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

.. only:: html

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

        Click :ref:`here <sphx_glr_download_flow_gallery_run_frohlich_zpr_from_ddb.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_frohlich_zpr_from_ddb.py:


Estimate the ZPR of band edges with generalized Frohlich model
==============================================================

Flow to estimate the zero-point renormalization at the band edges
using the generalized Frohlich model. The flow uses DFPT to compute
the effective masses at the band edges (automatically detected by performing a NSCF run with a k-path),
and uses an external DDB file providing BECS, eps_inf and phonon frequencies at Gamma.

.. GENERATED FROM PYTHON SOURCE LINES 11-80

.. code-block:: default


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


    def build_flow(options):

        # Set working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
        if not options.workdir:
            options.workdir = os.path.basename(sys.argv[0]).replace(".py", "").replace("run_", "flow_")

        # Get structure from DDB file.
        ddb_path = abidata.ref_file("refs/mgo_v8t57/mgo_zpr_t57o_DS3_DDB")
        with abilab.abiopen(ddb_path) as ddb:
            structure = ddb.structure

        # Build SCF input using structure from DDB file.
        pseudos = abidata.pseudos("Ca.psp8", "O.psp8")
        scf_input = abilab.AbinitInput(structure=structure, pseudos=pseudos)

        # Set other input variables. These quantities are system-depedent.
        # Here we use parameters similar to https://docs.abinit.org/tests/v8/Input/t57.in
        scf_input.set_vars(
            nband=12,
            nbdbuf=2,
            diemac=6,
            ecut=30,                # Underconverged ecut.
            #ecut=15,
            nstep=100,
            tolvrs=1e-16,
            kptrlatt=[-2,  2,  2,   # In cartesian coordinates, this grid is simple cubic
                       2, -2,  2,
                       2,  2, -2],
        )

        # Build the flow to detect band edges, compute effective masses and finally obtain an estimate for the ZPR
        # BECS/phonons/eps_inf are taken from ddb_node.
        from abipy.flowtk.effmass_works import FrohlichZPRFlow
        flow = FrohlichZPRFlow.from_scf_input(options.workdir, scf_input, ddb_node=ddb_path, ndivsm=2, tolwfr=1e-14,
                                              manager=options.manager)
        return flow


    # 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())





.. image:: /flow_gallery/images/sphx_glr_run_frohlich_zpr_from_ddb_001.png
    :alt: run frohlich zpr from ddb
    :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 81-85

Run the script with:

    run_frohlich_zpr_from_ddb.py -s



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

   **Total running time of the script:** ( 0 minutes  0.457 seconds)


.. _sphx_glr_download_flow_gallery_run_frohlich_zpr_from_ddb.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_frohlich_zpr_from_ddb.ipynb
      :alt: Launch binder
      :width: 150 px


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

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



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

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


.. only:: html

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

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