jarvis.io.qe.outputs
====================

.. py:module:: jarvis.io.qe.outputs

.. autoapi-nested-parse::

   Module for analyzing QE outputs.



Attributes
----------

.. autoapisummary::

   jarvis.io.qe.outputs.bohr_to_ang
   jarvis.io.qe.outputs.hartree_to_ev
   jarvis.io.qe.outputs.ryd_to_ev


Classes
-------

.. autoapisummary::

   jarvis.io.qe.outputs.QEout
   jarvis.io.qe.outputs.DataFileSchema
   jarvis.io.qe.outputs.ProjHamXml


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

.. py:data:: bohr_to_ang
   :value: 0.529177249


.. py:data:: hartree_to_ev
   :value: 27.2113839


.. py:data:: ryd_to_ev
   :value: 13.60569195


.. py:class:: QEout(lines=None, filename='qe.out')

   Bases: :py:obj:`object`


   Module for parsing screen QE output files.


   .. py:attribute:: filename
      :value: 'qe.out'



   .. py:method:: from_dict(d={})
      :classmethod:


      Construct from a dictionary.



   .. py:method:: to_dict()

      Convert class to a dictionary.



   .. py:method:: get_total_energy()

      Get total energy in Ry.



   .. py:method:: get_efermi()

      Get fermi energy in eV.



   .. py:property:: job_done

      Check if job is completed.



   .. py:method:: get_band_enegies()

      Get band energies in eV.



.. py:class:: DataFileSchema(filename='', data={}, set_key=None)

   Bases: :py:obj:`object`


   Module to parse data-file-schema.xml file.


   .. py:attribute:: filename
      :value: ''



   .. py:attribute:: data


   .. py:attribute:: set_key
      :value: None



   .. py:method:: xml_to_dict()

      Read XML file.



   .. py:property:: final_energy

      Get final energy.



   .. py:property:: num_atoms

      Get total number of atoms.



   .. py:property:: energy_per_atom

      Get final energy per atom.



   .. py:property:: final_energy_breakdown

      Get final energy.



   .. py:property:: forces

      Get final forces.



   .. py:property:: stress

      Get final stress.



   .. py:property:: magnetization

      Get final magnetization.



   .. py:property:: qe_version

      Get QE version number.



   .. py:property:: is_spin_orbit

      Check if spin-orbit coupling in True.



   .. py:property:: is_spin_polarized

      Check if spin-polarization coupling in True.



   .. py:property:: initial_structure

      Get input atoms.



   .. py:property:: final_structure

      Get final atoms.



   .. py:property:: efermi

      Get Fermi energy.



   .. py:property:: functional

      Get name of DFT functional.



   .. py:property:: nelec

      Get number of electrons.



   .. py:property:: nkpts

      Get number of electrons.



   .. py:property:: nbands

      Get number of bands.



   .. py:property:: indir_gap

      Get indirect bandgap.



   .. py:method:: bandstruct_eigvals(plot=False, filename='band.png')

      Get eigenvalues to plot bandstructure.



   .. py:method:: dos(smearing=0.2, plot=False, filename='dos.png')

      Density of states.



.. py:class:: ProjHamXml(filename='projham_K.xml', data=None)

   Bases: :py:obj:`object`


   Module to parse projham_K.xml.


   .. py:attribute:: filename
      :value: 'projham_K.xml'



   .. py:attribute:: data
      :value: None



   .. py:method:: read()

      Read file.



   .. py:method:: get_crystal()

      Get crystal info.



   .. py:method:: get_tight_binding()

      Get tight_binding parameters.



   .. py:method:: calculate_eigenvalues(kpoint=None, kind=-1)

      Calculate eigenvalues.



   .. py:method:: solve_ham(proj=None)

      Solve hamiltonian.



   .. py:method:: count_orbs()

      Count orbitals.



   .. py:method:: decide_projection(proj_atoms=None, proj_orbs=None)

      Decide projections.



   .. py:method:: dos(smearing=0.3, npts=500, proj_atoms=None, proj_orbs=None, do_proj=True)

      Get DOS.