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<li><a class="reference internal" href="#">pymatgen.analysis.magnetism package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.analysis.magnetism.analyzer">pymatgen.analysis.magnetism.analyzer module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.get_exchange_group_info()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.get_structure_with_spin()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.is_magnetic</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.magmoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.matches_ordering()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.number_of_magnetic_sites</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.ordering</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.types_of_magnetic_specie</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species"><code class="docutils literal notranslate"><span class="pre">CollinearMagneticStructureAnalyzer.types_of_magnetic_species</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation"><code class="docutils literal notranslate"><span class="pre">MagneticDeformation</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation"><code class="docutils literal notranslate"><span class="pre">MagneticDeformation.deformation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type"><code class="docutils literal notranslate"><span class="pre">MagneticDeformation.type</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator"><code class="docutils literal notranslate"><span class="pre">MagneticStructureEnumerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies"><code class="docutils literal notranslate"><span class="pre">MagneticStructureEnumerator.available_strategies</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering"><code class="docutils literal notranslate"><span class="pre">Ordering</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering.AFM"><code class="docutils literal notranslate"><span class="pre">Ordering.AFM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FM"><code class="docutils literal notranslate"><span class="pre">Ordering.FM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FiM"><code class="docutils literal notranslate"><span class="pre">Ordering.FiM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering.NM"><code class="docutils literal notranslate"><span class="pre">Ordering.NM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering.Unknown"><code class="docutils literal notranslate"><span class="pre">Ordering.Unknown</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode"><code class="docutils literal notranslate"><span class="pre">OverwriteMagmomMode</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none"><code class="docutils literal notranslate"><span class="pre">OverwriteMagmomMode.none</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize"><code class="docutils literal notranslate"><span class="pre">OverwriteMagmomMode.normalize</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all"><code class="docutils literal notranslate"><span class="pre">OverwriteMagmomMode.replace_all</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all_if_undefined"><code class="docutils literal notranslate"><span class="pre">OverwriteMagmomMode.replace_all_if_undefined</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign"><code class="docutils literal notranslate"><span class="pre">OverwriteMagmomMode.respect_sign</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zeros"><code class="docutils literal notranslate"><span class="pre">OverwriteMagmomMode.respect_zeros</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.magnetic_deformation"><code class="docutils literal notranslate"><span class="pre">magnetic_deformation()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.magnetism.heisenberg">pymatgen.analysis.magnetism.heisenberg module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.strategy"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.strategy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.sgraphs"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.sgraphs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.unique_site_ids"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.unique_site_ids</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.wyckoff_ids"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.wyckoff_ids</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.nn_interactions"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.nn_interactions</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.dists"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.dists</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_mat"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.ex_mat</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_params"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.ex_params</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.estimate_exchange()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.get_exchange()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.get_heisenberg_model()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.get_interaction_graph()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.get_low_energy_orderings()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature"><code class="docutils literal notranslate"><span class="pre">HeisenbergMapper.get_mft_temperature()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel"><code class="docutils literal notranslate"><span class="pre">HeisenbergModel</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict"><code class="docutils literal notranslate"><span class="pre">HeisenbergModel.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict"><code class="docutils literal notranslate"><span class="pre">HeisenbergModel.from_dict()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener"><code class="docutils literal notranslate"><span class="pre">HeisenbergScreener</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures"><code class="docutils literal notranslate"><span class="pre">HeisenbergScreener.screened_structures</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies"><code class="docutils literal notranslate"><span class="pre">HeisenbergScreener.screened_energies</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.analysis.magnetism.jahnteller">pymatgen.analysis.magnetism.jahnteller module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer"><code class="docutils literal notranslate"><span class="pre">JahnTellerAnalyzer</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis"><code class="docutils literal notranslate"><span class="pre">JahnTellerAnalyzer.get_analysis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure"><code class="docutils literal notranslate"><span class="pre">JahnTellerAnalyzer.get_analysis_and_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species"><code class="docutils literal notranslate"><span class="pre">JahnTellerAnalyzer.get_magnitude_of_effect_from_species()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config"><code class="docutils literal notranslate"><span class="pre">JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active"><code class="docutils literal notranslate"><span class="pre">JahnTellerAnalyzer.is_jahn_teller_active()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so"><code class="docutils literal notranslate"><span class="pre">JahnTellerAnalyzer.mu_so()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure"><code class="docutils literal notranslate"><span class="pre">JahnTellerAnalyzer.tag_structure()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</div>
