.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "gallery/plot_qha_2d.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_qha_2d.py>`
        to download the full example code.

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

.. _sphx_glr_gallery_plot_qha_2d.py:


QHA_2D method
=============

This example shows how to use the GSR.nc and PHDOS.nc files computed with different volumes
to compute thermodynamic properties within the quasi-harmonic approximation.

.. GENERATED FROM PYTHON SOURCE LINES 9-37

.. code-block:: Python

    import os
    import numpy as np
    import abipy.data as abidata

    from abipy.dfpt.qha_2D import QHA_2D

    bo_strains_a = [995, 1000, 1005, 1010, 1015]
    bo_strains_c = [995, 1000, 1005, 1010, 1015]
    phdos_strains_a = [1000, 1005, 1010]
    phdos_strains_c = [1000, 1005, 1010]

    # Root points to the directory in the git submodule with the output results.
    root = os.path.join(abidata.dirpath, "data_v-ZSISA-QHA.git", "ZnO_ZSISA_approximation")

    #gsr_paths = [[f"scale_{s1}_{s3}/out_GSR.nc" for s3 in bo_strains_c] for s1 in bo_strains_a]
    gsr_paths = [[os.path.join(root, f"scale_{s1}_{s3}/out_GSR_DDB") for s3 in bo_strains_c] for s1 in bo_strains_a]
    phdos_paths = [[os.path.join(root, f"scale_{s1}_{s3}/out_PHDOS.nc") for s3 in phdos_strains_c] for s1 in phdos_strains_a]

    bo_strains_a = (np.array(bo_strains_a) - 1000)/ 100
    bo_strains_c = (np.array(bo_strains_c) - 1000)/ 100
    bo_strains_ac = [bo_strains_a, bo_strains_c]

    phdos_strains_a = (np.array(phdos_strains_a) - 1000)/ 100
    phdos_strains_c = (np.array(phdos_strains_c) - 1000)/ 100
    phdos_strains_ac = [phdos_strains_a, phdos_strains_c]

    qha = QHA_2D.from_files(gsr_paths, phdos_paths, bo_strains_ac, phdos_strains_ac, gsr_file="DDB")








.. GENERATED FROM PYTHON SOURCE LINES 38-40

.. code-block:: Python

    qha.plot_energies()




.. image-sg:: /gallery/images/sphx_glr_plot_qha_2d_001.png
   :alt: BO Energy Surface in 3D
   :srcset: /gallery/images/sphx_glr_plot_qha_2d_001.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 41-43

.. code-block:: Python

    qha.plot_free_energies(tstop=500, tstart=0, num=6)




.. image-sg:: /gallery/images/sphx_glr_plot_qha_2d_002.png
   :alt: plot qha 2d
   :srcset: /gallery/images/sphx_glr_plot_qha_2d_002.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 44-46

.. code-block:: Python

    qha.plot_thermal_expansion(tstop=1000, tstart=0, num=101)




.. image-sg:: /gallery/images/sphx_glr_plot_qha_2d_003.png
   :alt: plot qha 2d
   :srcset: /gallery/images/sphx_glr_plot_qha_2d_003.png
   :class: sphx-glr-single-img


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

 .. code-block:: none

    Writing thermal expansion data to: thermal-expansion_data.txt




.. GENERATED FROM PYTHON SOURCE LINES 47-48

.. code-block:: Python

    qha.plot_lattice(tstop=1000, tstart=0, num=101)



.. image-sg:: /gallery/images/sphx_glr_plot_qha_2d_004.png
   :alt: Plots of a, c, and V (E$\infty$Vib2)
   :srcset: /gallery/images/sphx_glr_plot_qha_2d_004.png
   :class: sphx-glr-single-img






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

   **Total running time of the script:** (0 minutes 3.236 seconds)


.. _sphx_glr_download_gallery_plot_qha_2d.py:

.. only:: html

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

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

      :download:`Download Jupyter notebook: plot_qha_2d.ipynb <plot_qha_2d.ipynb>`

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

      :download:`Download Python source code: plot_qha_2d.py <plot_qha_2d.py>`

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

      :download:`Download zipped: plot_qha_2d.zip <plot_qha_2d.zip>`


.. only:: html

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

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