.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "flow_gallery/run_gwr_g0w0.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

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

        :ref:`Go to the end <sphx_glr_download_flow_gallery_run_gwr_g0w0.py>`
        to download the full example code.

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

.. _sphx_glr_flow_gallery_run_gwr_g0w0.py:


GWR flow with convergence studies
=================================

This script shows how to compute the G0W0 corrections in silicon.
More specifically, we build a flow to analyze the convergence of the QP corrections
wrt to the number of bands in the self-energy. More complicated convergence studies
can be implemented on the basis of this example.

.. GENERATED FROM PYTHON SOURCE LINES 11-98



.. image-sg:: /flow_gallery/images/sphx_glr_run_gwr_g0w0_001.png
   :alt: run gwr g0w0
   :srcset: /flow_gallery/images/sphx_glr_run_gwr_g0w0_001.png
   :class: sphx-glr-single-img


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

 .. code-block:: none

    Downloading repository from: https://github.com/PseudoDojo/ONCVPSP-PBE-PDv0.4/archive/refs/heads/master.zip ...
    Installing ONCVPSP-PBE-SR-PDv0.4 in: /home/runner/.abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4

      0%|          | 0.00/95.5M [00:00<?, ?iB/s]
      2%|▏         | 2.10M/95.5M [00:00<00:04, 18.8MiB/s]
     24%|██▍       | 23.1M/95.5M [00:00<00:00, 120MiB/s] 
     48%|████▊     | 46.1M/95.5M [00:00<00:00, 161MiB/s]
     70%|███████   | 67.1M/95.5M [00:00<00:00, 179MiB/s]
     94%|█████████▍| 90.2M/95.5M [00:00<00:00, 190MiB/s]
    100%|██████████| 95.5M/95.5M [00:00<00:00, 169MiB/s]

    Validating md5 checksums of ONCVPSP-PBE-SR-PDv0.4...
    Checksum test: OK
    Installation completed successfully in 2.15 [s]






|

.. code-block:: Python


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

    from abipy import flowtk
    from abipy.flowtk.gwr_works import DirectDiagoWork, GWRSigmaConvWork


    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_")

        # IMPORTANT: Note stringent table to have semi-core states.
        from abipy.flowtk.psrepos import get_oncvpsp_pseudos
        pseudos = get_oncvpsp_pseudos(xc_name="PBE", version="0.4",
                                      relativity_type="SR", accuracy="stringent")

        scf_input = abilab.AbinitInput(structure=data.cif_file("si.cif"), pseudos=pseudos)

        num_ele = scf_input.num_valence_electrons

        # Global variables.
        scf_input.set_vars(
            ecut=6,
            nband=num_ele // 2,
            tolvrs=1e-8,
            paral_kgb=1,
        )

        # IMPORTANT: k-grid for GWR must be Gamma-centered.
        scf_input.set_kmesh(ngkpt=[2, 2, 2], shiftk=[0.0, 0.0, 0.0])

        flow = flowtk.Flow(workdir=options.workdir)

        # GS-SCF run to get the DEN, followed by direct diago to obtain green_nband bands.
        green_nband = -1  # -1 this means full diago
        diago_work = DirectDiagoWork.from_scf_input(scf_input, green_nband)
        flow.register_work(diago_work)

        # Build template for GWR.
        gwr_template = scf_input.make_gwr_qprange_input(gwr_ntau=6, nband=8, ecuteps=4, ecutwfn=2)

        # Two possibilities:
        # 1) To change the value of one variable, use:

        varname_values = ("nband", [8, 12, 14])

        # 2) To take the Cartesian product of two or more variables use e.g.:
        #
        #varname_values = [
        #   ("nband", [50, 100]),
        #   ("ecuteps", [2, 4]),
        #]

        # Can also use strings with path to files for den_node and wfk_node
        # so that one does not need to recompute these files.

        gwr_work = GWRSigmaConvWork.from_varname_values(
                varname_values,
                gwr_template,
                den_node=diago_work.scf_task,
                wfk_node=diago_work.diago_task,
        )
        flow.register_work(gwr_work)

        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):
        return build_flow(options)


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


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

   **Total running time of the script:** (0 minutes 2.521 seconds)


.. _sphx_glr_download_flow_gallery_run_gwr_g0w0.py:

.. only:: html

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

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

      :download:`Download Jupyter notebook: run_gwr_g0w0.ipynb <run_gwr_g0w0.ipynb>`

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

      :download:`Download Python source code: run_gwr_g0w0.py <run_gwr_g0w0.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: run_gwr_g0w0.zip <run_gwr_g0w0.zip>`


.. only:: html

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

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