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<h1>Source code for effmass.outputs</h1><div class="highlight"><pre>
<span></span><span class="ch">#! /usr/bin/env python3</span>
<span class="sd">"""</span>
<span class="sd">A module for plotting and summarising segments information, </span>
<span class="sd">density-of-states information and effective mass analysis.</span>
<span class="sd">"""</span>
<span class="kn">import</span> <span class="nn">matplotlib</span>
<span class="kn">import</span> <span class="nn">matplotlib.pyplot</span> <span class="k">as</span> <span class="nn">plt</span>
<span class="kn">import</span> <span class="nn">numpy</span> <span class="k">as</span> <span class="nn">np</span>
<span class="kn">from</span> <span class="nn">adjustText</span> <span class="kn">import</span> <span class="n">adjust_text</span>
<span class="kn">from</span> <span class="nn">effmass</span> <span class="kn">import</span> <span class="n">ev_to_hartree</span>
<span class="kn">from</span> <span class="nn">effmass.dos</span> <span class="kn">import</span> <span class="n">_check_integrated_dos_loaded</span>
<span class="kn">from</span> <span class="nn">effmass.dos</span> <span class="kn">import</span> <span class="n">_check_dos_loaded</span>
<span class="kn">from</span> <span class="nn">effmass.analysis</span> <span class="kn">import</span> <span class="n">_check_poly_order</span>
<div class="viewcode-block" id="plot_segments"><a class="viewcode-back" href="../../outputs.html#effmass.outputs.plot_segments">[docs]</a><span class="k">def</span> <span class="nf">plot_segments</span><span class="p">(</span><span class="n">Data</span><span class="p">,</span> <span class="n">Settings</span><span class="p">,</span> <span class="n">segments</span><span class="p">):</span>
<span class="sd">"""Plots bandstructure overlaid with the DFT-calculated points for each Segment</span>
<span class="sd"> instance. Each Segment is labelled with it's direction in reciprocal space</span>
<span class="sd"> and index number from the segments argument.</span>
<span class="sd"> Args:</span>
<span class="sd"> Data (Data): instance of the :class:`Data` class.</span>
<span class="sd"> Settings (Settings): instance of the :class:`Settings` class.</span>
<span class="sd"> segments (list(Segment)): A list of instances of the :class:`Segment` class.</span>
<span class="sd"> Returns:</span>
<span class="sd"> Figure, Axes: tuple containing instance of the `matplotlib.pyplot.figure <https://matplotlib.org/api/figure_api.html>`_ class and `matplotlib.pyplot.axes <https://matplotlib.org/api/axes_api.html>`_ class.</span>
<span class="sd"> Notes:</span>
<span class="sd"> The x-axis of the plot is not to scale.</span>
<span class="sd"> """</span>
<span class="n">fig</span> <span class="o">=</span> <span class="n">plt</span><span class="o">.</span><span class="n">figure</span><span class="p">(</span><span class="n">figsize</span><span class="o">=</span><span class="p">(</span><span class="mi">8</span><span class="p">,</span> <span class="mi">8</span><span class="p">))</span>
<span class="n">ax</span> <span class="o">=</span> <span class="n">fig</span><span class="o">.</span><span class="n">add_subplot</span><span class="p">(</span><span class="mi">111</span><span class="p">)</span>
<span class="p">[</span><span class="n">ax</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span><span class="nb">range</span><span class="p">(</span><span class="nb">len</span><span class="p">(</span><span class="n">Data</span><span class="o">.</span><span class="n">energies</span><span class="p">[</span><span class="n">i</span><span class="p">])),</span> <span class="n">Data</span><span class="o">.</span><span class="n">energies</span><span class="p">[</span><span class="n">i</span><span class="p">]</span> <span class="o">-</span> <span class="n">Data</span><span class="o">.</span><span class="n">VBM</span><span class="p">)</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="nb">len</span><span class="p">(</span><span class="n">Data</span><span class="o">.</span><span class="n">energies</span><span class="p">))]</span>