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<section id="module-pymatgen.analysis.magnetism">
<span id="pymatgen-analysis-magnetism-package"></span><h1>pymatgen.analysis.magnetism package<a class="headerlink" href="#module-pymatgen.analysis.magnetism" title="Link to this heading"></a></h1>
<p>Package for analysis of magnetic structures.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.analysis.magnetism.analyzer">
<span id="pymatgen-analysis-magnetism-analyzer-module"></span><h2>pymatgen.analysis.magnetism.analyzer module<a class="headerlink" href="#module-pymatgen.analysis.magnetism.analyzer" title="Link to this heading"></a></h2>
<p>This module provides some useful functions for dealing with magnetic Structures
(e.g. Structures with associated magmom tags).</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CollinearMagneticStructureAnalyzer</span></span><span class="sig-paren">(</span><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></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_magmom_mode</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><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode"><span class="pre">OverwriteMagmomMode</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OverwriteMagmomMode.none</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_magmoms</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">detect_valences</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">make_primitive</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">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</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">set_net_positive</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">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</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">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_nonmag</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">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_ordering</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">1e-08</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/../analysis/magnetism/analyzer.py#L74-L595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A class which provides a few helpful methods to analyze
collinear magnetic structures.</p>
<p>If magnetic moments are not defined, moments will be
taken either from default_magmoms.yaml (similar to the
default magmoms in MPRelaxSet, with a few extra definitions)
or from a specie:magmom dict provided by the default_magmoms
kwarg.</p>
<p>Input magmoms can be replaced using the ‘overwrite_magmom_mode’
kwarg. This can be:
* “none” to do nothing,
* “respect_sign” which will overwrite existing magmoms with</p>
<blockquote>
<div><p>those from default_magmoms but will keep sites with positive magmoms
positive, negative magmoms negative and zero magmoms zero,</p>
</div></blockquote>
<ul class="simple">
<li><p>“respect_zeros”, which will give a ferromagnetic structure
(all positive magmoms from default_magmoms) but still keep sites with
zero magmoms as zero,</p></li>
<li><p>“replace_all” which will try to guess initial magmoms for
all sites in the structure irrespective of input structure
(this is most suitable for an initial DFT calculation),</p></li>
<li><p>“replace_all_if_undefined” is the same as “replace_all” but only if
no magmoms are defined in input structure, otherwise it will respect
existing magmoms.</p></li>
<li><p>“normalize” will normalize magmoms to unity, but will respect sign
(used for comparing orderings), magmoms < threshold will be set to zero</p></li>
</ul>
<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> – input Structure object</p></li>
<li><p><strong>overwrite_magmom_mode</strong> – “respect_sign”, “respect_zeros”, “replace_all”,
“replace_all_if_undefined”, “normalize” (default “none”)</p></li>
<li><p><strong>round_magmoms</strong> – will round input magmoms to
specified number of decimal places if integer is supplied, if set
to a float will try and group magmoms together using a kernel density
estimator of provided width, and extracting peaks of the estimator
detect_valences: if True, will attempt to assign valences
to input structure</p></li>
<li><p><strong>make_primitive</strong> – if True, will transform to primitive
magnetic cell</p></li>
<li><p><strong>default_magmoms</strong> – (optional) dict specifying default magmoms</p></li>
<li><p><strong>set_net_positive</strong> – if True, will change sign of magnetic
moments such that the net magnetization is positive. Argument will be
ignored if mode “respect_sign” is used.</p></li>
<li><p><strong>threshold</strong> – number (in Bohr magnetons) below which magmoms
will be rounded to zero</p></li>
<li><p><strong>threshold_nonmag</strong> – number (in Bohr magneton)
below which nonmagnetic ions (with no magmom specified
in default_magmoms) will be rounded to zero</p></li>
<li><p><strong>threshold_ordering</strong> – number (absolute of sum of all magmoms,
in Bohr magneton) below which total magnetization is treated as zero
when defining magnetic ordering. Defaults to 1e-8.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info">
<span class="sig-name descname"><span class="pre">get_exchange_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</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">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</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">5</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">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></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/analyzer.py#L540-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info" title="Link to this definition"></a></dt>
<dd><p>Get the information on the symmetry of the Hamiltonian
describing the exchange energy of the system, taking into
account relative direction of magnetic moments but not their
absolute direction.</p>
<p>This is not strictly accurate (e.g. some/many atoms will
