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

.. only:: html

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

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

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

.. _sphx_glr_gallery_plot_potentials.py:


Potentials
==========

This example shows how to plot the potentials stored in netcdf files.
Use the input variables `prtpot`, `prtvha`, `prtvhxc`, `prtvxc` with
`iomode 3` to produce these files at the end of the SCF-GS run.

.. GENERATED FROM PYTHON SOURCE LINES 10-46



.. rst-class:: sphx-glr-horizontal


    *

      .. image-sg:: /gallery/images/sphx_glr_plot_potentials_001.png
         :alt: $V_{hartree}(r)$
         :srcset: /gallery/images/sphx_glr_plot_potentials_001.png
         :class: sphx-glr-multi-img

    *

      .. image-sg:: /gallery/images/sphx_glr_plot_potentials_002.png
         :alt: $V_{xc}(r)$
         :srcset: /gallery/images/sphx_glr_plot_potentials_002.png
         :class: sphx-glr-multi-img

    *

      .. image-sg:: /gallery/images/sphx_glr_plot_potentials_003.png
         :alt: $V_{hxc}(r)$
         :srcset: /gallery/images/sphx_glr_plot_potentials_003.png
         :class: sphx-glr-multi-img

    *

      .. image-sg:: /gallery/images/sphx_glr_plot_potentials_004.png
         :alt: $V_{loc}(r)$
         :srcset: /gallery/images/sphx_glr_plot_potentials_004.png
         :class: sphx-glr-multi-img





.. code-block:: Python

    from abipy.abilab import abiopen
    import abipy.data as abidata

    # VKS = Hartree + XC potential + sum of local part of pseudos.
    with abiopen(abidata.ref_file("ni_666k_POT.nc")) as ncfile:
        vks = ncfile.vks

    #vks.plot_line(point1=[0, 0, 0], point2=[0, 4, 0], num=400, title="$V_{ks}(r)$")

    # Hartree potential.
    with abiopen(abidata.ref_file("ni_666k_VHA.nc")) as ncfile:
        vh = ncfile.vh

    vh.plot_line(point1=[0, 0, 0], point2=[0, 4, 0], num=400, title="$V_{hartree}(r)$")

    # XC potential.
    with abiopen(abidata.ref_file("ni_666k_VXC.nc")) as ncfile:
        vxc = ncfile.vxc

    vxc.plot_line(point1=[0, 0, 0], point2=[0, 4, 0], num=400, title="$V_{xc}(r)$")

    # Hartree + XC potential.
    with abiopen(abidata.ref_file("ni_666k_VHXC.nc")) as ncfile:
        vhxc = ncfile.vhxc

    vhxc.plot_line(point1=[0, 0, 0], point2=[0, 4, 0], num=400, title="$V_{hxc}(r)$")

    vloc = vks - vhxc
    vloc.plot_line(point1=[0, 0, 0], point2=[0, 4, 0], num=400, title="$V_{loc}(r)$")

    foo = vhxc - vh - vxc
    #foo.plot_line(point1=[0, 0, 0], point2=[0, 4, 0], num=400, title="$V_{hxc - h - xc}(r)$")

    # To plot the wavefunction along the lines connect the firt atom in the structure
    # and all the neighbors within a sphere of radius 3 Angstrom:
    #vxc.plot_line_neighbors(site_index=0, radius=3)


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

   **Total running time of the script:** (0 minutes 0.289 seconds)


.. _sphx_glr_download_gallery_plot_potentials.py:

.. only:: html

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

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

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

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

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

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

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


.. only:: html

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

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