<span class="n">points</span> <span class="o">=</span> <span class="p">[</span><span class="n">ax</span><span class="o">.</span><span class="n">scatter</span><span class="p">(</span><span class="n">segments</span><span class="p">[</span><span class="n">i</span><span class="p">]</span><span class="o">.</span><span class="n">kpoint_indices</span><span class="p">,</span> <span class="n">segments</span><span class="p">[</span><span class="n">i</span><span class="p">]</span><span class="o">.</span><span class="n">energies</span> <span class="o">-</span> <span class="n">Data</span><span class="o">.</span><span class="n">VBM</span><span class="p">)</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="nb">len</span><span class="p">(</span><span class="n">segments</span><span class="p">))]</span>
<span class="n">texts</span> <span class="o">=</span> <span class="p">[</span><span class="n">ax</span><span class="o">.</span><span class="n">text</span><span class="p">(</span><span class="n">segments</span><span class="p">[</span><span class="n">i</span><span class="p">]</span><span class="o">.</span><span class="n">kpoint_indices</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">],</span> <span class="n">segments</span><span class="p">[</span><span class="n">i</span><span class="p">]</span><span class="o">.</span><span class="n">energies</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span> <span class="o">-</span> <span class="n">Data</span><span class="o">.</span><span class="n">VBM</span><span class="p">,</span> <span class="nb">str</span><span class="p">(</span><span class="n">i</span><span class="p">)</span><span class="o">+</span><span class="s2">", "</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">round</span><span class="p">(</span><span class="n">segments</span><span class="p">[</span><span class="n">i</span><span class="p">]</span><span class="o">.</span><span class="n">direction</span><span class="p">,</span><span class="mi">3</span><span class="p">)))</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="nb">len</span><span class="p">(</span><span class="n">segments</span><span class="p">))]</span>
<span class="n">adjust_text</span><span class="p">(</span><span class="n">texts</span><span class="p">,</span> <span class="n">arrowprops</span><span class="o">=</span><span class="nb">dict</span><span class="p">(</span><span class="n">arrowstyle</span><span class="o">=</span><span class="s1">'->'</span><span class="p">,</span> <span class="n">color</span><span class="o">=</span><span class="s1">'red'</span><span class="p">),</span> <span class="n">autoalign</span><span class="o">=</span><span class="s1">'x'</span><span class="p">,</span> <span class="n">force_text</span><span class="o">=</span><span class="p">(</span><span class="mf">0.01</span><span class="p">,</span><span class="mf">0.025</span><span class="p">))</span>
<span class="n">ax</span><span class="o">.</span><span class="n">set_ylim</span><span class="p">([</span>
<span class="o">-</span><span class="p">(</span><span class="n">Settings</span><span class="o">.</span><span class="n">extrema_search_depth</span> <span class="o">+</span> <span class="n">Settings</span><span class="o">.</span><span class="n">energy_range</span> <span class="o">+</span> <span class="mi">1</span><span class="p">),</span>
<span class="p">(</span><span class="n">Data</span><span class="o">.</span><span class="n">CBM</span> <span class="o">-</span> <span class="n">Data</span><span class="o">.</span><span class="n">VBM</span><span class="p">)</span> <span class="o">+</span>
<span class="p">(</span><span class="n">Settings</span><span class="o">.</span><span class="n">extrema_search_depth</span> <span class="o">+</span> <span class="n">Settings</span><span class="o">.</span><span class="n">energy_range</span> <span class="o">+</span> <span class="mi">1</span><span class="p">)</span>
<span class="p">])</span>
<span class="k">return</span> <span class="n">fig</span><span class="p">,</span> <span class="n">ax</span></div>
<div class="viewcode-block" id="plot_integrated_dos"><a class="viewcode-back" href="../../outputs.html#effmass.outputs.plot_integrated_dos">[docs]</a><span class="k">def</span> <span class="nf">plot_integrated_dos</span><span class="p">(</span><span class="n">DataVasp</span><span class="p">):</span>
<span class="sd">"""Plots integrated density of states (states/unit-cell) against energy</span>
<span class="sd"> (eV).</span>
<span class="sd"> Args:</span>
<span class="sd"> DataVasp (DataVasp): instance of the :class:`DataVasp` class.</span>
<span class="sd"> Returns:</span>
<span class="sd"> Figure, Axes: tuple containing instance of the `matplotlib.pyplot.figure <https://matplotlib.org/api/figure_api.html>`_ class and `matplotlib.pyplot.axes <https://matplotlib.org/api/axes_api.html>`_ class.</span>
<span class="sd"> Notes:</span>