have zero magnetic moments), but defining symmetry this
way is a useful way of keeping track of distinct magnetic
orderings within pymatgen.</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>symprec</strong> (<em>float</em>) – same as SpacegroupAnalyzer (Default value = 1e-2)</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – same as SpacegroupAnalyzer (Default value = 5)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>spacegroup_symbol, international_number</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, int]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure">
<span class="sig-name descname"><span class="pre">get_ferromagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</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">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/analyzer.py#L398-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure" title="Link to this definition"></a></dt>
<dd><p>Get a Structure with all magnetic moments positive
or zero.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>make_primitive</strong> – Whether to make structure primitive after
making all magnetic moments positive (Default value = True)</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure">
<span class="sig-name descname"><span class="pre">get_nonmagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</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">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/analyzer.py#L380-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure" title="Link to this definition"></a></dt>
<dd><p>Get a Structure without magnetic moments defined.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>make_primitive</strong> – Whether to make structure primitive after
removing magnetic information (Default value = True)</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms">
<span class="sig-name descname"><span class="pre">get_structure_with_only_magnetic_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</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">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/analyzer.py#L358-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms" title="Link to this definition"></a></dt>
<dd><p>Get a Structure with only magnetic atoms present.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>make_primitive</strong> – Whether to make structure primitive after
removing non-magnetic atoms (Default value = True)</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin">
<span class="sig-name descname"><span class="pre">get_structure_with_spin</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"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/analyzer.py#L348-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin" title="Link to this definition"></a></dt>
<dd><p>Get a Structure with species decorated with spin values instead
of using magmom site properties.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_magnetic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic" title="Link to this definition"></a></dt>
<dd><p>True if any non-zero magmoms present.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmoms</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/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms" title="Link to this definition"></a></dt>
<dd><p>magmoms as a NumPy array.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magnetic_species_and_magmoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</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">Any</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/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms" title="Link to this definition"></a></dt>
<dd><p>A dict of magnetic species and the magnitude of
their associated magmoms. Will return a list if there are
multiple magmoms per species.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict of magnetic species and magmoms</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering">
<span class="sig-name descname"><span class="pre">matches_ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</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></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/analyzer.py#L566-L595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering" title="Link to this definition"></a></dt>
<dd><p>Compares the magnetic orderings of one structure with another.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>other</strong> – Structure to compare</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if magnetic orderings match, False otherwise</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number_of_magnetic_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites" title="Link to this definition"></a></dt>
<dd><p>Number of magnetic sites present in structure.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites">
<span class="sig-name descname"><span class="pre">number_of_unique_magnetic_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</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">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</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">5</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">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/analyzer.py#L475-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>symprec</strong> (<em>float</em>) – same as in SpacegroupAnalyzer (Default value = 1e-3)</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – same as in SpacegroupAnalyzer (Default value = 5).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Number of symmetrically-distinct magnetic sites present in structure.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="pymatgen.analysis.magnetism.analyzer.Ordering"><span class="pre">Ordering</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering" title="Link to this definition"></a></dt>
<dd><p>Apply heuristics to return a magnetic ordering for a collinear
magnetic structure. Result is not guaranteed to be correct, just a best
guess. Tolerance for minimum total magnetization to be considered
ferro/ferrimagnetic is self.threshold_ordering and defaults to 1e-8.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>Enum with values FM: ferromagnetic, FiM: ferrimagnetic,</dt><dd><p>AFM: antiferromagnetic, NM: non-magnetic or Unknown. Unknown is
returned if magnetic moments are not defined or structure is not collinear
(in which case a warning is issued).</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="pymatgen.analysis.magnetism.analyzer.Ordering">Ordering</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_specie</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><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</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.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</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.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></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/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie" title="Link to this definition"></a></dt>
