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

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

.. _sphx_glr_flow_gallery_run_effmass_finitediff.py:


Effective masses with finite difference
=======================================

Flow to compute effective masses with finite difference methods.
Derivatives are computed along lines in k-space.

.. GENERATED FROM PYTHON SOURCE LINES 9-110

.. code-block:: Python


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


    def make_scf_input(nspinor=1, usepaw=0):
        """Returns GS input file for Silicon"""
        if nspinor == 1:
            pseudos = abidata.pseudos("14si.pspnc") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml")
        else:
            pseudos = abidata.pseudos("Si_r.psp8") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml")

        structure = dict(
             ntypat=1,
             natom=2,
             typat=[1, 1],
             znucl=14,
             #acell=3 * [10.26310667319252], # https://docs.abinit.org/tests/v7/Input/t82.in
             acell=3 * [10.2073557], # 5.4015 Ang
             rprim=[[0.0,  0.5,  0.5],
                    [0.5,  0.0,  0.5],
                    [0.5,  0.5,  0.0]],
             xred=[ [0.0 , 0.0 , 0.0],
                    [0.25, 0.25, 0.25]],
        )

        # Build input
        scf_input = abilab.AbinitInput(structure=structure, pseudos=pseudos)

        # Set variables
        scf_input.set_vars(
            ecut=12,
            nband=8 if nspinor == 1 else 16,
            nspinor=nspinor,
            tolvrs=1e-8,
        )

        if scf_input.ispaw:
            scf_input.set_vars(pawecutdg=2 * scf_input["ecut"])

        scf_input.set_kmesh(ngkpt=[8, 8, 8], shiftk=[0, 0, 0])

        return scf_input


    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 the SCF input (here NC with SOC)
        scf_input = make_scf_input(nspinor=2, usepaw=0)

        # Build the flow with different steps.
        from abipy.flowtk.effmass_works import EffMassLineWork
        flow = flowtk.Flow(workdir=options.workdir, manager=options.manager)

        # Multiple calculations with different step for finite difference.
        # Use ndivsm != 0 at the first iteration to compute band structure along
        for i, step in enumerate((0.01, 0.005)):
            if i == 0: den_node = None
            work = EffMassLineWork.from_scf_input(scf_input, k0_list=(0, 0, 0),
                                                  step=step, npts=10,
                                                  red_dirs=[[1, 0, 0], [1, 1, 0]],
                                                  #cart_dirs=[[1, 0, 0], [1, 1, 1], [1, 1, 0]],
                                                  ndivsm=-20 if i == 0 else 0,
                                                  den_node=den_node)

            # Will start from the DEN file produced in the first iteration.
            if i == 0: den_node = work[0]
            flow.register_work(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):
        """
        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-sg:: /flow_gallery/images/sphx_glr_run_effmass_finitediff_001.png
   :alt: run effmass finitediff
   :srcset: /flow_gallery/images/sphx_glr_run_effmass_finitediff_001.png
   :class: sphx-glr-single-img


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

 .. code-block:: none

    nspinor 2 with nspden 4 requires kptopt 4




.. GENERATED FROM PYTHON SOURCE LINES 111-114

Run the script with:

    run_effmass_finitediff -s


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

   **Total running time of the script:** (0 minutes 0.303 seconds)


.. _sphx_glr_download_flow_gallery_run_effmass_finitediff.py:

.. only:: html

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

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

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

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

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

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

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


.. only:: html

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

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