<span class="sd"> The valence band maximum is set to 0 eV.</span>
<span class="sd"> """</span>
<span class="n">_check_integrated_dos_loaded</span><span class="p">(</span><span class="n">DataVasp</span><span class="p">)</span>
<span class="n">fig</span> <span class="o">=</span> <span class="n">plt</span><span class="o">.</span><span class="n">figure</span><span class="p">(</span><span class="n">figsize</span><span class="o">=</span><span class="p">(</span><span class="mi">8</span><span class="p">,</span> <span class="mi">8</span><span class="p">))</span>
<span class="n">ax</span> <span class="o">=</span> <span class="n">fig</span><span class="o">.</span><span class="n">add_subplot</span><span class="p">(</span><span class="mi">111</span><span class="p">)</span>
<span class="n">energy</span> <span class="o">=</span> <span class="p">[</span><span class="n">x</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">-</span> <span class="n">DataVasp</span><span class="o">.</span><span class="n">VBM</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">DataVasp</span><span class="o">.</span><span class="n">integrated_dos</span><span class="p">]</span>
<span class="n">dos_data</span> <span class="o">=</span> <span class="p">[</span><span class="n">x</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">DataVasp</span><span class="o">.</span><span class="n">integrated_dos</span><span class="p">]</span>
<span class="n">ax</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span><span class="n">energy</span><span class="p">,</span> <span class="n">dos_data</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">set_xlabel</span><span class="p">(</span><span class="s2">"Energy, eV"</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">set_ylabel</span><span class="p">(</span><span class="s2">"Integrated DOS, states / unit cell"</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">axvline</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="n">linestyle</span><span class="o">=</span><span class="s2">"--"</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">axvline</span><span class="p">(</span><span class="n">DataVasp</span><span class="o">.</span><span class="n">CBM</span> <span class="o">-</span> <span class="n">DataVasp</span><span class="o">.</span><span class="n">VBM</span><span class="p">,</span> <span class="n">linestyle</span><span class="o">=</span><span class="s2">"--"</span><span class="p">)</span>
<span class="k">return</span> <span class="n">fig</span><span class="p">,</span> <span class="n">ax</span></div>
<div class="viewcode-block" id="plot_dos"><a class="viewcode-back" href="../../outputs.html#effmass.outputs.plot_dos">[docs]</a><span class="k">def</span> <span class="nf">plot_dos</span><span class="p">(</span><span class="n">DataVasp</span><span class="p">):</span>
<span class="sd">"""Plots density of states (states/unit-cell) against energy (eV).</span>
<span class="sd"> Args:</span>
<span class="sd"> DataVasp (DataVasp): instance of the :class:`DataVasp` class.</span>
<span class="sd"> Returns:</span>
<span class="sd"> Figure, Axes: tuple containing instance of the `matplotlib.pyplot.figure <https://matplotlib.org/api/figure_api.html>`_ class and `matplotlib.pyplot.axes <https://matplotlib.org/api/axes_api.html>`_ class.</span>
<span class="sd"> Notes:</span>
<span class="sd"> The valence band maximum is set to 0 eV.</span>
<span class="sd"> """</span>
<span class="n">_check_dos_loaded</span><span class="p">(</span><span class="n">DataVasp</span><span class="p">)</span>
<span class="n">fig</span> <span class="o">=</span> <span class="n">plt</span><span class="o">.</span><span class="n">figure</span><span class="p">(</span><span class="n">figsize</span><span class="o">=</span><span class="p">(</span><span class="mi">8</span><span class="p">,</span> <span class="mi">8</span><span class="p">))</span>
<span class="n">ax</span> <span class="o">=</span> <span class="n">fig</span><span class="o">.</span><span class="n">add_subplot</span><span class="p">(</span><span class="mi">111</span><span class="p">)</span>
<span class="n">energy</span> <span class="o">=</span> <span class="p">[</span><span class="n">x</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">-</span> <span class="n">DataVasp</span><span class="o">.</span><span class="n">VBM</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">DataVasp</span><span class="o">.</span><span class="n">dos</span><span class="p">]</span>