<dd><p>Specie->Species rename. Used to maintain backwards compatibility.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_species</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><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</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.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</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.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></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/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species" title="Link to this definition"></a></dt>
<dd><p>Equivalent to Structure.types_of_specie but only returns magnetic species.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>types of Species</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticDeformation">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticDeformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</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/../analysis/magnetism/analyzer.py#L1068-L1070"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
<p>Create new instance of MagneticDeformation(deformation, type)</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation">
<span class="sig-name descname"><span class="pre">deformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type">
<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStructureEnumerator</span></span><span class="sig-paren">(</span><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></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</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">float</span><span class="p"><span class="pre">]</span></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">strategies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></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">('ferromagnetic',</span> <span class="pre">'antiferromagnetic')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">automatic</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">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_by_symmetry</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">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformation_kwargs</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/../analysis/magnetism/analyzer.py#L598-L1065"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Combines MagneticStructureAnalyzer and MagOrderingTransformation to
automatically generate a set of transformations for a given structure
and produce a list of plausible magnetic orderings.</p>
<p>Generate different collinear magnetic orderings for a given input structure.</p>
<p>If the input structure has magnetic moments defined, it
is possible to use these as a hint as to which elements are
magnetic, otherwise magnetic elements will be guessed
(this can be changed using default_magmoms kwarg).</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>) – input structure</p></li>
<li><p><strong>default_magmoms</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>float</em><em>]</em><em>, </em><em>optional</em>) – magnetic elements to their
initial magnetic moments in μB, generally these are chosen to be
high-spin since they can relax to a low-spin configuration during
a DFT electronic configuration</p></li>
<li><p><strong>strategies</strong> (<em>Sequence</em><em>[</em><em>str</em><em>]</em>) – ordering strategies to use, choose from:
ferromagnetic, antiferromagnetic, antiferromagnetic_by_motif,
ferrimagnetic_by_motif and ferrimagnetic_by_species (here, “motif”,
means to use a different ordering parameter for symmetry inequivalent
sites)</p></li>
<li><p><strong>automatic</strong> (<em>bool</em>) – if True, will automatically choose sensible strategies</p></li>
<li><p><strong>truncate_by_symmetry</strong> (<em>bool</em>) – if True, will remove very unsymmetrical
orderings that are likely physically implausible</p></li>
<li><p><strong>transformation_kwargs</strong> – keyword arguments to pass to
MagOrderingTransformation, to change automatic cell size limits, etc.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies">
<span class="sig-name descname"><span class="pre">available_strategies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></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="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('ferromagnetic',</span> <span class="pre">'antiferromagnetic',</span> <span class="pre">'ferrimagnetic_by_motif',</span> <span class="pre">'ferrimagnetic_by_species',</span> <span class="pre">'antiferromagnetic_by_motif',</span> <span class="pre">'nonmagnetic')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</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="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</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">qualname</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">type</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">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</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/../analysis/magnetism/analyzer.py#L51-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enumeration defining possible magnetic orderings.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.AFM">
<span class="sig-name descname"><span class="pre">AFM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AFM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.AFM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.FM">
<span class="sig-name descname"><span class="pre">FM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.FiM">
<span class="sig-name descname"><span class="pre">FiM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FiM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FiM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.NM">
<span class="sig-name descname"><span class="pre">NM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'NM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.NM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.Unknown">
<span class="sig-name descname"><span class="pre">Unknown</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Unknown'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.Unknown" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OverwriteMagmomMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</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="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</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">qualname</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">type</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">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</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/../analysis/magnetism/analyzer.py#L62-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enumeration defining different modes for analyzer.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none">
