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<li><a class="reference internal" href="#">pymatgen.io.feff package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.feff.inputs">pymatgen.io.feff.inputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms"><code class="docutils literal notranslate"><span class="pre">Atoms</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms.atoms_string_from_file"><code class="docutils literal notranslate"><span class="pre">Atoms.atoms_string_from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms.cluster"><code class="docutils literal notranslate"><span class="pre">Atoms.cluster</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms.cluster_from_file"><code class="docutils literal notranslate"><span class="pre">Atoms.cluster_from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms.get_lines"><code class="docutils literal notranslate"><span class="pre">Atoms.get_lines()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms.write_file"><code class="docutils literal notranslate"><span class="pre">Atoms.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.FeffParseError"><code class="docutils literal notranslate"><span class="pre">FeffParseError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Header"><code class="docutils literal notranslate"><span class="pre">Header</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Header.formula"><code class="docutils literal notranslate"><span class="pre">Header.formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Header.from_cif_file"><code class="docutils literal notranslate"><span class="pre">Header.from_cif_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Header.from_file"><code class="docutils literal notranslate"><span class="pre">Header.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Header.from_str"><code class="docutils literal notranslate"><span class="pre">Header.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Header.header_string_from_file"><code class="docutils literal notranslate"><span class="pre">Header.header_string_from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Header.structure_symmetry"><code class="docutils literal notranslate"><span class="pre">Header.structure_symmetry</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Header.write_file"><code class="docutils literal notranslate"><span class="pre">Header.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Paths"><code class="docutils literal notranslate"><span class="pre">Paths</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Paths.write_file"><code class="docutils literal notranslate"><span class="pre">Paths.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Potential"><code class="docutils literal notranslate"><span class="pre">Potential</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Potential.pot_dict_from_str"><code class="docutils literal notranslate"><span class="pre">Potential.pot_dict_from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Potential.pot_string_from_file"><code class="docutils literal notranslate"><span class="pre">Potential.pot_string_from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Potential.write_file"><code class="docutils literal notranslate"><span class="pre">Potential.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags"><code class="docutils literal notranslate"><span class="pre">Tags</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags.as_dict"><code class="docutils literal notranslate"><span class="pre">Tags.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags.diff"><code class="docutils literal notranslate"><span class="pre">Tags.diff()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags.from_dict"><code class="docutils literal notranslate"><span class="pre">Tags.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags.from_file"><code class="docutils literal notranslate"><span class="pre">Tags.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags.get_str"><code class="docutils literal notranslate"><span class="pre">Tags.get_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags.proc_val"><code class="docutils literal notranslate"><span class="pre">Tags.proc_val()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags.write_file"><code class="docutils literal notranslate"><span class="pre">Tags.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index"><code class="docutils literal notranslate"><span class="pre">get_absorbing_atom_symbol_index()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.inputs.get_atom_map"><code class="docutils literal notranslate"><span class="pre">get_atom_map()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.feff.outputs">pymatgen.io.feff.outputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Eels"><code class="docutils literal notranslate"><span class="pre">Eels</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Eels.as_dict"><code class="docutils literal notranslate"><span class="pre">Eels.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Eels.atomic_background"><code class="docutils literal notranslate"><span class="pre">Eels.atomic_background</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Eels.energies"><code class="docutils literal notranslate"><span class="pre">Eels.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Eels.fine_structure"><code class="docutils literal notranslate"><span class="pre">Eels.fine_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Eels.from_file"><code class="docutils literal notranslate"><span class="pre">Eels.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Eels.total_spectrum"><code class="docutils literal notranslate"><span class="pre">Eels.total_spectrum</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.LDos"><code class="docutils literal notranslate"><span class="pre">LDos</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_from_file"><code class="docutils literal notranslate"><span class="pre">LDos.charge_transfer_from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_to_str"><code class="docutils literal notranslate"><span class="pre">LDos.charge_transfer_to_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.LDos.from_file"><code class="docutils literal notranslate"><span class="pre">LDos.from_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu"><code class="docutils literal notranslate"><span class="pre">Xmu</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.as_dict"><code class="docutils literal notranslate"><span class="pre">Xmu.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.calc"><code class="docutils literal notranslate"><span class="pre">Xmu.calc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.chi"><code class="docutils literal notranslate"><span class="pre">Xmu.chi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.e_fermi"><code class="docutils literal notranslate"><span class="pre">Xmu.e_fermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.edge"><code class="docutils literal notranslate"><span class="pre">Xmu.edge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.energies"><code class="docutils literal notranslate"><span class="pre">Xmu.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.from_file"><code class="docutils literal notranslate"><span class="pre">Xmu.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.material_formula"><code class="docutils literal notranslate"><span class="pre">Xmu.material_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.mu"><code class="docutils literal notranslate"><span class="pre">Xmu.mu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.mu0"><code class="docutils literal notranslate"><span class="pre">Xmu.mu0</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.relative_energies"><code class="docutils literal notranslate"><span class="pre">Xmu.relative_energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.source"><code class="docutils literal notranslate"><span class="pre">Xmu.source</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.outputs.Xmu.wavenumber"><code class="docutils literal notranslate"><span class="pre">Xmu.wavenumber</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.feff.sets">pymatgen.io.feff.sets