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<section id="module-pymatgen.io.feff.inputs">
<span id="pymatgen-io-feff-inputs-module"></span><h1>pymatgen.io.feff.inputs module<a class="headerlink" href="#module-pymatgen.io.feff.inputs" title="Permalink to this heading"></a></h1>
<p>This module defines classes for reading/manipulating/writing the main sections
of FEFF input file(feff.inp), namely HEADER, ATOMS, POTENTIAL and the program
control tags.</p>
<p>XANES and EXAFS input files, are available, for non-spin case at this time.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L397-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Atomic cluster centered around the absorbing atom.</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>struct</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>absorbing_atom</strong> (<em>str/int</em>) – Symbol for absorbing atom or site index</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – radius of the atom cluster in Angstroms.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.atoms_string_from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L449-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.atoms_string_from_file" title="Permalink to this definition"></a></dt>
<dd><p>Reads atomic shells from file such as feff.inp or ATOMS file
The lines are arranged as follows:</p>
<p>x y z ipot Atom Symbol Distance Number</p>
<p>with distance being the shell radius and ipot an integer identifying
the potential used.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – File name containing atomic coord data.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Atoms string.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.cluster">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster" title="Permalink to this definition"></a></dt>
<dd><p>Returns the atomic cluster as a Molecule object.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.cluster_from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L481-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster_from_file" title="Permalink to this definition"></a></dt>
<dd><p>Parse the feff input file and return the atomic cluster as a Molecule
object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – path the feff input file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>the atomic cluster as Molecule object. The absorbing atom</dt><dd><p>is the one at the origin.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.get_lines">
<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L504-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.get_lines" title="Permalink to this definition"></a></dt>
<dd><p>Returns a list of string representations of the atomic configuration
information(x, y, z, ipot, atom_symbol, distance, id).</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>lines sorted by the distance from the absorbing atom.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[list[str | int]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ATOMS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L556-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.write_file" title="Permalink to this definition"></a></dt>
<dd><p>Write Atoms list to file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – path for file to be written</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.FeffParserError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FeffParserError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L1037-L1041"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.FeffParserError" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Exception class for Structure.
Raised when the structure has problems, e.g., atoms that are too close.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L143-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Creates Header for the FEFF input file.</p>
<p>Has the following format:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">*</span> <span class="n">This</span> <span class="n">feff</span><span class="o">.</span><span class="n">inp</span> <span class="n">file</span> <span class="n">generated</span> <span class="n">by</span> <span class="n">pymatgen</span><span class="p">,</span> <span class="n">materialsproject</span><span class="o">.</span><span class="n">org</span>
<span class="n">TITLE</span> <span class="n">comment</span><span class="p">:</span>
<span class="n">TITLE</span> <span class="n">Source</span><span class="p">:</span> <span class="n">CoO19128</span><span class="o">.</span><span class="n">cif</span>
<span class="n">TITLE</span> <span class="n">Structure</span> <span class="n">Summary</span><span class="p">:</span> <span class="p">(</span><span class="n">Co2</span> <span class="n">O2</span><span class="p">)</span>
<span class="n">TITLE</span> <span class="n">Reduced</span> <span class="n">formula</span><span class="p">:</span> <span class="n">CoO</span>
<span class="n">TITLE</span> <span class="n">space</span> <span class="n">group</span><span class="p">:</span> <span class="n">P1</span><span class="p">,</span> <span class="n">space</span> <span class="n">number</span><span class="p">:</span> <span class="mi">1</span>
<span class="n">TITLE</span> <span class="n">abc</span><span class="p">:</span> <span class="mf">3.297078</span> <span class="mf">3.297078</span> <span class="mf">5.254213</span>