<span class="sig-name descname"><span class="pre">none</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'none'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize">
<span class="sig-name descname"><span class="pre">normalize</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'normalize'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all">
<span class="sig-name descname"><span class="pre">replace_all</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all_if_undefined">
<span class="sig-name descname"><span class="pre">replace_all_if_undefined</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all_if_undefined'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all_if_undefined" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign">
<span class="sig-name descname"><span class="pre">respect_sign</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_sign'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zeros">
<span class="sig-name descname"><span class="pre">respect_zeros</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_zeros'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zeros" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.magnetic_deformation">
<span class="sig-name descname"><span class="pre">magnetic_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_A</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></em>, <em class="sig-param"><span class="n"><span class="pre">structure_B</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></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="pymatgen.analysis.magnetism.analyzer.MagneticDeformation"><span class="pre">MagneticDeformation</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/analyzer.py#L1073-L1109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.magnetic_deformation" title="Link to this definition"></a></dt>
<dd><p>Calculate ‘magnetic deformation proxy’,
a measure of deformation (norm of finite strain)
between ‘non-magnetic’ (non-spin-polarized) and
ferromagnetic structures.</p>
<p>Adapted from Bocarsly et al. 2017,
DOI: 10.1021/acs.chemmater.6b04729</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_A</strong> – Structure</p></li>
<li><p><strong>structure_B</strong> – Structure</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>MagneticDeformation</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.magnetism.heisenberg">
<span id="pymatgen-analysis-magnetism-heisenberg-module"></span><h2>pymatgen.analysis.magnetism.heisenberg module<a class="headerlink" href="#module-pymatgen.analysis.magnetism.heisenberg" title="Link to this heading"></a></h2>
<p>This module implements a simple algorithm for extracting nearest neighbor
exchange parameters by mapping low energy magnetic orderings to a Heisenberg
model.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergMapper</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</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">0.02</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/../analysis/magnetism/heisenberg.py#L36-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Compute exchange parameters from low energy magnetic orderings.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.strategy">
<span class="sig-name descname"><span class="pre">strategy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.strategy" title="Link to this definition"></a></dt>
<dd><p>Class from pymatgen.analysis.local_env for constructing graphs.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>object</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.sgraphs">
<span class="sig-name descname"><span class="pre">sgraphs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.sgraphs" title="Link to this definition"></a></dt>
<dd><p>StructureGraph objects.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.unique_site_ids">
<span class="sig-name descname"><span class="pre">unique_site_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.unique_site_ids" title="Link to this definition"></a></dt>
<dd><p>Maps each site to its unique numerical identifier.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.wyckoff_ids">
<span class="sig-name descname"><span class="pre">wyckoff_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.wyckoff_ids" title="Link to this definition"></a></dt>
<dd><p>Maps unique numerical identifier to wyckoff position.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.nn_interactions">
<span class="sig-name descname"><span class="pre">nn_interactions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.nn_interactions" title="Link to this definition"></a></dt>
<dd><p>{i: j} pairs of NN interactions between unique sites.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.dists">
<span class="sig-name descname"><span class="pre">dists</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.dists" title="Link to this definition"></a></dt>
<dd><p>NN, NNN, and NNNN interaction distances</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_mat">
<span class="sig-name descname"><span class="pre">ex_mat</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_mat" title="Link to this definition"></a></dt>
<dd><p>Invertible Heisenberg Hamiltonian for each graph.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>DataFrame</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_params">
<span class="sig-name descname"><span class="pre">ex_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_params" title="Link to this definition"></a></dt>
<dd><p>Exchange parameter values (meV/atom)</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<p>Exchange parameters are computed by mapping to a classical Heisenberg
model. Strategy is the scheme for generating neighbors. Currently only
MinimumDistanceNN is implemented.
n+1 unique orderings are required to compute n exchange
parameters.</p>
<p>First run a MagneticOrderingsWF to obtain low energy collinear magnetic
orderings and find the magnetic ground state. Then enumerate magnetic
states with the ground state as the input structure, find the subset
of supercells that map to the ground state, and do static calculations
for these orderings.</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>ordered_structures</strong> (<em>list</em>) – Structure objects with magmoms.</p></li>
<li><p><strong>energies</strong> (<em>list</em>) – Total energies of each relaxed magnetic structure.</p></li>
<li><p><strong>cutoff</strong> (<em>float</em>) – Cutoff in Angstrom for nearest neighbor search.
