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<section id="module-pymatgen.analysis.xps">
<span id="pymatgen-analysis-xps-module"></span><h1>pymatgen.analysis.xps module<a class="headerlink" href="#module-pymatgen.analysis.xps" title="Permalink to this heading"></a></h1>
<p>This is a module for XPS analysis. It is modelled after the Galore package (<a class="reference external" href="https://github.com/SMTG-UCL/galore">https://github.com/SMTG-UCL/galore</a>), but
with some modifications for easier analysis from pymatgen itself. Please cite the following original work if you use
this:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">Adam</span> <span class="n">J</span><span class="o">.</span> <span class="n">Jackson</span><span class="p">,</span> <span class="n">Alex</span> <span class="n">M</span><span class="o">.</span> <span class="n">Ganose</span><span class="p">,</span> <span class="n">Anna</span> <span class="n">Regoutz</span><span class="p">,</span> <span class="n">Russell</span> <span class="n">G</span><span class="o">.</span> <span class="n">Egdell</span><span class="p">,</span> <span class="n">David</span> <span class="n">O</span><span class="o">.</span> <span class="n">Scanlon</span> <span class="p">(</span><span class="mi">2018</span><span class="p">)</span><span class="o">.</span> <span class="n">Galore</span><span class="p">:</span> <span class="n">Broadening</span> <span class="ow">and</span>
<span class="n">weighting</span> <span class="k">for</span> <span class="n">simulation</span> <span class="n">of</span> <span class="n">photoelectron</span> <span class="n">spectroscopy</span><span class="o">.</span> <span class="n">Journal</span> <span class="n">of</span> <span class="n">Open</span> <span class="n">Source</span> <span class="n">Software</span><span class="p">,</span> <span class="mi">3</span><span class="p">(</span><span class="mi">26</span><span class="p">),</span> <span class="mi">773</span><span class="p">,</span>
<span class="n">doi</span><span class="p">:</span> <span class="mf">10.21105</span><span class="o">/</span><span class="n">joss</span><span class="mf">.007733</span>
</pre></div>
</div>
<p>You may wish to look at the optional dependency galore for more functionality such as plotting and other cross-sections.
Note that the atomic_subshell_photoionization_cross_sections.csv has been reparsed from the original compilation:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span>Yeh, J. J.; Lindau, I. Atomic Subshell Photoionization Cross Sections and Asymmetry Parameters: 1 ⩽ Z ⩽ 103.
Atomic Data and Nuclear Data Tables 1985, 32 (1), 1-155. https://doi.org/10.1016/0092-640X(85)90016-6.
</pre></div>
</div>
<p>This version contains all detailed information for all orbitals.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XPS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/xps.py#L61-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.core.spectrum.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
<p>Class representing an X-ray photoelectron spectra.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>x</strong> (<em>ndarray</em>) – A ndarray of N values.</p></li>
<li><p><strong>y</strong> (<em>ndarray</em>) – A ndarray of N x k values. The first dimension must be
the same as that of x. Each of the k values are interpreted as separate.</p></li>
<li><p><strong>*args</strong> – All subclasses should provide args other than x and y
when calling super, e.g., super().__init__(
x, y, arg1, arg2, kwarg1=val1, ..). This guarantees the +, -, <a href="#id1"><span class="problematic" id="id2">*</span></a>,
etc. operators work properly.</p></li>
<li><p><strong>**kwargs</strong> – Same as that for <a href="#id3"><span class="problematic" id="id4">*</span></a>args.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS.XLABEL">
<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Binding</span> <span class="pre">Energy</span> <span class="pre">(eV)'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.XLABEL" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS.YLABEL">
<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.YLABEL" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS.from_dos">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.dos.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/xps.py#L69-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.from_dos" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>dos</strong> – CompleteDos object with project element-orbital DOS. Can be obtained from Vasprun.get_complete_dos.</p></li>
<li><p><strong>sigma</strong> – Smearing for Gaussian.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>XPS</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
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