<span class="n">TITLE</span> <span class="n">angles</span><span class="p">:</span> <span class="mf">90.0</span> <span class="mf">90.0</span> <span class="mf">120.0</span>
<span class="n">TITLE</span> <span class="n">sites</span><span class="p">:</span> <span class="mi">4</span>
<span class="o">*</span> <span class="mi">1</span> <span class="n">Co</span> <span class="mf">0.666666</span> <span class="mf">0.333332</span> <span class="mf">0.496324</span>
<span class="o">*</span> <span class="mi">2</span> <span class="n">Co</span> <span class="mf">0.333333</span> <span class="mf">0.666667</span> <span class="mf">0.996324</span>
<span class="o">*</span> <span class="mi">3</span> <span class="n">O</span> <span class="mf">0.666666</span> <span class="mf">0.333332</span> <span class="mf">0.878676</span>
<span class="o">*</span> <span class="mi">4</span> <span class="n">O</span> <span class="mf">0.333333</span> <span class="mf">0.666667</span> <span class="mf">0.378675</span>
</pre></div>
</div>
<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>struct</strong> – Structure or Molecule object. If a Structure, SpaceGroupAnalyzer is used to
determine symmetrically-equivalent sites. If a Molecule, there is no symmetry
checking.</p></li>
<li><p><strong>source</strong> – User supplied identifier, i.e. for Materials Project this
would be the material ID number</p></li>
<li><p><strong>comment</strong> – Comment for first header line</p></li>
<li><p><strong>spacegroup_analyzer_settings</strong> – keyword arguments passed to SpacegroupAnalyzer
(only used for Structure inputs)</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.formula" title="Permalink to this definition"></a></dt>
<dd><p>Formula of structure</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_cif_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_file</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L198-L214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_cif_file" title="Permalink to this definition"></a></dt>
<dd><p>Static method to create Header object from cif_file</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>cif_file</strong> – cif_file path and name</p></li>
<li><p><strong>source</strong> – User supplied identifier, i.e. for Materials Project this
would be the material ID number</p></li>
<li><p><strong>comment</strong> – User comment that goes in header</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Header Object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L233-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_file" title="Permalink to this definition"></a></dt>
<dd><p>Returns Header object from file</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_string">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L285-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_string" title="Permalink to this definition"></a></dt>
<dd><p>Reads Header string and returns Header object if header was
generated by pymatgen.
Note: Checks to see if generated by pymatgen, if not it is impossible</p>
<blockquote>
<div><p>to generate structure object so it is not possible to generate
header object and routine ends</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>header_str</strong> – pymatgen generated feff.inp header</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.header_string_from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L241-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.header_string_from_file" title="Permalink to this definition"></a></dt>
<dd><p>Reads Header string from either a HEADER file or feff.inp file
Will also read a header from a non-pymatgen generated feff.inp file</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – File name containing the Header data.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Reads header string.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.structure_symmetry">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_symmetry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.structure_symmetry" title="Permalink to this definition"></a></dt>
<dd><p>Returns space number and space group</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Space number and space group list</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HEADER'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L386-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.write_file" title="Permalink to this definition"></a></dt>
<dd><p>Writes Header into filename on disk.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename and path for file to be written to disk</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Paths">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">paths</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degeneracies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L991-L1034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Set FEFF scattering paths(‘paths.dat’ file used by the ‘genfmt’ module).</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>atoms</strong> (<a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><em>Atoms</em></a>) – Atoms object</p></li>
<li><p><strong>paths</strong> (<em>list</em><em>(</em><em>list</em><em>)</em>) – list of paths. Each path is a list of atom indices in the atomic
cluster(the molecular cluster created by Atoms class).