Defaults to 0 (only NN, no NNN, etc.)</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance (in Angstrom) on nearest neighbor distances
being equal.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange">
<span class="sig-name descname"><span class="pre">estimate_exchange</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fm_struct</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">afm_struct</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">fm_e</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">afm_e</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/../analysis/magnetism/heisenberg.py#L452-L487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange" title="Link to this definition"></a></dt>
<dd><p>Estimate <J> for a structure based on low energy FM and AFM orderings.</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>fm_struct</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – fm structure with ‘magmom’ site property</p></li>
<li><p><strong>afm_struct</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – afm structure with ‘magmom’ site property</p></li>
<li><p><strong>fm_e</strong> (<em>float</em>) – fm energy/atom</p></li>
<li><p><strong>afm_e</strong> (<em>float</em>) – afm energy/atom</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Average J exchange parameter (meV/atom)</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange">
<span class="sig-name descname"><span class="pre">get_exchange</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/../analysis/magnetism/heisenberg.py#L351-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange" title="Link to this definition"></a></dt>
<dd><p>Take Heisenberg Hamiltonian and corresponding energy for each row and
solve for the exchange parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Exchange parameters (meV/atom).</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[str, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model">
<span class="sig-name descname"><span class="pre">get_heisenberg_model</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/../analysis/magnetism/heisenberg.py#L622-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model" title="Link to this definition"></a></dt>
<dd><p>Save results of mapping to a HeisenbergModel object.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>MSONable object.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel" title="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel">HeisenbergModel</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph">
<span class="sig-name descname"><span class="pre">get_interaction_graph</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">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/../analysis/magnetism/heisenberg.py#L531-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph" title="Link to this definition"></a></dt>
<dd><p>Get a StructureGraph with edges and weights that correspond to exchange
interactions and J_ij values, respectively.</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>) – if not None, save interaction graph to filename.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Exchange interaction graph.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph">StructureGraph</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings">
<span class="sig-name descname"><span class="pre">get_low_energy_orderings</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/../analysis/magnetism/heisenberg.py#L387-L450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings" title="Link to this definition"></a></dt>
<dd><p>Find lowest energy FM and AFM orderings to compute E_AFM - E_FM.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>fm structure with ‘magmom’ site property
afm_struct (Structure): afm structure with ‘magmom’ site property
fm_e (float): fm energy
afm_e (float): afm energy</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>fm_struct (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a>)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature">
<span class="sig-name descname"><span class="pre">get_mft_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">j_avg</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/../analysis/magnetism/heisenberg.py#L489-L529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature" title="Link to this definition"></a></dt>
<dd><p>Crude mean field estimate of critical temperature based on <J> for
one sublattice, or solving the coupled equations for a multi-sublattice
material.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>j_avg</strong> (<em>float</em>) – j_avg (float): Average exchange parameter (meV/atom)</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Critical temperature mft_t (K)</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</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">structures</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">energies</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">cutoff</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">tol</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">sgraphs</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">unique_site_ids</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">wyckoff_ids</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">nn_interactions</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">dists</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">ex_mat</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">ex_params</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">javg</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">igraph</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/../analysis/magnetism/heisenberg.py#L800-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel" 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>Store a Heisenberg model fit to low-energy magnetic orderings.
Intended to be generated by HeisenbergMapper.get_heisenberg_model().</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>formula</strong> (<em>str</em>) – Reduced formula of compound.</p></li>
<li><p><strong>structures</strong> (<em>list</em>) – Structure objects with magmoms.</p></li>
<li><p><strong>energies</strong> (<em>list</em>) – Energies of each relaxed magnetic structure.</p></li>
<li><p><strong>cutoff</strong> (<em>float</em>) – Cutoff in Angstrom for nearest neighbor search.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance (in Angstrom) on nearest neighbor distances being equal.</p></li>
<li><p><strong>sgraphs</strong> (<em>list</em>) – StructureGraph objects.</p></li>
<li><p><strong>unique_site_ids</strong> (<em>dict</em>) – Maps each site to its unique numerical
identifier.</p></li>
<li><p><strong>wyckoff_ids</strong> (<em>dict</em>) – Maps unique numerical identifier to wyckoff
position.</p></li>
<li><p><strong>nn_interactions</strong> (<em>dict</em>) – {i: j} pairs of NN interactions
between unique sites.</p></li>
<li><p><strong>dists</strong> (<em>dict</em>) – NN, NNN, and NNNN interaction distances</p></li>
<li><p><strong>ex_mat</strong> (<em>DataFrame</em>) – Invertible Heisenberg Hamiltonian for each
graph.</p></li>
<li><p><strong>ex_params</strong> (<em>dict</em>) – Exchange parameter values (meV/atom).</p></li>
<li><p><strong>javg</strong> (<em>float</em>) – <J> exchange param (meV/atom).</p></li>
<li><p><strong>igraph</strong> (<a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><em>StructureGraph</em></a>) – Exchange interaction graph.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.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/../analysis/magnetism/heisenberg.py#L859-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict" title="Link to this definition"></a></dt>
<dd><p>Because some dicts have tuple keys, some sanitization is required for JSON compatibility.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.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/../analysis/magnetism/heisenberg.py#L882-L940"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict" title="Link to this definition"></a></dt>
<dd><p>Create a HeisenbergModel from a dict.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergScreener</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L665-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Clean and screen magnetic orderings.</p>
<p>Pre-processes magnetic orderings and energies for HeisenbergMapper.