<span class="n">dos</span> <span class="o">=</span> <span class="p">[</span><span class="n">x</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">DataVasp</span><span class="o">.</span><span class="n">dos</span><span class="p">]</span>
<span class="n">ax</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span><span class="n">energy</span><span class="p">,</span> <span class="n">dos</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">set_xlabel</span><span class="p">(</span><span class="s2">"Energy, eV"</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">set_ylabel</span><span class="p">(</span><span class="s2">"DOS"</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">axvline</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="n">linestyle</span><span class="o">=</span><span class="s2">"--"</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">axvline</span><span class="p">(</span><span class="n">DataVasp</span><span class="o">.</span><span class="n">CBM</span> <span class="o">-</span> <span class="n">DataVasp</span><span class="o">.</span><span class="n">VBM</span><span class="p">,</span> <span class="n">linestyle</span><span class="o">=</span><span class="s2">"--"</span><span class="p">)</span>
<span class="k">return</span> <span class="n">fig</span><span class="p">,</span> <span class="n">ax</span></div>
<span class="k">def</span> <span class="nf">print_results</span><span class="p">(</span><span class="n">segment</span><span class="p">,</span> <span class="n">data</span><span class="p">,</span> <span class="n">settings</span><span class="p">,</span> <span class="n">polyfit_order</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
<span class="n">polyfit_order</span> <span class="o">=</span> <span class="n">settings</span><span class="o">.</span><span class="n">degree_bandfit</span> <span class="k">if</span> <span class="n">polyfit_order</span> <span class="ow">is</span> <span class="kc">None</span> <span class="k">else</span> <span class="n">polyfit_order</span>
<span class="n">_check_poly_order</span><span class="p">(</span><span class="n">polyfit_order</span><span class="p">)</span>
<span class="nb">print</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">band_type</span><span class="p">,</span> <span class="n">segment</span><span class="o">.</span><span class="n">direction</span><span class="p">)</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">"3-point finite difference mass is </span><span class="si">{:.2f}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">finite_difference_effmass</span><span class="p">()))</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">"5-point parabolic mass is </span><span class="si">{:.2f}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">five_point_leastsq_effmass</span><span class="p">()))</span>
<span class="k">try</span><span class="p">:</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">"weighted parabolic mass is </span><span class="si">{:.2f}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">weighted_leastsq_effmass</span><span class="p">()))</span>
<span class="k">except</span> <span class="ne">AssertionError</span> <span class="k">as</span> <span class="n">e</span><span class="p">:</span>
<span class="nb">print</span> <span class="p">(</span><span class="s2">"----------</span><span class="se">\n</span><span class="s2">"</span><span class="p">)</span>
<span class="nb">print</span> <span class="p">(</span><span class="n">e</span><span class="p">)</span>
<span class="nb">print</span> <span class="p">(</span><span class="s2">"</span><span class="se">\n</span><span class="s2">-----------"</span><span class="p">)</span>
<span class="k">try</span><span class="p">:</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">"alpha is </span><span class="si">{:.2f}</span><span class="s2"> 1/eV"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">alpha</span><span class="p">(</span><span class="n">polyfit_order</span><span class="o">=</span><span class="n">polyfit_order</span><span class="p">)</span> <span class="o">*</span> <span class="n">ev_to_hartree</span><span class="p">))</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">"kane mass at bandedge is </span><span class="si">{:.2f}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">kane_mass_band_edge</span><span class="p">(</span><span class="n">polyfit_order</span><span class="o">=</span><span class="n">polyfit_order</span><span class="p">)))</span>
