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<li><a class="reference internal" href="#">pymatgen.io.aims.sets package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.aims.sets.base">pymatgen.io.aims.sets.base module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k_recip_cell()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_input_set()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_parameter_updates()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.k2d()</span></code></a></li>
<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet"><code class="docutils literal notranslate"><span class="pre">AimsInputSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet.control_in"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.control_in</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet.geometry_in"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.geometry_in</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet.get_input_files"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.get_input_files()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet.params_json"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.params_json</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.remove_parameters()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_parameters"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.set_parameters()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_structure"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.set_structure()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.recursive_update"><code class="docutils literal notranslate"><span class="pre">recursive_update()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.aims.sets.bs">pymatgen.io.aims.sets.bs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.get_parameter_updates()</span></code></a></li>
<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.GWSetGenerator"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.get_parameter_updates()</span></code></a></li>
<li><a class="reference internal" href="#id6"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.prepare_band_input"><code class="docutils literal notranslate"><span class="pre">prepare_band_input()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.aims.sets.core">pymatgen.io.aims.sets.core module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.MDSetGenerator"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.MDSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.ensemble</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble_specs"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.ensemble_specs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.MDSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.get_parameter_updates()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.MDSetGenerator.init_velocities"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.init_velocities</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.MDSetGenerator.temp"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.temp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.MDSetGenerator.time"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.time</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.MDSetGenerator.time_step"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.time_step</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.method"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
<li><a class="reference internal" href="#id7"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.get_parameter_updates()</span></code></a></li>
<li><a class="reference internal" href="#id8"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
<li><a class="reference internal" href="#id9"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
<li><a class="reference internal" href="#id10"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
<li><a class="reference internal" href="#id11"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.get_parameter_updates()</span></code></a></li>
<li><a class="reference internal" href="#id12"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
<li><a class="reference internal" href="#id13"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.StaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#id14"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.get_parameter_updates()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.aims.sets.magnetism">pymatgen.io.aims.sets.magnetism module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.relax_cell"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.relax_cell</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.max_force"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.max_force</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.method"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.method</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.get_parameter_updates()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#id15"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.get_parameter_updates()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</div>
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<section id="module-pymatgen.io.aims.sets">
<span id="pymatgen-io-aims-sets-package"></span><h1>pymatgen.io.aims.sets package<a class="headerlink" href="#module-pymatgen.io.aims.sets" title="Link to this heading"></a></h1>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.aims.sets.base">
<span id="pymatgen-io-aims-sets-base-module"></span><h2>pymatgen.io.aims.sets.base module<a class="headerlink" href="#module-pymatgen.io.aims.sets.base" title="Link to this heading"></a></h2>
<p>Module defining base FHI-aims input set and generator.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <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/../io/aims/sets/base.py#L187-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
<p>A class to generate Aims input sets.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.user_params">
<span class="sig-name descname"><span class="pre">user_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params" title="Link to this definition"></a></dt>
<dd><p>Updates the default
parameters for the FHI-aims calculator</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Any]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings">
<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings" title="Link to this definition"></a></dt>
<dd><p>The settings
used to create the k-grid parameters for FHI-aims</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Any]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge">
<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge" title="Link to this definition"></a></dt>
<dd><p>If set to True, then the overall charge of the
structure (structure.charge) is used to set the <cite>charge</cite> variable in the
<cite>control.in</cite>. Default is False.</p>
<dl class="field-list simple">
<dt class="field-odd">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.io.aims.sets.base.AimsInputGenerator.d2k">
<span class="sig-name descname"><span class="pre">d2k</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">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</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="pre">float</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">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</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"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L374-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k" title="Link to this definition"></a></dt>
<dd><p>Convert k-point density to Monkhorst-Pack grid size.</p>
<p>inspired by [ase.calculators.calculator.kptdensity2monkhorstpack]</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>) – Contains unit cell and
information about boundary conditions.</p></li>
<li><p><strong>kpt_density</strong> (<em>float</em><em> | </em><em>list</em><em>[</em><em>float</em><em>]</em>) – Required k-point
density. Default value is 5.0 point per Ang^-1.</p></li>