It prioritizes low-energy orderings with large and localized magnetic moments.</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>structures</strong> (<em>list</em>) – Structure objects with magnetic moments.</p></li>
<li><p><strong>energies</strong> (<em>list</em>) – Energies/atom of magnetic orderings.</p></li>
<li><p><strong>screen</strong> (<em>bool</em>) – Try to screen out high energy and low-spin configurations.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures">
<span class="sig-name descname"><span class="pre">screened_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures" title="Link to this definition"></a></dt>
<dd><p>Sorted structures.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies">
<span class="sig-name descname"><span class="pre">screened_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies" title="Link to this definition"></a></dt>
<dd><p>Sorted energies.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.analysis.magnetism.jahnteller">
<span id="pymatgen-analysis-magnetism-jahnteller-module"></span><h2>pymatgen.analysis.magnetism.jahnteller module<a class="headerlink" href="#module-pymatgen.analysis.magnetism.jahnteller" title="Link to this heading"></a></h2>
<p>JahnTeller distortion analysis.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JahnTellerAnalyzer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L25-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Will attempt to classify if structure <em>may</em> be Jahn-Teller active.
Class currently uses datafile of hard-coded common Jahn-Teller
active ions.
If structure is annotated with magnetic moments, will estimate
if structure may be high-spin or low-spin.
Class aims for more false-positives than false-negatives.</p>
<p>Init for JahnTellerAnalyzer.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis">
<span class="sig-name descname"><span class="pre">get_analysis</span></span><span class="sig-paren">(</span><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></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</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">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</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">op_threshold</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">0.1</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">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L215-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis" title="Link to this definition"></a></dt>
<dd><p>Convenience method, uses get_analysis_and_structure method.</p>
<p>Obtain an analysis of a given structure and if it may be Jahn-Teller
active or not. This is a heuristic, and may give false positives and
false negatives (false positives are preferred).</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> – input structure</p></li>
<li><p><strong>calculate_valences</strong> – whether to attempt to calculate valences or not, structure
should have oxidation states to perform analysis (Default value = True)</p></li>
<li><p><strong>guesstimate_spin</strong> – whether to guesstimate spin state from magnetic moments
or not, use with caution (Default value = False)</p></li>
<li><p><strong>op_threshold</strong> – threshold for order parameter above which to consider site
to match an octahedral or tetrahedral motif, since Jahn-Teller structures
can often be
quite distorted, this threshold is smaller than one might expect</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>analysis of structure, with key ‘strength’ which may be ‘none’, ‘strong’,
‘weak’, or ‘unknown’ (Default value = 0.1)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure">
<span class="sig-name descname"><span class="pre">get_analysis_and_structure</span></span><span class="sig-paren">(</span><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></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</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">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</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">op_threshold</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">0.1</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">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><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="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/../analysis/magnetism/jahnteller.py#L82-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure" title="Link to this definition"></a></dt>
<dd><p>Obtain an analysis of a given structure and if it may be Jahn-Teller
active or not. This is a heuristic, and may give false positives and
false negatives (false positives are preferred).</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> – input structure</p></li>
<li><p><strong>calculate_valences</strong> – whether to attempt to calculate valences or not, structure
should have oxidation states to perform analysis (Default value = True)</p></li>
<li><p><strong>guesstimate_spin</strong> – whether to guesstimate spin state from magnetic moments
or not, use with caution (Default value = False)</p></li>
<li><p><strong>op_threshold</strong> – threshold for order parameter above which to consider site
to match an octahedral or tetrahedral motif, since Jahn-Teller structures
can often be
quite distorted, this threshold is smaller than one might expect</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>analysis of structure, with key ‘strength’ which may be ‘none’, ‘strong’,
‘weak’, or ‘unknown’ (Default value = 0.1) and decorated structure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species">
<span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</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><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</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">motif</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">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L358-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species" title="Link to this definition"></a></dt>