<span class="k">if</span> <span class="n">segment</span><span class="o">.</span><span class="n">explosion_index</span><span class="p">(</span><span class="n">polyfit_order</span><span class="o">=</span><span class="n">polyfit_order</span><span class="p">)</span> <span class="o">==</span> <span class="nb">len</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">dE_eV</span><span class="p">):</span>
<span class="nb">print</span><span class="p">(</span>
<span class="s2">"the Kane quasi linear approximation is valid for the whole segment"</span>
<span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">"the Kane quasi-linear approximation is valid until </span><span class="si">{:.2f}</span><span class="s2"> eV"</span><span class="o">.</span>
<span class="nb">format</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">dE_eV</span><span class="p">[</span><span class="n">segment</span><span class="o">.</span><span class="n">explosion_index</span><span class="p">(</span>
<span class="n">polyfit_order</span><span class="o">=</span><span class="n">polyfit_order</span><span class="p">)]))</span>
<span class="k">except</span> <span class="ne">AssertionError</span> <span class="k">as</span> <span class="n">e</span><span class="p">:</span>
<span class="nb">print</span> <span class="p">(</span><span class="s2">"----------</span><span class="se">\n</span><span class="s2">"</span><span class="p">)</span>
<span class="nb">print</span> <span class="p">(</span><span class="n">e</span><span class="p">)</span>
<span class="nb">print</span> <span class="p">(</span><span class="s2">"</span><span class="se">\n</span><span class="s2">-----------"</span><span class="p">)</span>
<span class="k">try</span><span class="p">:</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">"optical mass at band edge (assuming the Kane dispersion) is </span><span class="si">{:.2f}</span><span class="s2">"</span><span class="o">.</span>
<span class="nb">format</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">optical_effmass_kane_dispersion</span><span class="p">()))</span>
<span class="k">except</span> <span class="ne">AssertionError</span><span class="p">:</span>
<span class="k">pass</span>
<span class="n">plt</span><span class="o">.</span><span class="n">figure</span><span class="p">(</span><span class="n">figsize</span><span class="o">=</span><span class="p">(</span><span class="mi">8</span><span class="p">,</span> <span class="mi">8</span><span class="p">))</span>
<span class="n">plt</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span>
<span class="n">np</span><span class="o">.</span><span class="n">linspace</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span> <span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">],</span> <span class="mi">100</span><span class="p">),</span>
<span class="n">np</span><span class="o">.</span><span class="n">divide</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">poly_fit</span><span class="p">(</span>
<span class="n">polyfit_order</span><span class="o">=</span><span class="n">polyfit_order</span><span class="p">,</span> <span class="n">polyfit_weighting</span><span class="o">=</span><span class="kc">False</span><span class="p">),</span>
<span class="n">ev_to_hartree</span><span class="p">),</span>
<span class="n">marker</span><span class="o">=</span><span class="s2">"x"</span><span class="p">,</span>
<span class="n">ms</span><span class="o">=</span><span class="mi">5</span><span class="p">,</span>
<span class="n">label</span><span class="o">=</span><span class="s2">"polynomial order </span><span class="si">{}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">polyfit_order</span><span class="p">))</span>
<span class="n">plt</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span>
<span class="n">np</span><span class="o">.</span><span class="n">linspace</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span> <span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">],</span> <span class="mi">100</span><span class="p">),</span>
<span class="n">np</span><span class="o">.</span><span class="n">divide</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">finite_difference_fit</span><span class="p">(),</span> <span class="n">ev_to_hartree</span><span class="p">),</span>
<span class="n">marker</span><span class="o">=</span><span class="s2">"<"</span><span class="p">,</span>
<span class="n">ms</span><span class="o">=</span><span class="mi">5</span><span class="p">,</span>
<span class="n">label</span><span class="o">=</span><span class="s2">"finite diff parabolic"</span><span class="p">)</span>
