.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "flow_gallery/run_qha_zsisa.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_qha_zsisa.py>`
        to download the full example code.

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

.. _sphx_glr_flow_gallery_run_qha_zsisa.py:


Flow for quasi-harmonic calculations under development
======================================================
Warning: This code is still under development.

.. GENERATED FROM PYTHON SOURCE LINES 7-101



.. image-sg:: /flow_gallery/images/sphx_glr_run_qha_zsisa_001.png
   :alt: run qha zsisa
   :srcset: /flow_gallery/images/sphx_glr_run_qha_zsisa_001.png
   :class: sphx-glr-single-img





.. code-block:: Python

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

    from abipy import flowtk
    from abipy.flowtk.zsisa import ZsisaFlow


    def build_flow(options):
        """
        Create a `QhaFlow` for quasi-harmonic calculations.
        """
        # Working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
        if not options.workdir:
            __file__ = os.path.join(os.getcwd(), "run_qha_zsisa.py")
            options.workdir = os.path.basename(__file__).replace(".py", "").replace("run_", "flow_")

        # Initialize structure and pseudos for ZnO.
        structure = abilab.Structure.from_abistring("""
    natom 4
    ntypat 2
    typat
    1 1 2
    2
    znucl 30 8
    xred
       0.0000000000    0.0000000000   -0.0025137620
       0.3333333333    0.6666666667    0.4974862380
       0.0000000000    0.0000000000    0.3835201241
       0.3333333333    0.6666666667    0.8835201241
    acell    1.0    1.0    1.0
    rprim
       6.3016720624    0.0000000000    0.0000000000
      -3.1508360312    5.4574080923    0.0000000000
       0.0000000000    0.0000000000    9.7234377918
    """)

        # Initialize structure and pseudos
        structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))

        # Use NC PBE pseudos from pseudodojo v0.4
        from abipy.flowtk.psrepos import get_oncvpsp_pseudos
        pseudos = get_oncvpsp_pseudos(xc_name="PBEsol", version="0.4")

        # Select k-mesh for electrons and q-mesh for phonons.
        #ngkpt = [6, 6, 4]; ngqpt = [1, 1, 1]
        ngkpt = [2, 2, 2]; ngqpt = [1, 1, 1]

        with_becs = False
        with_quad = False
        #with_quad = not structure.has_zero_dynamical_quadrupoles

        scf_input = abilab.AbinitInput(structure, pseudos)

        # Set other important variables
        scf_input.set_vars(
            nband=scf_input.num_valence_electrons // 2,
            nline=10,
            nbdbuf=0,
            nstep=100,
            ecutsm=1.0,
            #tolvrs=1.0e-18,      # SCF stopping criterion (modify default)
            tolvrs=1.0e-6,      # SCF stopping criterion (modify default)
        )

        scf_input.set_kmesh(ngkpt=ngkpt, shiftk=[0, 0, 0])

        eps = 0.005
        return ZsisaFlow.from_scf_input(options.workdir, scf_input, eps, ngqpt,
                                        with_becs, with_quad, edos_ngkpt=None)


    # 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 0.223 seconds)


.. _sphx_glr_download_flow_gallery_run_qha_zsisa.py:

.. only:: html

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

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

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

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

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

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

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


.. only:: html

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

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