<dd><p>Get magnitude of Jahn-Teller effect from provided species, spin state and motif.</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>species</strong> – e.g. Fe2+</p></li>
<li><p><strong>spin_state</strong> – “high” or “low”</p></li>
<li><p><strong>motif</strong> – “oct” or “tet”</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>“none”, “weak” or “strong”</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.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_spin_config</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">motif</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">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</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">float</span><span class="p"><span class="pre">]</span></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/../analysis/magnetism/jahnteller.py#L387-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config" title="Link to this definition"></a></dt>
<dd><p>Roughly, the magnitude of Jahn-Teller distortion will be:
* in octahedral environments, strong if e_g orbitals
unevenly occupied but weak if t_2g orbitals unevenly
occupied
* in tetrahedral environments always weaker.</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>motif</strong> – “oct” or “tet”</p></li>
<li><p><strong>spin_config</strong> – dict of ‘e’ (e_g) and ‘t’ (t2_g) with number of electrons in each state</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>“none”, “weak” or “strong”</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.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active">
<span class="sig-name descname"><span class="pre">is_jahn_teller_active</span></span><span class="sig-paren">(</span><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></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</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">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</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">op_threshold</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">0.1</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">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L251-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active" title="Link to this definition"></a></dt>
<dd><p>Convenience method, uses get_analysis_and_structure method.
Check if a given structure and if it may be Jahn-Teller
active or not. This is a heuristic, and may give false positives and
false negatives (false positives are preferred).</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> – input structure</p></li>
<li><p><strong>calculate_valences</strong> – whether to attempt to calculate valences or not, structure
should have oxidation states to perform analysis (Default value = True)</p></li>
<li><p><strong>guesstimate_spin</strong> – whether to guesstimate spin state from magnetic moments
or not, use with caution (Default value = False)</p></li>
<li><p><strong>op_threshold</strong> – threshold for order parameter above which to consider site
to match an octahedral or tetrahedral motif, since Jahn-Teller structures
can often be
quite distorted, this threshold is smaller than one might expect</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if might be Jahn-Teller active, False if not</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu_so</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</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><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">]</span></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">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L454-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so" title="Link to this definition"></a></dt>
<dd><p>Calculate the spin-only magnetic moment for a given species. Only supports transition metals.</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>species</strong> – Species</p></li>
<li><p><strong>motif</strong> (<em>"oct"</em><em> | </em><em>"tet"</em>) – Tetrahedron or octahedron crystal site coordination</p></li>
<li><p><strong>spin_state</strong> (<em>"low"</em><em> | </em><em>"high"</em>) – Whether the species is in a high or low spin state</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Spin-only magnetic moment in Bohr magnetons or None if</dt><dd><p>species crystal field not defined</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure">
<span class="sig-name descname"><span class="pre">tag_structure</span></span><span class="sig-paren">(</span><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></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</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">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</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">op_threshold</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">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L293-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure" title="Link to this definition"></a></dt>
<dd><p>Convenience method, uses get_analysis_and_structure method.
Add a “possible_jt_active” site property on 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>structure</strong> – input structure</p></li>
<li><p><strong>calculate_valences</strong> – whether to attempt to calculate valences or not, structure
should have oxidation states to perform analysis (Default value = True)</p></li>
<li><p><strong>guesstimate_spin</strong> – whether to guesstimate spin state from magnetic moments
or not, use with caution (Default value = False)</p></li>
<li><p><strong>op_threshold</strong> – threshold for order parameter above which to consider site
to match an octahedral or tetrahedral motif, since Jahn-Teller structures
can often be
quite distorted, this threshold is smaller than one might expect</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Decorated Structure, will be in primitive setting.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
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