<span class="n">plt</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span>
<span class="n">np</span><span class="o">.</span><span class="n">linspace</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span> <span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">],</span> <span class="mi">100</span><span class="p">),</span>
<span class="n">np</span><span class="o">.</span><span class="n">divide</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">five_point_leastsq_fit</span><span class="p">(),</span> <span class="n">ev_to_hartree</span><span class="p">),</span>
<span class="n">marker</span><span class="o">=</span><span class="s2">"p"</span><span class="p">,</span>
<span class="n">ms</span><span class="o">=</span><span class="mi">5</span><span class="p">,</span>
<span class="n">label</span><span class="o">=</span><span class="s2">"five point parabolic"</span><span class="p">)</span>
<span class="k">try</span><span class="p">:</span>
<span class="n">plt</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span>
<span class="n">np</span><span class="o">.</span><span class="n">linspace</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span> <span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">],</span> <span class="mi">100</span><span class="p">),</span>
<span class="n">np</span><span class="o">.</span><span class="n">divide</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">weighted_leastsq_fit</span><span class="p">(),</span> <span class="n">ev_to_hartree</span><span class="p">),</span>
<span class="n">marker</span><span class="o">=</span><span class="s2">">"</span><span class="p">,</span>
<span class="n">ms</span><span class="o">=</span><span class="mi">5</span><span class="p">,</span>
<span class="n">label</span><span class="o">=</span><span class="s2">"weighted parabolic"</span><span class="p">)</span>
<span class="k">except</span> <span class="ne">AssertionError</span><span class="p">:</span>
<span class="k">pass</span>
<span class="k">try</span><span class="p">:</span>
<span class="n">plt</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span>
<span class="n">np</span><span class="o">.</span><span class="n">linspace</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span> <span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">],</span> <span class="mi">100</span><span class="p">),</span>
<span class="n">np</span><span class="o">.</span><span class="n">divide</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">kane_fit</span><span class="p">(</span><span class="n">polyfit_order</span><span class="o">=</span><span class="n">polyfit_order</span><span class="p">),</span> <span class="n">ev_to_hartree</span><span class="p">),</span>
<span class="n">marker</span><span class="o">=</span><span class="s2">"o"</span><span class="p">,</span>
<span class="n">ms</span><span class="o">=</span><span class="mi">5</span><span class="p">,</span>
<span class="n">label</span><span class="o">=</span><span class="s2">"Kane quasi-linear"</span><span class="p">)</span>
<span class="k">except</span> <span class="ne">AssertionError</span> <span class="k">as</span> <span class="n">e</span><span class="p">:</span>
<span class="k">pass</span>
<span class="n">plt</span><span class="o">.</span><span class="n">xlabel</span><span class="p">(</span><span class="sa">r</span><span class="s2">"k ($ \AA^{-1} $)"</span><span class="p">)</span>
<span class="n">plt</span><span class="o">.</span><span class="n">ylabel</span><span class="p">(</span><span class="s2">"energy (eV)"</span><span class="p">)</span>
<span class="n">plt</span><span class="o">.</span><span class="n">scatter</span><span class="p">(</span><span class="n">segment</span><span class="o">.</span><span class="n">dk_angs</span><span class="p">,</span> <span class="n">segment</span><span class="o">.</span><span class="n">dE_eV</span><span class="p">,</span> <span class="n">marker</span><span class="o">=</span><span class="s2">"x"</span><span class="p">,</span> <span class="n">s</span><span class="o">=</span><span class="mi">200</span><span class="p">,</span> <span class="n">label</span><span class="o">=</span><span class="s2">"DFT"</span><span class="p">)</span>
<span class="n">plt</span><span class="o">.</span><span class="n">legend</span><span class="p">()</span>
<span class="n">plt</span><span class="o">.</span><span class="n">show</span><span class="p">()</span>
