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<div class="section" id="module-pymatgen.analysis.diffraction.neutron">
<span id="pymatgen-analysis-diffraction-neutron-module"></span><h1>pymatgen.analysis.diffraction.neutron module<a class="headerlink" href="#module-pymatgen.analysis.diffraction.neutron" title="Permalink to this headline">¶</a></h1>
<p>This module implements a neutron diffraction (ND) pattern calculator.</p>
<dl class="py class">
<dt id="pymatgen.analysis.diffraction.neutron.NDCalculator">
<em class="property">class </em><code class="sig-name descname">NDCalculator</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">wavelength</span><span class="o">=</span><span class="default_value">1.54184</span></em>, <em class="sig-param"><span class="n">symprec</span><span class="o">=</span><span class="default_value">0</span></em>, <em class="sig-param"><span class="n">debye_waller_factors</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/diffraction/neutron.py#L37-L213"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.diffraction.core.html#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator</span></code></a></p>
<p>Computes the powder neutron diffraction pattern of a crystal structure.
This code is a slight modification of XRDCalculator in
pymatgen.analysis.diffraction.xrd. See it for details of the algorithm.
Main changes by using neutron instead of X-ray are as follows:</p>
<ol class="arabic simple">
<li><p>Atomic scattering length is a constant.</p></li>
<li><p>Polarization correction term of Lorentz factor is unnecessary.</p></li>
</ol>
<p>Reference:
Marc De Graef and Michael E. McHenry, Structure of Materials 2nd ed,
Chapter13, Cambridge University Press 2003.</p>
<p>Initializes the ND calculator with a given radiation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>wavelength</strong> (<em>float</em>) – The wavelength of neutron in angstroms.
Defaults to 1.54, corresponds to Cu K_alpha x-ray radiation.</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – Symmetry precision for structure refinement. If
set to 0, no refinement is done. Otherwise, refinement is
performed using spglib with provided precision.</p></li>
<li><p><strong>(</strong><strong>{element symbol</strong> (<em>debye_waller_factors</em>) – float}): Allows the
specification of Debye-Waller factors. Note that these
factors are temperature dependent.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern">
<code class="sig-name descname">get_pattern</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">scaled</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">two_theta_range</span><span class="o">=</span><span class="default_value">0, 90</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/diffraction/neutron.py#L71-L213"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern" title="Permalink to this definition">¶</a></dt>
<dd><p>Calculates the powder neutron diffraction pattern for a structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure</p></li>
<li><p><strong>scaled</strong> (<em>bool</em>) – Whether to return scaled intensities. The maximum
peak is set to a value of 100. Defaults to True. Use False if
you need the absolute values to combine ND plots.</p></li>
<li><p><strong>two_theta_range</strong> (<em>[</em><em>float of length 2</em><em>]</em>) – Tuple for range of
two_thetas to calculate in degrees. Defaults to (0, 90). Set to
None if you want all diffracted beams within the limiting
sphere of radius 2 / wavelength.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>(NDPattern)</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
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