module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.all_input"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.all_input()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.atoms"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.header"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.header()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.potential"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.potential</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.tags"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.tags</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.write_input"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.write_input()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet.atoms"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet.from_directory"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.from_directory()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet.header"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.header()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet.potential"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.potential</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet.tags"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.tags</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.MPEELSDictSet"><code class="docutils literal notranslate"><span class="pre">MPEELSDictSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.MPELNESSet"><code class="docutils literal notranslate"><span class="pre">MPELNESSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.MPELNESSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPELNESSet.CONFIG</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.MPEXAFSSet"><code class="docutils literal notranslate"><span class="pre">MPEXAFSSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.MPEXAFSSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPEXAFSSet.CONFIG</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.MPEXELFSSet"><code class="docutils literal notranslate"><span class="pre">MPEXELFSSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.MPEXELFSSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPEXELFSSet.CONFIG</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.MPXANESSet"><code class="docutils literal notranslate"><span class="pre">MPXANESSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.feff.sets.MPXANESSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPXANESSet.CONFIG</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</div>
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<section id="module-pymatgen.io.feff">
<span id="pymatgen-io-feff-package"></span><h1>pymatgen.io.feff package<a class="headerlink" href="#module-pymatgen.io.feff" title="Link to this heading"></a></h1>
<p>This package provides the modules to perform FEFF IO.</p>
<p>FEFF: <a class="reference external" href="http://feffproject.org/feffproject-feff.html">http://feffproject.org/feffproject-feff.html</a></p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.feff.inputs">
<span id="pymatgen-io-feff-inputs-module"></span><h2>pymatgen.io.feff.inputs module<a class="headerlink" href="#module-pymatgen.io.feff.inputs" title="Link to this heading"></a></h2>
<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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L375-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms" title="Link 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.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</em><em> | </em><em>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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L420-L450"><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="Link 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/v2025.1.24/src/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="Link to this definition"></a></dt>
<dd><p>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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L452-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster_from_file" title="Link 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.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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L474-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.get_lines" title="Link to this definition"></a></dt>
<dd><p>Get 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L524-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.write_file" title="Link 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.FeffParseError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FeffParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L983-L986"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.FeffParseError" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></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.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.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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L146-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header" title="Link 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>Create Header for the FEFF input file.</p>
<p>Has the following format:</p>
<blockquote>
<div><ul class="simple">
<li><p>This feff.inp file generated by pymatgen, materialsproject.org</p></li>
</ul>
<p>TITLE comment:
TITLE Source: CoO19128.cif
TITLE Structure Summary: (Co2 O2)
TITLE Reduced formula: CoO
TITLE space group: P1, space number: 1
TITLE abc: 3.297078 3.297078 5.254213
TITLE angles: 90.0 90.0 120.0
TITLE sites: 4
* 1 Co 0.666666 0.333332 0.496324
* 2 Co 0.333333 0.666667 0.996324
* 3 O 0.666666 0.333332 0.878676
* 4 O 0.333333 0.666667 0.378675</p>
</div></blockquote>
<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/v2025.1.24/src/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="Link 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">classmethod</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><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></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><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L203-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_cif_file" title="Link to this definition"></a></dt>
<dd><p>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">classmethod</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="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L231-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_file" title="Link to this definition"></a></dt>
<dd><p>Get Header object from file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L281-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_str" title="Link 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="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">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L237-L279"><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="Link 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><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/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="Link to this definition"></a></dt>
<dd><p>The space group symbol and space number of the structure.</p>
</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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L365-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.write_file" title="Link to this definition"></a></dt>
<dd><p>Write Header 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 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L941-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths" title="Link 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L977-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths.write_file" title="Link 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L799-L938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential" title="Link 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.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</em><em> | </em><em>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_str">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_dict_from_str</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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L863-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_dict_from_str" title="Link to this definition"></a></dt>
<dd><p>Creates atomic symbol/potential number dictionary
forward and reverse.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pot_data</strong> – potential data in string format</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L817-L861"><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="Link 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L931-L938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.write_file" title="Link 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L534-L796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags" title="Link 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L566-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.as_dict" title="Link 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L758-L784"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.diff" title="Link 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><dl class="simple">
