.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "gallery/plot_qpbands_with_interpolation.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        Click :ref:`here <sphx_glr_download_gallery_plot_qpbands_with_interpolation.py>`
        to download the full example code or to run this example in your browser via Binder

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_gallery_plot_qpbands_with_interpolation.py:


GW corrections
==============

This example shows how to interpolate the GW corrections and use the interpolated
values to correct the KS band structure computed on a high symmetry k-path and
the KS energies of a k-mesh. Finally, the KS and the GW results are plotted with matplotlib.

.. GENERATED FROM PYTHON SOURCE LINES 10-72



.. rst-class:: sphx-glr-horizontal


    *

      .. image:: /gallery/images/sphx_glr_plot_qpbands_with_interpolation_001.png
          :alt: Si$_{2}$: $E^{dir}_{gap}$ = 3.13, $E^{fund}_{gap}$ = 1.04 (eV)
          :class: sphx-glr-multi-img

    *

      .. image:: /gallery/images/sphx_glr_plot_qpbands_with_interpolation_002.png
          :alt: Combiplot
          :class: sphx-glr-multi-img

    *

      .. image:: /gallery/images/sphx_glr_plot_qpbands_with_interpolation_003.png
          :alt: Boxplot, LDA, GW (interpolated)
          :class: sphx-glr-multi-img

    *

      .. image:: /gallery/images/sphx_glr_plot_qpbands_with_interpolation_004.png
          :alt: Combiboxplot
          :class: sphx-glr-multi-img

    *

      .. image:: /gallery/images/sphx_glr_plot_qpbands_with_interpolation_005.png
          :alt: Gridplot, Si$_{2}$: $E^{dir}_{gap}$ = 2.53, $E^{fund}_{gap}$ = 0.52 (eV), Si$_{2}$: $E^{dir}_{gap}$ = 3.13, $E^{fund}_{gap}$ = 1.04 (eV)
          :class: sphx-glr-multi-img


.. rst-class:: sphx-glr-script-out

 Out:

 .. code-block:: none

    sigres.structure and ks_ebands_kpath.structures differ. Check your files!
    Using: 30 star-functions. nstars/nk: 5.0
    FIT vs input data: Mean Absolute Error= 1.013e-13 (meV)
    sigres.structure and ks_ebands_kpath.structures differ. Check your files!






|

.. code-block:: default

    import abipy.data as abidata
    from abipy.abilab import abiopen, ElectronBandsPlotter

    # Get quasiparticle results from the SIGRES.nc database.
    sigres = abiopen(abidata.ref_file("si_g0w0ppm_nband30_SIGRES.nc"))

    # Read the KS band energies computed on the k-path
    with abiopen(abidata.ref_file("si_nscf_GSR.nc")) as gsr_nscf:
        ks_ebands_kpath = gsr_nscf.ebands

    # Read the KS band energies computed on the Monkhorst-Pack (MP) mesh
    # and compute the DOS with the Gaussian method
    with abiopen(abidata.ref_file("si_scf_GSR.nc")) as gsr_scf:
        ks_ebands_kmesh = gsr_scf.ebands

    ks_edos = ks_ebands_kmesh.get_edos()

    # Interpolate the QP corrections and use the interpolated values to correct
    # the KS energies stored in `ks_ebands_kpath` and `ks_ebands_kmesh`.
    #
    # The QP energies are returned in r.qp_ebands_kpath and r.qp_ebands_kmesh.
    # Note that the KS energies are optional but this is the recommended approach
    # because the code will interpolate the corrections instead of the QP energies.

    r = sigres.interpolate(lpratio=5,
                           ks_ebands_kpath=ks_ebands_kpath,
                           ks_ebands_kmesh=ks_ebands_kmesh
                           )
    qp_edos = r.qp_ebands_kmesh.get_edos()

    # Get points with ab-initio QP energies from the SIGRES so that
    # we can plot the interpolate interpolated QP band structure with the first principles results.
    # This part is optional
    points = sigres.get_points_from_ebands(r.qp_ebands_kpath, size=24)
    r.qp_ebands_kpath.plot(points=points, with_gaps=True)
    #raise ValueError()

    # Shortcut: pass the name of the GSR files directly.
    #r = sigres.interpolate(ks_ebands_kpath=abidata.ref_file("si_nscf_GSR.nc"),
    #                       ks_ebands_kmesh=abidata.ref_file("si_scf_GSR.nc"))
    #ks_edos = r.ks_ebands_kmesh.get_edos()
    #qp_edos = r.qp_ebands_kmesh.get_edos()

    # Use ElectronBandsPlotter to plot the KS and the QP band structure with matplotlib.
    plotter = ElectronBandsPlotter()
    plotter.add_ebands("LDA", ks_ebands_kpath, edos=ks_edos)
    plotter.add_ebands("GW (interpolated)", r.qp_ebands_kpath, edos=qp_edos)

    # Get pandas dataframe with band structure parameters.
    #df = plotter.get_ebands_frame()
    #print(df)

    # By default, the two band energies are shifted wrt to *their* fermi level.
    # Use e=0 if you don't want to shift the eigenvalus
    # so that it's possible to visualize the QP corrections.
    plotter.combiplot(title="Combiplot")
    plotter.boxplot(swarm=True, title="Boxplot")
    plotter.combiboxplot(swarm=True, title="Combiboxplot")
    # sphinx_gallery_thumbnail_number = 4
    plotter.gridplot(title="Gridplot", with_gaps=True)

    sigres.close()


.. rst-class:: sphx-glr-timing

   **Total running time of the script:** ( 0 minutes  2.490 seconds)


.. _sphx_glr_download_gallery_plot_qpbands_with_interpolation.py:


.. only :: html

 .. container:: sphx-glr-footer
    :class: sphx-glr-footer-example


  .. container:: binder-badge

    .. image:: images/binder_badge_logo.svg
      :target: https://mybinder.org/v2/gh/abinit/abipy/gh-pages?filepath=notebooks/gallery/plot_qpbands_with_interpolation.ipynb
      :alt: Launch binder
      :width: 150 px


  .. container:: sphx-glr-download sphx-glr-download-python

     :download:`Download Python source code: plot_qpbands_with_interpolation.py <plot_qpbands_with_interpolation.py>`



  .. container:: sphx-glr-download sphx-glr-download-jupyter

     :download:`Download Jupyter notebook: plot_qpbands_with_interpolation.ipynb <plot_qpbands_with_interpolation.ipynb>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_