py:method:: atomic_species_string()

      Obtain string for QE atomic species.



   .. py:method:: check_frac(n)

      Check fractional coordinates or lattice parameters.



   .. py:method:: atomic_pos()

      Obtain string for QE atomic positions.



   .. py:method:: atomic_cell_params()

      Obtain string for QE atomic lattice parameters.



   .. py:method:: to_string()

      Convert inputs to a string to write in file.



   .. py:method:: write_file(filename='qe.in')

      Write input file.



.. py:class:: GenericInputs

   Bases: :py:obj:`object`


   Obtain set of minimal QE input parameters.


   .. py:attribute:: sample_qe_inputs


   .. py:method:: geometry_optimization()

      Obtain QE inputs for geometry optimization.