<li><p><strong>even</strong> (<em>bool</em>) – Round up to even numbers.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Monkhorst-Pack grid size in all directions</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d2k_recip_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">recip_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</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">bool</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</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="pre">float</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">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</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"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></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/../io/aims/sets/base.py#L413-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell" title="Link to this definition"></a></dt>
<dd><p>Convert k-point density to Monkhorst-Pack grid size.</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>recip_cell</strong> (<a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Cell" title="pymatgen.io.cp2k.inputs.Cell"><em>Cell</em></a>) – The reciprocal cell</p></li>
<li><p><strong>pbc</strong> (<em>Sequence</em><em>[</em><em>bool</em><em>]</em>) – If element of pbc is True
then system is periodic in that direction</p></li>
<li><p><strong>kpt_density</strong> (<em>float</em><em> or </em><em>list</em><em>[</em><em>floats</em><em>]</em>) – Required k-point
density. Default value is 5 points per Ang^-1.</p></li>
</ul>
</dd>
</dl>
<p>even(bool): Round up to even numbers.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Monkhorst-Pack grid size in all directions</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set">
<span class="sig-name descname"><span class="pre">get_input_set</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span 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">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</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">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</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="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> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet"><span class="pre">AimsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L206-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set" title="Link to this definition"></a></dt>
<dd><p>Generate an AimsInputSet object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – Structure or
Molecule to generate the input set for.</p></li>
<li><p><strong>prev_dir</strong> (<em>str</em><em> or </em><em>Path</em>) – Path to the previous working directory</p></li>
<li><p><strong>properties</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – System properties that are being calculated</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The input set for the calculation of structure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet">AimsInputSet</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates">
<span class="sig-name descname"><span class="pre">get_parameter_updates</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</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">Any</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">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></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L358-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
<dd><p>Update the parameters for a given calculation type.</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><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The system to run</p></li>
<li><p><strong>prev_parameters</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – Previous calculation parameters.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A dictionary of updates to apply.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.k2d">
<span class="sig-name descname"><span class="pre">k2d</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">k_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L397-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d" title="Link to this definition"></a></dt>
<dd><p>Generate the kpoint density in each direction from given k_grid.</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> – Structure
Contains unit cell and information about boundary conditions.</p></li>
<li><p><strong>k_grid</strong> – np.ndarray[int]
k_grid that was used.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Density of kpoints in each direction. result.mean() computes average density</p>
</dd>
<dt class="field-odd">Return 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="id0">
<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id1">
<span class="sig-name descname"><span class="pre">user_kpoints_settings</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/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id2">
<span class="sig-name descname"><span class="pre">user_params</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/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameters</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">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</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">('energy',</span> <span class="pre">'free_energy')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L42-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
<p>A class to represent a set of Aims inputs.</p>
<p>Construct the AimsInputSet.</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>parameters</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The ASE parameters object for the calculation</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The Structure/Molecule objects to
create the inputs for</p></li>
<li><p><strong>properties</strong> (<em>Sequence</em><em>[</em><em>str</em><em>]</em>) – The properties to calculate for the calculation</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.control_in">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.control_in" title="Link to this definition"></a></dt>
<dd><p>The control.in file contents.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.geometry_in">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geometry_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.geometry_in" title="Link to this definition"></a></dt>
<dd><p>The geometry.in file contents.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.get_input_files">
<span class="sig-name descname"><span class="pre">get_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">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">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L72-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.get_input_files" title="Link to this definition"></a></dt>
<dd><p>Get the input file contents for the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The contents of the control.in and geometry.in file</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple[str, str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.params_json">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_json</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.params_json" title="Link to this definition"></a></dt>
<dd><p>The JSON representation of the parameters dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters">
<span class="sig-name descname"><span class="pre">remove_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</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="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</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"><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></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L141-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters" title="Link to this definition"></a></dt>
<dd><p>Remove the aims parameters listed in keys.</p>
<p>This removes the aims variables from the parameters object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>keys</strong> (<em>Iterable</em><em>[</em><em>str</em><em>] or </em><em>str</em>) – string or list of strings with the names of
the aims parameters to be removed.</p></li>
<li><p><strong>strict</strong> (<em>bool</em>) – whether to raise a KeyError if one of the aims parameters