e.g. [[0, 1, 2], [5, 9, 4, 1]] -> 2 paths: one with 3 legs and the other with 4 legs.</p></li>
<li><p><strong>degeneracies</strong> (<em>list</em>) – list of degeneracies, one for each path. Set to 1 if not specified.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Paths.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'paths.dat'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L1029-L1034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths.write_file" title="Permalink to this definition"></a></dt>
<dd><p>Write paths.dat.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L838-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>FEFF atomic potential.</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>struct</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object.</p></li>
<li><p><strong>absorbing_atom</strong> (<em>str/int</em>) – Absorbing atom symbol or site index</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential.pot_dict_from_string">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_dict_from_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pot_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L904-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_dict_from_string" title="Permalink to this definition"></a></dt>
<dd><p>Creates atomic symbol/potential number dictionary
forward and reverse</p>
<dl class="simple">
<dt>Arg:</dt><dd><p>pot_data: potential data in string format</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>forward and reverse atom symbol and potential number dictionaries.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential.pot_string_from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L858-L902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_string_from_file" title="Permalink to this definition"></a></dt>
<dd><p>Reads Potential parameters from a feff.inp or FEFFPOT file.
The lines are arranged as follows:</p>
<blockquote>
<div><p>ipot Z element lmax1 lmax2 stoichometry spinph</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – file name containing potential data.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>FEFFPOT string.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIALS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L980-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.write_file" title="Permalink to this definition"></a></dt>
<dd><p>Write to file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – filename and path to write potential file to.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L567-L835"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
<p>FEFF control parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>params</strong> – A set of input parameters as a dictionary.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L598-L608"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.as_dict" title="Permalink to this definition"></a></dt>
<dd><p>Dict representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Dictionary of parameters from fefftags object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.diff">
<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L797-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.diff" title="Permalink to this definition"></a></dt>
<dd><p>Diff function. Compares two PARAMETER files and indicates which
parameters are the same and which are not. Useful for checking whether
two runs were done using the same parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>other</strong> – The other PARAMETER dictionary to compare to.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>parameters_that_are_the_same,
“Different”: parameters_that_are_different} Note that the
parameters are return as full dictionaries of values.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Dict of the format {“Same”</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.from_dict">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L610-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_dict" title="Permalink to this definition"></a></dt>
<dd><p>Creates Tags object from a dictionary.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>d</strong> – Dict of feff parameters and values.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Tags object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L694-L744"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_file" title="Permalink to this definition"></a></dt>
<dd><p>Creates a Feff_tag dictionary from a PARAMETER or feff.inp file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename for either PARAMETER or feff.inp file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Feff_tag object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.get_string">
<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L627-L669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.get_string" title="Permalink to this definition"></a></dt>
<dd><p>Returns a string representation of the Tags. The reason why this
method is different from the __str__ method is to provide options
for pretty printing.</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>sort_keys</strong> – Set to True to sort the Feff parameters alphabetically.
Defaults to False.</p></li>
<li><p><strong>pretty</strong> – Set to True for pretty aligned output. Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>String representation of Tags.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.proc_val">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L746-L795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.proc_val" title="Permalink to this definition"></a></dt>
<dd><p>Static helper method to convert Feff parameters to proper types, e.g.
integers, floats, lists, etc.</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>key</strong> – Feff parameter key</p></li>
<li><p><strong>val</strong> – Actual value of Feff parameter.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PARAMETERS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L684-L692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.write_file" title="Permalink to this definition"></a></dt>
<dd><p>Write Tags to a Feff parameter tag file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – filename and path to write to.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index">
<span class="sig-name descname"><span class="pre">get_absorbing_atom_symbol_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L1069-L1084"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index" title="Permalink to this definition"></a></dt>
<dd><p>Return the absorbing atom symbol and site index in the given structure.</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>absorbing_atom</strong> (<em>str/int</em>) – symbol or site index</p></li>
<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>) – </p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>symbol and site index</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str, int</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.get_atom_map">
<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/feff/inputs.py#L1044-L1066"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_atom_map" title="Permalink to this definition"></a></dt>
<dd><p>Returns a dict that maps each atomic symbol to a unique integer starting
from 1.</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>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – </p></li>
<li><p><strong>absorbing_atom</strong> (<em>str</em>) – symbol</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>
</section>
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