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raolixiang-up · May 6, 2021 · 86b0eba · 86b0eba
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diff --git a/docs/source/getting_started.rst b/docs/source/getting_started.rst
@@ -10,7 +10,7 @@ require other packages.
 * Python 3
 * `Matplotlib <https://matplotlib.org/>`_ (only required for interactive plotting features).
 * `Atomic Simulation Environment <https://wiki.fysik.dtu.dk/ase/>`_ (only required for reading Gaussian cube files and for atom centred averaging).
-* `Pandas <https://pandas.pydata.org/>`_ (can speed up I/O of files significantly).
+* `Pandas <https://pandas.pydata.org/>`_ (can speed up I/O of files significantly; version 1.2.0 or greater).
 
 Installation
 ------------

diff --git a/docs/source/images/hj-offset.png b/docs/source/images/hj-offset.png
diff --git a/docs/source/images/hj.png b/docs/source/images/hj.png
diff --git a/docs/source/tutorials.rst b/docs/source/tutorials.rst
@@ -7,7 +7,8 @@ Planar averaging of a potential
 -------------------------------
 
 This example is for plotting the planar average of a potential along a vector (here it is z). The only variables which need to be set are in the first three lines. 
-Note ``LOCPOT`` file is just a regular ``VASP`` grid file.
+Note ``LOCPOT`` file is just a regular ``VASP`` grid file. You can find a ``Jupyter`` notebook of this tutorian in the main repository under 
+``tutorials/Slab/SlabCalculation.ipynb``
 
 Here ``lattice_vector`` is the length of a repeat unit in the direction
 of the averaging, it is used to calculate the macroscopic average.
@@ -48,9 +49,72 @@ Finally we get planar and macroscopic averages and save and plot these.
     np.savetxt(planar_file, planar)
     np.savetxt(macroscopic_file, macro)
 
+Heterojunction offset
+---------------------
 
+This example gets the potential offset at a heterojunction interface. You can find a ``Jupyter`` notebook of this tutorian in the main repository under
+``tutorials/HeteroJunction/HeteroJunction.ipynb``. Note that this tutorial uses the ``LOCPOT`` in the ``HeteroJunction`` directory of ``tutorials``.
 
+.. image:: images/hj.png
+  :width: 700
+  :alt: Alternative text
 
+Here ``lattice_vector`` is the length of a repeat unit in the direction
+of the averaging, it is used to calculate the macroscopic average.
+
+.. code:: python
+
+    import os
+    import macrodensity as md
+    import math
+    import numpy as np
+    import matplotlib.pyplot as plt
+    import matplotlib as mpl
+
+    input_file = 'LOCPOT'
+    lattice_vector = 3.6
+    output_file = 'planar.dat'
+
+    vasp_pot, NGX, NGY, NGZ, Lattice = md.read_vasp_density(input_file)
+    vector_a,vector_b,vector_c,av,bv,cv = md.matrix_2_abc(Lattice)
+    resolution_x = vector_a/NGX
+    resolution_y = vector_b/NGY
+    resolution_z = vector_c/NGZ
+    grid_pot, electrons = md.density_2_grid(vasp_pot,NGX,NGY,NGZ)
+
+    ## POTENTIAL
+    planar = md.planar_average(grid_pot, NGX, NGY, NGZ)
+    ## MACROSCOPIC AVERAGE
+    macro  = md.macroscopic_average(planar, lattice_vector/2, resolution_z)
+
+We can now plot the results:
+
+.. code:: python
+
+    fig, ax1 = plt.subplots(1, 1, sharex=True)
+
+    textsize = 22
+    mpl.rcParams['xtick.labelsize'] = textsize
+    mpl.rcParams['ytick.labelsize'] = textsize
+    mpl.rcParams['figure.figsize'] = (15, 8)
+
+    ax1.plot(planar,label="Planar",lw=3)
+    ax1.plot(macro,label="Macroscopic",lw=3)
+
+    ax1.set_ylabel('V/V', fontsize=22)
+    ax1.set_xlabel('Grid position', fontsize=22)
+    
+    ax1.set_xlim(0,len(planar))
+
+    ax1.set_facecolor((0.95,0.95,0.95))
+    ax1.grid(True)
+
+    ax1.legend(fontsize=22)
+    plt.show()
+
+.. image:: images/hj-offset.png
+  :width: 700
+  :alt: Alternative text