<dt>has format {“Same”<span class="classifier">parameters_that_are_the_same,</span></dt><dd><p>”Different”: parameters_that_are_different} Note that the
parameters are return as full dictionaries of values.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, dict]</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">classmethod</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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L578-L589"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_dict" title="Link 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>dct</strong> (<em>dict</em>) – 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">classmethod</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="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">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L660-L709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_file" title="Link to this definition"></a></dt>
<dd><p>Creates a Tags 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>Tags</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.get_str">
<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</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">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</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">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L591-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.get_str" title="Link to this definition"></a></dt>
<dd><p>Get 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 the Tags.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L711-L756"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.proc_val" title="Link 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L651-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.write_file" title="Link 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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L1009-L1023"><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="Link to this definition"></a></dt>
<dd><p>Get 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</em><em> | </em><em>int</em>) – symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.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/v2025.1.24/src/pymatgen/core/../io/feff/inputs.py#L989-L1006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_atom_map" title="Link to this definition"></a></dt>
<dd><p>Get 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.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>mapping of atomic symbol to integer starting from 1</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, int]</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.feff.outputs">
<span id="pymatgen-io-feff-outputs-module"></span><h2>pymatgen.io.feff.outputs module<a class="headerlink" href="#module-pymatgen.io.feff.outputs" title="Link to this heading"></a></h2>
<p>This module defines classes for parsing the FEFF output files.</p>
<p>Currently supports the xmu.dat, ldos.dat output files are for non-spin case.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L381-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels" title="Link 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>Parse eels.dat file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> (<em>numpy.ndarray</em>) – data from eels.dat file</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</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">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L424-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get dict representations of Xmu object.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.atomic_background">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_background</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.atomic_background" title="Link to this definition"></a></dt>
<dd><p>The atomic background of EELS.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.energies">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.energies" title="Link to this definition"></a></dt>
<dd><p>The energies in eV.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.fine_structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fine_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.fine_structure" title="Link to this definition"></a></dt>
<dd><p>The fine structure of EELS.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.from_file">
<em class="property"><span class="pre">classmethod</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">eels_dat_file</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">'eels.dat'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L411-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.from_file" title="Link to this definition"></a></dt>
<dd><p>Parse eels spectrum.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>eels_dat_file</strong> (<em>str</em>) – filename and path for eels.dat</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Eels</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.total_spectrum">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_spectrum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.total_spectrum" title="Link to this definition"></a></dt>
<dd><p>The total eels spectrum.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">complete_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_transfer</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L35-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos" title="Link 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>Parser for ldos files ldos01, ldos02, …</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>complete_dos</strong> (<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><em>CompleteDos</em></a>) – complete dos object</p></li>
<li><p><strong>charge_transfer</strong> (<em>dict</em>) – computed charge transfer between atoms
dictionary.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos.charge_transfer_from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_transfer_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L151-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_from_file" title="Link to this definition"></a></dt>
<dd><p>Get charge transfer from 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>feff_inp_file</strong> (<em>str</em>) – name of feff.inp file for run</p></li>
<li><p><strong>ldos_file</strong> (<em>str</em>) – ldos filename for run, assume consecutive order,
i.e., ldos01.dat, ldos02.dat….</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dictionary of dictionaries in order of potential sites
({“p”: 0.154, “s”: 0.078, “d”: 0.0, “tot”: 0.232}, …)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos.charge_transfer_to_str">
<span class="sig-name descname"><span class="pre">charge_transfer_to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L226-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_to_str" title="Link to this definition"></a></dt>
<dd><p>Get charge transfer as string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos.from_file">
<em class="property"><span class="pre">classmethod</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">feff_inp_file</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">'feff.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</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">'ldos'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L48-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.from_file" title="Link to this definition"></a></dt>
<dd><p>Creates LDos object from raw Feff ldos files by
by assuming they are numbered consecutively, i.e. ldos01.dat
ldos02.dat…</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>feff_inp_file</strong> (<em>str</em>) – input file of run to obtain structure</p></li>
<li><p><strong>ldos_file</strong> (<em>str</em>) – output ldos file of run to obtain dos info, etc.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xmu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</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">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L256-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu" title="Link 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>Parser for data in ‘xmu.dat’ file.
