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

.. only:: html

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

        Click :ref:`here <sphx_glr_download_flow_gallery_run_eph_al.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_eph_al.py:


Flow for E-PH calculations
==========================

This flow computes the phonon linewidths and the Eliashberg function in Al.

.. GENERATED FROM PYTHON SOURCE LINES 8-115



.. image:: /flow_gallery/images/sphx_glr_run_eph_al_001.png
    :alt: run eph al
    :class: sphx-glr-single-img





.. 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):
        # 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_")

        # Preparatory run for E-PH calculations.
        # The sequence of datasets makes the ground states and
        # all of the independent perturbations of the single Al atom
        # for the irreducible qpoints in a 4x4x4 grid.
        # Note that the q-point grid must be a sub-grid of the k-point grid (here 8x8x8)
        pseudos = abidata.pseudos("Al.oncvpsp")

        structure = abilab.Structure.from_abivars(
            acell=3 * [7.5],
            rprim=[0.0, 0.5, 0.5,
                   0.5, 0.0, 0.5,
                   0.5, 0.5, 0.0],
            typat=1,
            xred=[0.0, 0.0, 0.0],
            ntypat=1,
            znucl=13,
        )

        same_structure = abilab.Structure.fcc(a=7.5, species=["Al"], units="bohr")
        assert same_structure == structure

        gs_inp = abilab.AbinitInput(structure, pseudos)

        gs_inp.set_vars(
            ecut=8.0,
            nband=5,
            occopt=7,    # include metallic occupation function with a small smearing
            tsmear=0.04,
            tolvrs=1e-7,
        )

        # The kpoint grid is minimalistic to keep the calculation manageable.
        gs_inp.set_kmesh(
            ngkpt=[8, 8, 8],
            shiftk=[0.0, 0.0, 0.0],
        )

        # Phonon calculation with 4x4x4
        ddb_ngqpt = [4, 4, 4]
        qpoints = gs_inp.abiget_ibz(ngkpt=ddb_ngqpt, shiftk=[0, 0, 0], kptopt=1).points

        flow = flowtk.Flow(options.workdir, manager=options.manager)
        work0 = flow.register_scf_task(gs_inp)

        ph_work = flowtk.PhononWork.from_scf_task(work0[0], qpoints)
        flow.register_work(ph_work)

        eph_work = flow.register_work(flowtk.Work())
        eph_deps = {work0[0]: "WFK", ph_work: ["DDB", "DVDB"]}

        for eph_ngqpt_fine in [(4, 4, 4,), (8, 8, 8)]:
            # Build input file for E-PH run.
            eph_inp = gs_inp.new_with_vars(
                optdriver=7,
                ddb_ngqpt=ddb_ngqpt,           # q-mesh used to produce the DDB file (must be consistent with DDB data)
                eph_intmeth=2,                 # Tetra method
                eph_fsewin="0.8 eV",           # Energy window around Ef
                eph_mustar=0.12,               # mustar parameter
                eph_ngqpt_fine=eph_ngqpt_fine, # Interpolate DFPT potentials if != ddb_ngqpt
            )

            # Set q-path for phonons and phonon linewidths.
            eph_inp.set_qpath(20)

            # TODO: Define wstep and smear
            # Set q-mesh for phonons DOS and a2F(w)
            eph_inp.set_phdos_qmesh(nqsmall=16, method="tetra")
            eph_work.register_eph_task(eph_inp, deps=eph_deps)

        flow.allocate(use_smartio=True)

        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())


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

   **Total running time of the script:** ( 0 minutes  1.650 seconds)


.. _sphx_glr_download_flow_gallery_run_eph_al.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_eph_al.ipynb
      :alt: Launch binder
      :width: 150 px


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

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



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

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


.. only:: html

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

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