.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "gallery/plot_lumi_1D_nv_center.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_lumi_1D_nv_center.py>`
        to download the full example code.

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

.. _sphx_glr_gallery_plot_lumi_1D_nv_center.py:


Luminescent properties (1D-CCM)
===============================

This example shows how to post-process the results of a LumiWork
following a one-dimensional configuration coordinate model (1D-CCM).
Based on NV- center in diamond (64 atoms supercell).

.. GENERATED FROM PYTHON SOURCE LINES 10-14

.. code-block:: Python


    import abipy.data as abidata
    from abipy.lumi.deltaSCF import DeltaSCF








.. GENERATED FROM PYTHON SOURCE LINES 15-16

Read the 4 points netcdf file produced by a LumiWork

.. GENERATED FROM PYTHON SOURCE LINES 16-26

.. code-block:: Python


    NV_center = DeltaSCF.from_four_points_file(
        [
            abidata.ref_file("relaxed_gs_out_GSR.nc"),
            abidata.ref_file("unrelaxed_ex_out_GSR.nc"),
            abidata.ref_file("relaxed_ex_out_GSR.nc"),
            abidata.ref_file("unrelaxed_gs_out_GSR.nc"),
        ]
    )








.. GENERATED FROM PYTHON SOURCE LINES 27-28

To draw the configuration coordinates diagram.

.. GENERATED FROM PYTHON SOURCE LINES 28-31

.. code-block:: Python


    NV_center.draw_displaced_parabolas(scale_eff_freq=4)




.. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_001.png
   :alt: plot lumi 1D nv center
   :srcset: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_001.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 32-33

To plot the luminescence lineshape following the one effective phonon mode model at 0K

.. GENERATED FROM PYTHON SOURCE LINES 33-38

.. code-block:: Python


    NV_center.plot_lineshape_1D_zero_temp(
        energy_range=[0.5, 3], max_m=20, phonon_width=0.02, with_omega_cube=True, normalized="Sum"
    )




.. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_002.png
   :alt: plot lumi 1D nv center
   :srcset: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_002.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 39-40

To get a panda dataframe with the main results:

.. GENERATED FROM PYTHON SOURCE LINES 40-42

.. code-block:: Python

    NV_center.get_dataframe()








.. GENERATED FROM PYTHON SOURCE LINES 43-44

To plot the magnitude of the displacements/forces, from the N atom.

.. GENERATED FROM PYTHON SOURCE LINES 44-48

.. code-block:: Python


    NV_center.plot_delta_R_distance(defect_symbol="N")
    NV_center.plot_delta_F_distance(defect_symbol="N")




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


    *

      .. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_003.png
         :alt: plot lumi 1D nv center
         :srcset: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_003.png
         :class: sphx-glr-multi-img

    *

      .. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_004.png
         :alt: plot lumi 1D nv center
         :srcset: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_004.png
         :class: sphx-glr-multi-img





.. GENERATED FROM PYTHON SOURCE LINES 49-50

To visualise displacements in 3D

.. GENERATED FROM PYTHON SOURCE LINES 50-53

.. code-block:: Python


    NV_center.displacements_visu()




.. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_005.png
   :alt: plot lumi 1D nv center
   :srcset: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_005.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 54-56

To plot the four band structures associated to each point
nscf_files are obtained in a LumiWork by activating the BS computations

.. GENERATED FROM PYTHON SOURCE LINES 56-66

.. code-block:: Python


    nscf_files = [
        abidata.ref_file("relaxed_gs_nscf_GSR.nc"),
        abidata.ref_file("unrelaxed_ex_nscf_GSR.nc"),
        abidata.ref_file("relaxed_ex_nscf_GSR.nc"),
        abidata.ref_file("unrelaxed_gs_nscf_GSR.nc"),
    ]

    NV_center.plot_four_BandStructures(nscf_files, ylims=[-4, 4])




.. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_006.png
   :alt: $A_g$, $A_g^*$, $A_e^*$, $A_e$
   :srcset: /gallery/images/sphx_glr_plot_lumi_1D_nv_center_006.png
   :class: sphx-glr-single-img






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

   **Total running time of the script:** (0 minutes 3.615 seconds)


.. _sphx_glr_download_gallery_plot_lumi_1D_nv_center.py:

.. only:: html

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

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

      :download:`Download Jupyter notebook: plot_lumi_1D_nv_center.ipynb <plot_lumi_1D_nv_center.ipynb>`

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

      :download:`Download Python source code: plot_lumi_1D_nv_center.py <plot_lumi_1D_nv_center.py>`

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

      :download:`Download zipped: plot_lumi_1D_nv_center.zip <plot_lumi_1D_nv_center.zip>`


.. only:: html

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

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