The file ‘xmu.dat’ contains XANES, EXAFS or NRIXS data depending on the
situation; mu, mu_0, and chi = chi * mu_0 / mu_0 / (edge+50eV) as
functions of absolute energy E, relative energy E - E_f and wave number k.</p>
<dl class="simple">
<dt>Default attributes:</dt><dd><p>xmu: Photon absorption cross section of absorbing atom in material
Energies: Energies of data point
relative_energies: E - E_fermi
wavenumber: k=sqrt(E -E_fermi)
mu: The total absorption cross-section.
mu0: The embedded atomic background absorption.
chi: fine structure.
Edge: Absorption Edge
Absorbing atom: Species of absorbing atom
Material: Formula of material
Source: Source of structure
Calculation: Type of Feff calculation performed</p>
</dd>
</dl>
<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>header</strong> – Header object</p></li>
<li><p><strong>parameters</strong> – Tags object</p></li>
<li><p><strong>absorbing_atom</strong> (<em>str</em><em> | </em><em>int</em>) – absorbing atom symbol or index</p></li>
<li><p><strong>data</strong> (<em>numpy.ndarray</em><em>, </em><em>Nx6</em>) – cross_sections.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.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/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L374-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get dict representations of Xmu object.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.calc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.calc" title="Link to this definition"></a></dt>
<dd><p>Type of Feff calculation, XANES or EXAFS.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.chi">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.chi" title="Link to this definition"></a></dt>
<dd><p>The normalized fine structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.e_fermi">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.e_fermi" title="Link to this definition"></a></dt>
<dd><p>The Fermi level in eV.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.edge">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.edge" title="Link to this definition"></a></dt>
<dd><p>Excitation edge.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.energies">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.energies" title="Link to this definition"></a></dt>
<dd><p>The absolute energies in eV.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.from_file">
<em class="property"><span class="pre">classmethod</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">xmu_dat_file</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">'xmu.dat'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">feff_inp_file</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">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/outputs.py#L291-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.from_file" title="Link to this definition"></a></dt>
<dd><p>Get Xmu from 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>xmu_dat_file</strong> (<em>str</em>) – filename and path for xmu.dat</p></li>
<li><p><strong>feff_inp_file</strong> (<em>str</em>) – filename and path of feff.inp input file</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Xmu object</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.material_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">material_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.material_formula" title="Link to this definition"></a></dt>
<dd><p>Chemical formula of material from feff.inp file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.mu">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu" title="Link to this definition"></a></dt>
<dd><p>The total absorption cross-section.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.mu0">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu0" title="Link to this definition"></a></dt>
<dd><p>The embedded atomic background absorption.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.relative_energies">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">relative_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.relative_energies" title="Link to this definition"></a></dt>
<dd><p>Energy with respect to the Fermi level E - E_f.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.source">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">source</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.source" title="Link to this definition"></a></dt>
<dd><p>Source identification from Header file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.wavenumber">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">wavenumber</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.wavenumber" title="Link to this definition"></a></dt>
<dd><p>Get the wave number in units of AA^-1. k=sqrt(E - E_f) where E is
the energy and E_f is the Fermi level computed from electron gas theory
at the average interstitial charge density.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.feff.sets">
<span id="pymatgen-io-feff-sets-module"></span><h2>pymatgen.io.feff.sets module<a class="headerlink" href="#module-pymatgen.io.feff.sets" title="Link to this heading"></a></h2>
<p>This module defines the FeffInputSet abstract base class and a concrete
implementation for the Materials Project. The basic concept behind an input
set is to specify a scheme to generate a consistent set of Feff inputs from a
structure without further user intervention. This ensures comparability across
runs.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractFeffInputSet</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L48-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>Abstract base class representing a set of Feff input parameters.
