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

.. only:: html

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

        Click :ref:`here <sphx_glr_download_flow_gallery_run_nonlinear.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_flow_gallery_run_nonlinear.py:


Nnon-linear optical properties with DFPT
========================================

Flow to compute non-linear optical properties with DFPT (static limit).

.. GENERATED FROM PYTHON SOURCE LINES 8-83



.. image:: /flow_gallery/images/sphx_glr_run_nonlinear_001.png
    :alt: run nonlinear
    :class: sphx-glr-single-img





.. code-block:: default

    import sys
    import os
    import abipy.flowtk as flowtk
    import abipy.data as abidata

    from abipy import abilab

    # NB: This flow requires abinit >= "8.5.2"


    def make_scf_input(ecut=10, ngkpt=(8, 8, 8)):
        """
        This function constructs an `AbinitInput` for performing a
        GS-SCF calculation in crystalline AlAs.

        Args:
            ecut: cutoff energy in Ha.
            ngkpt: 3 integers specifying the k-mesh for the electrons.

        Return:
            `AbinitInput` object
        """
        # Initialize the AlAs structure from an internal database. Use the pseudos shipped with AbiPy.
        gs_inp = abilab.AbinitInput(structure=abidata.structure_from_ucell("AlAs"),
                                    pseudos=abidata.pseudos("13al.981214.fhi", "33as.pspnc"))

        # Set the value of the Abinit variables needed for GS runs.
        gs_inp.set_vars(
            nband=4,
            ecut=ecut,
            ngkpt=ngkpt,
            nshiftk=1,
            shiftk=[0.0, 0.0, 0.0],
            ixc=7,
            nstep=500,
            iscf=7,
            diemac=5.0,
            toldfe=1.0e-22,
            nbdbuf=0,
            kptopt=1,
        )

        #gs_inp.set_mnemonics(True)
        return gs_inp


    def build_flow(options):
        if not options.workdir:
            options.workdir = os.path.basename(sys.argv[0]).replace(".py", "").replace("run_", "flow_")

        scf_input = make_scf_input(ecut=10, ngkpt=(6, 6, 6))
        return flowtk.NonLinearCoeffFlow.from_scf_input(options.workdir, scf_input)


    # This block generates the thumbnails in the AbiPy gallery.
    # You can safely REMOVE this part if you are using this script for production runs.
    if os.getenv("READTHEDOCS", False):
        __name__ = None
        import tempfile
        options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
        build_flow(options).graphviz_imshow()


    @flowtk.flow_main
    def main(options):
        """
        This is our main function that will be invoked by the script.
        flow_main is a decorator implementing the command line interface.
        Command line args are stored in `options`.
        """
        return build_flow(options)


    if __name__ == "__main__":
        sys.exit(main())


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

   **Total running time of the script:** ( 0 minutes  0.766 seconds)


.. _sphx_glr_download_flow_gallery_run_nonlinear.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/flow_gallery/run_nonlinear.ipynb
      :alt: Launch binder
      :width: 150 px


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

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



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

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


.. only:: html

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

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