to be removed is not present.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Dictionary with the variables that have been removed.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Any]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.set_parameters">
<span class="sig-name descname"><span class="pre">set_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><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></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L112-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_parameters" title="Link to this definition"></a></dt>
<dd><p>Set the parameters object for the AimsTemplate.</p>
<p>This sets the parameters object that is passed to an AimsTemplate and
resets the control.in file</p>
<p>One can pass a dictionary mapping the aims variables to their values or
the aims variables as keyword arguments. A combination of the two
options is also allowed.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>dictionary with the variables that have been added.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[str, Any]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.set_structure">
<span class="sig-name descname"><span class="pre">set_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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L171-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_structure" title="Link to this definition"></a></dt>
<dd><p>Set the structure object for this input set.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><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><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The new Structure or Molecule
for the calculation</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.recursive_update">
<span class="sig-name descname"><span class="pre">recursive_update</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>, <em class="sig-param"><span class="n"><span class="pre">up</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">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/base.py#L448-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.recursive_update" title="Link to this definition"></a></dt>
<dd><p>Update a dictionary recursively and return it.</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>dct</strong> (<em>dict</em>) – Input dictionary to modify</p></li>
<li><p><strong>up</strong> (<em>dict</em>) – updates to apply</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The updated dictionary.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
<p class="rubric">Example</p>
<p>d = {‘activate_hybrid’: {“hybrid_functional”: “HSE06”}}
u = {‘activate_hybrid’: {“cutoff_radius”: 8}}</p>
<p>yields {‘activate_hybrid’: {“hybrid_functional”: “HSE06”, “cutoff_radius”: 8}}}</p>
</dd></dl>
</section>
<section id="module-pymatgen.io.aims.sets.bs">
<span id="pymatgen-io-aims-sets-bs-module"></span><h2>pymatgen.io.aims.sets.bs module<a class="headerlink" href="#module-pymatgen.io.aims.sets.bs" title="Link to this heading"></a></h2>
<p>Input sets for band structure calculations.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'bands'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/bs.py#L61-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
<p>A generator for the band structure calculation input set.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type">
<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type" title="Link to this definition"></a></dt>
<dd><p>The type of calculations</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density">
<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density" title="Link to this definition"></a></dt>
<dd><p>The number of k_points per angstrom</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id3">
<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bands'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates">
<span class="sig-name descname"><span class="pre">get_parameter_updates</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</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">Any</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">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">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/bs.py#L73-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
<dd><p>Get the parameter updates for the calculation.</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>) – The structure to calculate the bands for</p></li>
<li><p><strong>prev_parameters</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The previous parameters</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The updated for the parameters for the output section of FHI-aims</p>
</dd>
<dt class="field-odd">Return 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="id4">
<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GWSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/bs.py#L93-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
<p>A generator for the input set for calculations employing GW self-energy correction.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type">
<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type" title="Link to this definition"></a></dt>
<dd><p>The type of calculations</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density">
<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density" title="Link to this definition"></a></dt>
<dd><p>The number of k_points per angstrom</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id5">
<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GW'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates">
<span class="sig-name descname"><span class="pre">get_parameter_updates</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</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">Any</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">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></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/bs.py#L106-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
<dd><p>Get the parameter updates for the calculation.</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><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The structure to calculate the bands for</p></li>
<li><p><strong>prev_parameters</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The previous parameters</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The updated for the parameters for the output section of FHI-aims</p>
</dd>
<dt class="field-odd">Return 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="id6">
<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.prepare_band_input">
<span class="sig-name descname"><span class="pre">prepare_band_input</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">density</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">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/bs.py#L23-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.prepare_band_input" title="Link to this definition"></a></dt>
<dd><p>Prepare the band information needed for the FHI-aims control.in file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The structure for which the band path is calculated</p></li>
<li><p><strong>density</strong> (<em>float</em>) – Number of kpoints per Angstrom.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.aims.sets.core">
<span id="pymatgen-io-aims-sets-core-module"></span><h2>pymatgen.io.aims.sets.core module<a class="headerlink" href="#module-pymatgen.io.aims.sets.core" title="Link to this heading"></a></h2>
<p>Module defining core FHI-aims input set generators.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MDSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'md'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'nve'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble_specs:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_velocities:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/core.py#L110-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
<p>A class for generating FHI-aims input sets for molecular dynamics calculations.</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>ensemble</strong> (<em>str</em>) – Molecular dynamics ensemble to run. Options include <cite>nvt</cite>, <cite>nve</cite>, and <cite>gle</cite>.