The idea is that using a FeffInputSet, a complete set of input files
(feffPOT, feffXANES, feffEXAFS, ATOMS, feff.inp)set_
can be generated in an automated fashion for any structure.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.all_input">
<span class="sig-name descname"><span class="pre">all_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L80-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.all_input" title="Link to this definition"></a></dt>
<dd><p>Get all input files as a dict of {filename: feffio object}.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.atoms">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.atoms" title="Link to this definition"></a></dt>
<dd><p>Get Atoms string from a structure that goes in feff.inp file.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Atoms object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.header">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L56-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.header" title="Link to this definition"></a></dt>
<dd><p>Get header to be used in feff.inp file from a pymatgen structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.potential">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.potential" title="Link to this definition"></a></dt>
<dd><p>Get POTENTIAL section used in feff.inp from a structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.tags">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.tags" title="Link to this definition"></a></dt>
<dd><p>Get standard calculation parameters.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.write_input">
<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</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">make_dir_if_not_present</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L89-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.write_input" title="Link to this definition"></a></dt>
<dd><p>Write a FEFF input set to a directory.</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>output_dir</strong> – Directory to output the FEFF input files</p></li>
<li><p><strong>make_dir_if_not_present</strong> – Set to True if you want the directory (
and the whole path) to be created if it is not present.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FEFFDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><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></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.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.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">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</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">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</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">'EXAFS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</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">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</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">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L118-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" title="pymatgen.io.feff.sets.AbstractFeffInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractFeffInputSet</span></code></a></p>
<p>Standard implementation of FeffInputSet, which can be extended by specific
implementations.</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</em><em> | </em><em>int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</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>radius</strong> (<em>float</em>) – cluster radius</p></li>
<li><p><strong>config_dict</strong> (<em>dict</em>) – control tag settings dict</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>spectrum</strong> (<em>str</em>) – type of spectrum to calculate, available options :
EXAFS, XANES, DANES, XMCD, ELNES, EXELFS, FPRIME, NRIXS, XES.
The default is EXAFS.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – <p>override default tag settings. To delete
tags, set the key ‘_del’ in the user_tag_settings.
eg: user_tag_settings={“_del”: [“COREHOLE”, “EXCHANGE”]}
To specify a net charge on the structure, pass an “IONS” tag containing a list</p>
<blockquote>
<div><p>of tuples where the first element is the unique potential value (ipot value)
and the second element is the charge to be applied to atoms associated
with that potential, e.g. {“IONS”: [(0, 0.1), (1, 0.1), (2, 0.1)]}
will result in.</p>
<p>ION 0 0.1
ION 1 0.1
ION 2 0.1</p>
<p>being written to the input file.</p>
</div></blockquote>
</p></li>
<li><p><strong>spacegroup_analyzer_settings</strong> (<em>dict</em>) – parameters passed to SpacegroupAnalyzer.
e.g. {“symprec”: 0.01, “angle_tolerance”: 4}</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.atoms">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.atoms" title="Link to this definition"></a></dt>
<dd><p>absorber + the rest.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Atoms</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.from_directory">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L290-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.from_directory" title="Link to this definition"></a></dt>
<dd><p>Read in a set of FEFF input files from a directory, which is
useful when existing FEFF input needs some adjustment.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.header">
<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">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><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L218-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.header" title="Link to this definition"></a></dt>
<dd><p>Creates header string from structure object.</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>source</strong> – Source identifier used to create structure, can be defined
however user wants to organize structures, calculations, etc.
