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

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

.. _sphx_glr_gallery_plot_ifcs.py:


Interatomic Force Constants
============================

This example shows how to plot the longitudinal part
of the Interatomic Force Constants in real-space
starting from a DDB file.

See e.g. <https://journals.aps.org/prb/pdf/10.1103/PhysRevB.50.13035>

.. important::

    Note that a **manager.yml** configuration file and an abinit installation are required
    to run this script as AbiPy needs to invoke anaddb to compute the IFCs from the DDB file.

.. GENERATED FROM PYTHON SOURCE LINES 19-20

Open the DDB file for AlAs

.. GENERATED FROM PYTHON SOURCE LINES 20-29

.. code-block:: Python


    import os
    import abipy.data as abidata

    from abipy import abilab

    filepath = os.path.join(abidata.dirpath, "refs", "alas_phonons", "trf2_3_DDB")
    ddb = abilab.abiopen(filepath)








.. GENERATED FROM PYTHON SOURCE LINES 30-32

Call anaddb to compute the Interatomic Force Constants
Default args are: asr=2, chneut=1, dipdip=1.

.. GENERATED FROM PYTHON SOURCE LINES 32-35

.. code-block:: Python


    ifc = ddb.anaget_ifc()








.. GENERATED FROM PYTHON SOURCE LINES 36-37

Plot the total longitudinal IFCs in local coordinates,

.. GENERATED FROM PYTHON SOURCE LINES 37-40

.. code-block:: Python


    ifc.plot_longitudinal_ifc(title="Total Longitudinal IFCs")




.. image-sg:: /gallery/images/sphx_glr_plot_ifcs_001.png
   :alt: Total Longitudinal IFCs
   :srcset: /gallery/images/sphx_glr_plot_ifcs_001.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 41-42

Plot the short range longitudinal IFCs in local coordinates,

.. GENERATED FROM PYTHON SOURCE LINES 42-45

.. code-block:: Python


    ifc.plot_longitudinal_ifc_short_range(title="Longitudinal SR-IFCs")




.. image-sg:: /gallery/images/sphx_glr_plot_ifcs_002.png
   :alt: Longitudinal SR-IFCs
   :srcset: /gallery/images/sphx_glr_plot_ifcs_002.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 46-47

Plot the Ewald part of the IFCs in local coordinates,

.. GENERATED FROM PYTHON SOURCE LINES 47-49

.. code-block:: Python


    ifc.plot_longitudinal_ifc_ewald(title="Longitudinal LR-IFCs")



.. image-sg:: /gallery/images/sphx_glr_plot_ifcs_003.png
   :alt: Longitudinal LR-IFCs
   :srcset: /gallery/images/sphx_glr_plot_ifcs_003.png
   :class: sphx-glr-single-img






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

   **Total running time of the script:** (0 minutes 1.127 seconds)


.. _sphx_glr_download_gallery_plot_ifcs.py:

.. only:: html

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

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

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

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

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

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

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


.. only:: html

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

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