Default: <cite>nve</cite></p></li>
<li><p><strong>ensemble_specs</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – A dictionary containing the specifications of the molecular dynamics ensemble.
Valid keys are <cite>type</cite> (the ensemble type, valid types are defined in
<cite>_valid_dynamics</cite> dict), and <cite>parameter</cite> - the control parameter for the thermostat
(not used for <cite>nve</cite> and <cite>nve_4th_order</cite>).</p></li>
<li><p><strong>temp</strong> (<em>float</em><em> | </em><em>None</em>) – Thermostat temperature. Default: None</p></li>
<li><p><strong>time</strong> (<em>float</em>) – Simulation time (in picoseconds). Negative value stands for indefinite run.
Default: 5 ps</p></li>
<li><p><strong>time_step</strong> (<em>float</em>) – The time step (in picoseconds) for the simulation. default: 1 fs</p></li>
<li><p><strong>**kwargs</strong> – Other keyword arguments that will be passed to <code class="xref py py-obj docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code>.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.calc_type">
<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'md'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.calc_type" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.ensemble">
<span class="sig-name descname"><span class="pre">ensemble</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nve'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.ensemble_specs">
<span class="sig-name descname"><span class="pre">ensemble_specs</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/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble_specs" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.get_parameter_updates">
<span class="sig-name descname"><span class="pre">get_parameter_updates</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</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">Any</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">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/core.py#L144-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
<dd><p>Get the parameter updates for the calculation.</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>Molecule</strong><strong>)</strong> (<em>structure</em><em> (</em><em>Structure or</em>) – The structure to calculate the bands for</p></li>
<li><p><strong>(</strong><strong>Dict</strong><strong>[</strong><strong>str</strong> (<em>prev_parameters</em>) – The previous parameters</p></li>
<li><p><strong>Any</strong><strong>]</strong><strong>)</strong> – The previous parameters</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A dictionary of updates to apply.</p>
</dd>
<dt class="field-odd">Return 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.io.aims.sets.core.MDSetGenerator.init_velocities">
<span class="sig-name descname"><span class="pre">init_velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.init_velocities" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.temp">
<span class="sig-name descname"><span class="pre">temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><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/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.temp" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.time">
<span class="sig-name descname"><span class="pre">time</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.time" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.time_step">
<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.time_step" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/core.py#L47-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
<p>Generate FHI-aims relax sets for optimizing internal coordinates and lattice params.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type">
<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type" title="Link to this definition"></a></dt>
<dd><p>The type of calculation</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell">
<span class="sig-name descname"><span class="pre">relax_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell" title="Link to this definition"></a></dt>
<dd><p>If True then relax the unit cell from the structure</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force">
<span class="sig-name descname"><span class="pre">max_force</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force" title="Link to this definition"></a></dt>
<dd><p>Maximum allowed force in the calculation</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.method">
<span class="sig-name descname"><span class="pre">method</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.method" title="Link to this definition"></a></dt>
<dd><p>Method used for the geometry optimization</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id7">
<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'relaxation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates">
<span class="sig-name descname"><span class="pre">get_parameter_updates</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</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">Any</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">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/core.py#L63-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
<dd><p>Get the parameter updates for the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><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><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The structure to calculate the bands for</p>
</dd>
</dl>
<p>prev_parameters (Dict[str, Any]): The previous parameters</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The updated for the parameters for the output section of FHI-aims</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id8">
<span class="sig-name descname"><span class="pre">max_force</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id9">
<span class="sig-name descname"><span class="pre">method</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'trm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id10">
<span class="sig-name descname"><span class="pre">relax_cell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SocketIOSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'multi_scf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">host:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'localhost'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">port:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">12345</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/core.py#L83-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
<p>Generate FHI-aims input sets for running with the socket.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type">
<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type" title="Link to this definition"></a></dt>
<dd><p>The type of calculation</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.host">
<span class="sig-name descname"><span class="pre">host</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host" title="Link to this definition"></a></dt>
<dd><p>The hostname for the server the socket is on</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.port">