example would be Materials Project material ID number.</p></li>
<li><p><strong>comment</strong> – comment to include in header</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Header</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.potential">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Potential" title="pymatgen.io.feff.inputs.Potential"><span class="pre">Potential</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.potential" title="Link to this definition"></a></dt>
<dd><p>FEFF potential.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Potential</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.tags">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags" title="pymatgen.io.feff.inputs.Tags"><span class="pre">Tags</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.tags" title="Link to this definition"></a></dt>
<dd><p>FEFF job parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Tags</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEELSDictSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEELSDictSet</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>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</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">None</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/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L437-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a></p>
<p>FeffDictSet for ELNES spectroscopy.</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</em><em> | </em><em>int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>spectrum</strong> (<em>str</em>) – ELNES or EXELFS</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>beam_energy</strong> (<em>float</em>) – Incident beam energy in keV</p></li>
<li><p><strong>beam_direction</strong> (<em>list</em>) – Incident beam direction. If None, the
cross section will be averaged.</p></li>
<li><p><strong>collection_angle</strong> (<em>float</em>) – Detector collection angle in mrad.</p></li>
<li><p><strong>convergence_angle</strong> (<em>float</em>) – Beam convergence angle in mrad.</p></li>
<li><p><strong>user_eels_settings</strong> (<em>dict</em>) – override default EELS config.
See MPELNESSet.yaml for supported keys.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
<li><p><strong>**kwargs</strong> – Passthrough to FEFFDictSet.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPELNESSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPELNESSet</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>, <em class="sig-param"><span class="n"><span class="pre">edge</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">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</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">None</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/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L508-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="pymatgen.io.feff.sets.MPEELSDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPEELSDictSet</span></code></a></p>
<p>FeffDictSet for ELNES spectroscopy.</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</em><em> | </em><em>int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>beam_energy</strong> (<em>float</em>) – Incident beam energy in keV</p></li>
<li><p><strong>beam_direction</strong> (<em>list</em>) – Incident beam direction. If None, the
cross section will be averaged.</p></li>
<li><p><strong>collection_angle</strong> (<em>float</em>) – Detector collection angle in mrad.</p></li>
<li><p><strong>convergence_angle</strong> (<em>float</em>) – Beam convergence angle in mrad.</p></li>
<li><p><strong>user_eels_settings</strong> (<em>dict</em>) – override default EELS config.
See MPELNESSet.yaml for supported keys.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
<li><p><strong>**kwargs</strong> – Passthrough to FEFFDictSet.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPELNESSet.CONFIG">
<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'ELNES':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">'4</span> <span class="pre">0.04</span> <span class="pre">0.1',</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-20.0</span> <span class="pre">20.0</span> <span class="pre">0.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'6.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet.CONFIG" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXAFSSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXAFSSet</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>, <em class="sig-param"><span class="n"><span class="pre">edge</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">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</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">None</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/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L398-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a></p>
<p>FeffDictSet for EXAFS spectroscopy.</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</em><em> | </em><em>int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
<li><p><strong>**kwargs</strong> – Passthrough to FEFFDictSet.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXAFSSet.CONFIG">
<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXAFS':</span> <span class="pre">20,</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet.CONFIG" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXELFSSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXELFSSet</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>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</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">None</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/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L564-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="pymatgen.io.feff.sets.MPEELSDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPEELSDictSet</span></code></a></p>
<p>FeffDictSet for EXELFS spectroscopy.</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</em><em> | </em><em>int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>beam_energy</strong> (<em>float</em>) – Incident beam energy in keV</p></li>
<li><p><strong>beam_direction</strong> (<em>list</em>) – Incident beam direction. If None, the
cross section will be averaged.</p></li>
<li><p><strong>collection_angle</strong> (<em>float</em>) – Detector collection angle in mrad.</p></li>
<li><p><strong>convergence_angle</strong> (<em>float</em>) – Beam convergence angle in mrad.</p></li>
<li><p><strong>user_eels_settings</strong> (<em>dict</em>) – override default EELS config.
See MPEXELFSSet.yaml for supported keys.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
<li><p><strong>**kwargs</strong> – Passthrough to FEFFDictSet.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXELFSSet.CONFIG">
<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'EXELFS':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">20,</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'5.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet.CONFIG" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPXANESSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPXANESSet</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>, <em class="sig-param"><span class="n"><span class="pre">edge</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">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</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">None</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/v2025.1.24/src/pymatgen/core/../io/feff/sets.py#L359-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a></p>
<p>FeffDictSet for XANES spectroscopy.</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</em><em> | </em><em>int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
<li><p><strong>**kwargs</strong> – Passthrough to FEFFDictSet.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPXANESSet.CONFIG">
<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-30.</span> <span class="pre">15.</span> <span class="pre">.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1',</span> <span class="pre">'XANES':</span> <span class="pre">'3.7</span> <span class="pre">.04</span> <span class="pre">.1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet.CONFIG" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
</section>
</section>
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