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<div class="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 headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.io.feff.inputs.Atoms">
<em class="property">class </em><code class="descname">Atoms</code><span class="sig-paren">(</span><em>struct</em>, <em>absorbing_atom</em>, <em>radius</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Atoms"><span class="viewcode-link">[source]</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">monty.json.MSONable</span></code></p>
<p>Atomic cluster centered around the absorbing atom.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</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="staticmethod">
<dt id="pymatgen.io.feff.inputs.Atoms.atoms_string_from_file">
<em class="property">static </em><code class="descname">atoms_string_from_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Atoms.atoms_string_from_file"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> – File name containing atomic coord data.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Atoms string.</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.inputs.Atoms.cluster">
<code class="descname">cluster</code><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="staticmethod">
<dt id="pymatgen.io.feff.inputs.Atoms.cluster_from_file">
<em class="property">static </em><code class="descname">cluster_from_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Atoms.cluster_from_file"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – path the feff input file</p>
</dd>
<dt class="field-even">Returns</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</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="method">
<dt id="pymatgen.io.feff.inputs.Atoms.get_lines">
<code class="descname">get_lines</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Atoms.get_lines"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><dl class="simple">
<dt>list of strings, sorted by the distance from the absorbing</dt><dd><p>atom.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type</dt>
<dd class="field-even"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.feff.inputs.Atoms.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename='ATOMS'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Atoms.write_file"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> – path for file to be written</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="exception">
<dt id="pymatgen.io.feff.inputs.FeffParserError">
<em class="property">exception </em><code class="descname">FeffParserError</code><span class="sig-paren">(</span><em>msg</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#FeffParserError"><span class="viewcode-link">[source]</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="class">
<dt id="pymatgen.io.feff.inputs.Header">
<em class="property">class </em><code class="descname">Header</code><span class="sig-paren">(</span><em>struct</em>, <em>source=''</em>, <em>comment=''</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Header"><span class="viewcode-link">[source]</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">monty.json.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">www</span><span class="o">.</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</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>struct</strong> – Structure object, See pymatgen.core.structure.Structure.</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>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.inputs.Header.formula">
<code class="descname">formula</code><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="staticmethod">
<dt id="pymatgen.io.feff.inputs.Header.from_cif_file">
<em class="property">static </em><code class="descname">from_cif_file</code><span class="sig-paren">(</span><em>cif_file</em>, <em>source=''</em>, <em>comment=''</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Header.from_cif_file"><span class="viewcode-link">[source]</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</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</dt>
<dd class="field-even"><p>Header Object</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.feff.inputs.Header.from_file">
<em class="property">static </em><code class="descname">from_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Header.from_file"><span class="viewcode-link">[source]</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="staticmethod">
<dt id="pymatgen.io.feff.inputs.Header.from_string">
<em class="property">static </em><code class="descname">from_string</code><span class="sig-paren">(</span><em>header_str</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Header.from_string"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>header_str</strong> – pymatgen generated feff.inp header</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Structure object.</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.feff.inputs.Header.header_string_from_file">
<em class="property">static </em><code class="descname">header_string_from_file</code><span class="sig-paren">(</span><em>filename='feff.inp'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Header.header_string_from_file"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> – File name containing the Header data.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Reads header string.</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.inputs.Header.structure_symmetry">
<code class="descname">structure_symmetry</code><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</dt>
<dd class="field-odd"><p>Space number and space group list</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.feff.inputs.Header.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename='HEADER'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Header.write_file"><span class="viewcode-link">[source]</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</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="class">
<dt id="pymatgen.io.feff.inputs.Paths">
<em class="property">class </em><code class="descname">Paths</code><span class="sig-paren">(</span><em>atoms</em>, <em>paths</em>, <em>degeneracies=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Paths"><span class="viewcode-link">[source]</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">monty.json.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</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="method">
<dt id="pymatgen.io.feff.inputs.Paths.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename='paths.dat'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Paths.write_file"><span class="viewcode-link">[source]</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="class">
<dt id="pymatgen.io.feff.inputs.Potential">
<em class="property">class </em><code class="descname">Potential</code><span class="sig-paren">(</span><em>struct</em>, <em>absorbing_atom</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Potential"><span class="viewcode-link">[source]</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">monty.json.MSONable</span></code></p>
<p>FEFF atomic potential.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</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="staticmethod">
<dt id="pymatgen.io.feff.inputs.Potential.pot_dict_from_string">
<em class="property">static </em><code class="descname">pot_dict_from_string</code><span class="sig-paren">(</span><em>pot_data</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Potential.pot_dict_from_string"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p>forward and reverse atom symbol and potential number dictionaries.</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.feff.inputs.Potential.pot_string_from_file">
<em class="property">static </em><code class="descname">pot_string_from_file</code><span class="sig-paren">(</span><em>filename='feff.inp'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Potential.pot_string_from_file"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> – file name containing potential data.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>FEFFPOT string.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.feff.inputs.Potential.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename='POTENTIALS'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Potential.write_file"><span class="viewcode-link">[source]</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</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="class">
<dt id="pymatgen.io.feff.inputs.Tags">
<em class="property">class </em><code class="descname">Tags</code><span class="sig-paren">(</span><em>params=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Tags"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>params</strong> – A set of input parameters as a dictionary.</p>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.io.feff.inputs.Tags.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Tags.as_dict"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p>Dictionary of parameters from fefftags object</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.feff.inputs.Tags.diff">
<code class="descname">diff</code><span class="sig-paren">(</span><em>other</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Tags.diff"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>other</strong> – The other PARAMETER dictionary to compare to.</p>
</dd>
<dt class="field-even">Returns</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</dt>
<dd class="field-odd"><p>Dict of the format {“Same”</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.feff.inputs.Tags.from_dict">
<em class="property">static </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Tags.from_dict"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>d</strong> – Dict of feff parameters and values.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Tags object</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.feff.inputs.Tags.from_file">
<em class="property">static </em><code class="descname">from_file</code><span class="sig-paren">(</span><em>filename='feff.inp'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Tags.from_file"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename for either PARAMETER or feff.inp file</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Feff_tag object</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.feff.inputs.Tags.get_string">
<code class="descname">get_string</code><span class="sig-paren">(</span><em>sort_keys=False</em>, <em>pretty=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Tags.get_string"><span class="viewcode-link">[source]</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</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</dt>
<dd class="field-even"><p>String representation of Tags.</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.feff.inputs.Tags.proc_val">
<em class="property">static </em><code class="descname">proc_val</code><span class="sig-paren">(</span><em>key</em>, <em>val</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Tags.proc_val"><span class="viewcode-link">[source]</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</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="method">
<dt id="pymatgen.io.feff.inputs.Tags.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename='PARAMETERS'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#Tags.write_file"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> – filename and path to write to.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="function">
<dt id="pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index">
<code class="descname">get_absorbing_atom_symbol_index</code><span class="sig-paren">(</span><em>absorbing_atom</em>, <em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#get_absorbing_atom_symbol_index"><span class="viewcode-link">[source]</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 symboll and site index in the given structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</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</dt>
<dd class="field-even"><p>symbol and site index</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>str, int</p>
</dd>
</dl>
</dd></dl>
<dl class="function">
<dt id="pymatgen.io.feff.inputs.get_atom_map">
<code class="descname">get_atom_map</code><span class="sig-paren">(</span><em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/inputs.html#get_atom_map"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><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>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>
</div>
</div>
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