<span class="sig-name descname"><span class="pre">port</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port" title="Link to this definition"></a></dt>
<dd><p>The port the socket server is listening on</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id11">
<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'multi_scf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates">
<span class="sig-name descname"><span class="pre">get_parameter_updates</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</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">Any</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">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/core.py#L97-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
<dd><p>Get the parameter updates for the calculation.</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><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The structure to calculate the bands for</p></li>
<li><p><strong>prev_parameters</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The previous parameters</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The updated for the parameters for the output section of FHI-aims</p>
</dd>
<dt class="field-odd">Return 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="id12">
<span class="sig-name descname"><span class="pre">host</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'localhost'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id13">
<span class="sig-name descname"><span class="pre">port</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12345</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/core.py#L24-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
<p>Common class for ground-state generators.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type">
<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type" title="Link to this definition"></a></dt>
<dd><p>The type of calculation</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id14">
<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates">
<span class="sig-name descname"><span class="pre">get_parameter_updates</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</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">Any</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">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></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/core.py#L34-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
<dd><p>Get the parameter updates for the calculation.</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><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The structure to calculate the bands for</p></li>
<li><p><strong>prev_parameters</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The previous parameters</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The updated for the parameters for the output section of FHI-aims</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.aims.sets.magnetism">
<span id="pymatgen-io-aims-sets-magnetism-module"></span><h2>pymatgen.io.aims.sets.magnetism module<a class="headerlink" href="#module-pymatgen.io.aims.sets.magnetism" title="Link to this heading"></a></h2>
<p>Define the InputSetGenerators for FHI-aims magnetism calculations.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticRelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/magnetism.py#L44-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="pymatgen.io.aims.sets.core.RelaxSetGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">RelaxSetGenerator</span></code></a></p>
<p>Generate FHI-aims relax sets for optimizing internal coordinates and lattice params.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.calc_type">
<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.calc_type" title="Link to this definition"></a></dt>
<dd><p>The type of calculation</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.relax_cell">
<span class="sig-name descname"><span class="pre">relax_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.relax_cell" title="Link to this definition"></a></dt>
<dd><p>If True then relax the unit cell from the structure</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.max_force">
<span class="sig-name descname"><span class="pre">max_force</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.max_force" title="Link to this definition"></a></dt>
<dd><p>Maximum allowed force in the calculation</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.method">
<span class="sig-name descname"><span class="pre">method</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.method" title="Link to this definition"></a></dt>
<dd><p>Method used for the geometry optimization</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.get_parameter_updates">
<span class="sig-name descname"><span class="pre">get_parameter_updates</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</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">Any</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">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/magnetism.py#L55-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
<dd><p>Get the parameter updates for the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><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><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The structure to calculate the bands for</p>
</dd>
</dl>
<p>prev_parameters (Dict[str, Any]): The previous parameters</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The updated for the parameters for the output section of FHI-aims</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/magnetism.py#L16-L41"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="pymatgen.io.aims.sets.core.StaticSetGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">StaticSetGenerator</span></code></a></p>
<p>Common class for ground-state generators.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type">
<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type" title="Link to this definition"></a></dt>
<dd><p>The type of calculation</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id15">
<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates">
<span class="sig-name descname"><span class="pre">get_parameter_updates</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</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">Any</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">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></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/sets/magnetism.py#L26-L41"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
<dd><p>Get the parameter updates for the calculation.</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><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The structure to calculate the bands for</p></li>
<li><p><strong>prev_parameters</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The previous parameters</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The updated for the parameters for the output section of FHI-aims</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
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