<span class="n">fig</span><span class="p">,</span> <span class="n">axes</span> <span class="o">=</span> <span class="n">plot_segments</span><span class="p">(</span><span class="n">data</span><span class="p">,</span> <span class="n">settings</span><span class="p">,</span> <span class="p">[</span><span class="n">segment</span><span class="p">])</span>
<span class="n">plt</span><span class="o">.</span><span class="n">show</span><span class="p">()</span>
<span class="n">plt</span><span class="o">.</span><span class="n">figure</span><span class="p">(</span><span class="n">figsize</span><span class="o">=</span><span class="p">(</span><span class="mi">8</span><span class="p">,</span> <span class="mi">8</span><span class="p">))</span>
<span class="n">idx</span> <span class="o">=</span> <span class="n">segment</span><span class="o">.</span><span class="n">explosion_index</span><span class="p">(</span><span class="n">polyfit_order</span><span class="o">=</span><span class="n">polyfit_order</span><span class="p">)</span>
<span class="n">plt</span><span class="o">.</span><span class="n">scatter</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">dE_hartree</span><span class="p">[</span><span class="mi">1</span><span class="p">:</span><span class="n">idx</span> <span class="o">+</span> <span class="mi">1</span><span class="p">],</span>
<span class="n">segment</span><span class="o">.</span><span class="n">transport_effmass</span><span class="p">(</span>
<span class="n">polyfit_order</span><span class="o">=</span><span class="n">polyfit_order</span><span class="p">,</span>
<span class="n">dk</span><span class="o">=</span><span class="n">segment</span><span class="o">.</span><span class="n">dk_bohr</span><span class="p">,</span>
<span class="n">polyfit_weighting</span><span class="o">=</span><span class="kc">False</span><span class="p">)[</span><span class="mi">1</span><span class="p">:</span><span class="n">idx</span> <span class="o">+</span> <span class="mi">1</span><span class="p">])</span>
<span class="n">plt</span><span class="o">.</span><span class="n">plot</span><span class="p">([</span><span class="mi">0</span><span class="p">,</span> <span class="n">segment</span><span class="o">.</span><span class="n">dE_hartree</span><span class="p">[</span><span class="n">idx</span><span class="p">]],</span>
<span class="n">np</span><span class="o">.</span><span class="n">polyval</span><span class="p">(</span>
<span class="n">np</span><span class="o">.</span><span class="n">polyfit</span><span class="p">(</span>
<span class="n">segment</span><span class="o">.</span><span class="n">dE_hartree</span><span class="p">[</span><span class="mi">1</span><span class="p">:</span><span class="n">idx</span> <span class="o">+</span> <span class="mi">1</span><span class="p">],</span>
<span class="n">segment</span><span class="o">.</span><span class="n">transport_effmass</span><span class="p">(</span>
<span class="n">polyfit_order</span><span class="o">=</span><span class="n">polyfit_order</span><span class="p">,</span>
<span class="n">dk</span><span class="o">=</span><span class="n">segment</span><span class="o">.</span><span class="n">dk_bohr</span><span class="p">,</span>
<span class="n">polyfit_weighting</span><span class="o">=</span><span class="kc">False</span><span class="p">)[</span><span class="mi">1</span><span class="p">:</span><span class="n">idx</span> <span class="o">+</span> <span class="mi">1</span><span class="p">],</span> <span class="mi">1</span><span class="p">),</span>
<span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="n">segment</span><span class="o">.</span><span class="n">dE_hartree</span><span class="p">[</span><span class="n">idx</span><span class="p">]]))</span>
<span class="n">plt</span><span class="o">.</span><span class="n">ylabel</span><span class="p">(</span><span class="s2">"transport mass"</span><span class="p">)</span>
<span class="n">plt</span><span class="o">.</span><span class="n">xlabel</span><span class="p">(</span><span class="s2">"energy (hartree)"</span><span class="p">)</span>
<span class="n">plt</span><span class="o">.</span><span class="n">xlim</span><span class="p">([</span><span class="mi">0</span><span class="p">,</span> <span class="n">segment</span><span class="o">.</span><span class="n">dE_hartree</span><span class="p">[</span><span class="n">idx</span><span class="p">]])</span>
<span class="n">plt</span><span class="o">.</span><span class="n">show</span><span class="p">()</span>
</pre></div>
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