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<section id="module-pymatgen.io.lobster.outputs">
<span id="pymatgen-io-lobster-outputs-module"></span><h1>pymatgen.io.lobster.outputs module<a class="headerlink" href="#module-pymatgen.io.lobster.outputs" title="Permalink to this heading"></a></h1>
<p>Module for reading Lobster output files. For more information
on LOBSTER see www.cohp.de.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1256-L1370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to read in bandOverlaps.lobster files. These files are not created during every Lobster run.
.. attribute: bandoverlapsdict is a dict of the following form:</p>
<blockquote>
<div><p>{spin:{“kpoint as string”: {“maxDeviation”: float that describes the max deviation, “matrix”: 2D
array of the size number of bands times number of bands including the overlap matrices with } }}</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – filename of the “bandOverlaps.lobster” file</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands">
<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1328-L1370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Permalink to this definition"></a></dt>
<dd><p>Will check if the deviation from the ideal bandoverlap of all occupied bands is smaller or equal to
limit_deviation</p>
<p>Args:
number_occ_bands_spin_up (int): number of occupied bands of spin up
number_occ_bands_spin_down (int): number of occupied bands of spin down
spin_polarized (bool): If True, then it was a spin polarized calculation
limit_deviation (float): limit of the maxDeviation
:returns: Boolean that will give you information about the quality of the projection</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation">
<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1318-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Permalink to this definition"></a></dt>
<dd><p>Will check if the maxDeviation from the ideal bandoverlap is smaller or equal to limit_maxDeviation
:param limit_maxDeviation: limit of the maxDeviation</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Boolean that will give you information about the quality of the projection</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L619-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to read CHARGE files generated by LOBSTER</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – filename for the CHARGE file, typically “CHARGE.lobster”</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.get_structure_with_charges">
<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L658-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Permalink to this definition"></a></dt>
<dd><p>Get a Structure with Mulliken and Loewdin charges as site properties
:param structure_filename: filename of POSCAR</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Structure Object with Mulliken and Loewdin charges as site properties</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L38-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to read COHPCAR/COOPCAR files generated by LOBSTER.</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>are_coops</strong> – Determines if the file is a list of COHPs or COOPs.
Default is False for COHPs.</p></li>
<li><p><strong>are_cobis</strong> – Determines if the file is a list of COHPs or COOPs.
Default is False for COHPs.</p></li>
<li><p><strong>filename</strong> – Name of the COHPCAR file. If it is None, the default
file name will be chosen, depending on the value of are_coops.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dftprogram</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Vasp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L434-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to deal with Lobster’s projected DOS and local projected DOS.
The beforehand quantum-chemical calculation was performed with VASP</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.completedos">
<span class="sig-name descname"><span class="pre">completedos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.completedos" title="Permalink to this definition"></a></dt>
<dd><p>LobsterCompleteDos Object</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.pdos">
<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.pdos" title="Permalink to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">List</span> <span class="pre">of</span> <span class="pre">Dict</span> <span class="pre">including</span> <span class="pre">numpy</span> <span class="pre">arrays</span> <span class="pre">with</span> <span class="pre">pdos.</span> <span class="pre">Access</span> <span class="pre">as</span> <span class="pre">pdos[atomindex]['orbitalstring']['Spin.up/Spin.down']</span></span></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.tdos">
<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdos" title="Permalink to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">Dos</span> <span class="pre">Object</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">total</span> <span class="pre">density</span> <span class="pre">of</span> <span class="pre">states</span></span></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.energies" title="Permalink to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">numpy</span> <span class="pre">array</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">energies</span> <span class="pre">at</span> <span class="pre">which</span> <span class="pre">the</span> <span class="pre">DOS</span> <span class="pre">was</span> <span class="pre">calculated</span> <span class="pre">(in</span> <span class="pre">eV,</span> <span class="pre">relative</span> <span class="pre">to</span> <span class="pre">Efermi)</span></span></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.tdensities">
<span class="sig-name descname"><span class="pre">tdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdensities" title="Permalink to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">tdensities[Spin.up]:</span> <span class="pre">numpy</span> <span class="pre">array</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">total</span> <span class="pre">density</span> <span class="pre">of</span> <span class="pre">states</span> <span class="pre">for</span> <span class="pre">the</span> <span class="pre">Spin.up</span> <span class="pre">contribution</span> <span class="pre">at</span> <span class="pre">each</span> <span class="pre">of</span> <span class="pre">the</span></span></dt>
<dt class="sig sig-object py" id="id0">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="headerlink" href="#id0" title="Permalink to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">tdensities[Spin.down]:</span> <span class="pre">numpy</span> <span class="pre">array</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">total</span> <span class="pre">density</span> <span class="pre">of</span> <span class="pre">states</span> <span class="pre">for</span> <span class="pre">the</span> <span class="pre">Spin.down</span> <span class="pre">contribution</span> <span class="pre">at</span> <span class="pre">each</span> <span class="pre">of</span> <span class="pre">the</span></span></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">energies</span></span></dt>
<dd><p>if is_spin_polarized=False:
tdensities[Spin.up]: numpy array of the total density of states</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">itdensities:</span></span></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">itdensities[Spin.up]:</span> <span class="pre">numpy</span> <span class="pre">array</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">total</span> <span class="pre">density</span> <span class="pre">of</span> <span class="pre">states</span> <span class="pre">for</span> <span class="pre">the</span> <span class="pre">Spin.up</span> <span class="pre">contribution</span> <span class="pre">at</span> <span class="pre">each</span> <span class="pre">of</span> <span class="pre">the</span></span></dt>
<dt class="sig sig-object py" id="id1">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Permalink to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">itdensities[Spin.down]:</span> <span class="pre">numpy</span> <span class="pre">array</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">total</span> <span class="pre">density</span> <span class="pre">of</span> <span class="pre">states</span> <span class="pre">for</span> <span class="pre">the</span> <span class="pre">Spin.down</span> <span class="pre">contribution</span> <span class="pre">at</span> <span class="pre">each</span> <span class="pre">of</span> <span class="pre">the</span></span></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">energies</span></span></dt>
<dd><p>if is_spin_polarized=False:
itdensities[Spin.up]: numpy array of the total density of states</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized" title="Permalink to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">Boolean.</span> <span class="pre">Tells</span> <span class="pre">if</span> <span class="pre">the</span> <span class="pre">system</span> <span class="pre">is</span> <span class="pre">spin</span> <span class="pre">polarized</span></span></dt>
<dd></dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>doscar</strong> – DOSCAR filename, typically “DOSCAR.lobster”</p></li>
<li><p><strong>structure_file</strong> – for vasp, this is typically “POSCAR”</p></li>
<li><p><strong>dftprogram</strong> – so far only “vasp” is implemented</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="id2">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.dos.html#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="pymatgen.electronic_structure.dos.LobsterCompleteDos"><span class="pre">LobsterCompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Permalink to this definition"></a></dt>
<dd><p>CompleteDos</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id3">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Permalink to this definition"></a></dt>
<dd><p>Energies</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id4">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Permalink to this definition"></a></dt>
<dd><p>Whether run is spin polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.itdensities">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">itdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.itdensities" title="Permalink to this definition"></a></dt>
<dd><p>integrated total densities as a np.ndarray</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id5">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Permalink to this definition"></a></dt>
<dd><p>Projected DOS</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id6">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Permalink to this definition"></a></dt>
<dd><p>total densities as a np.ndarray</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id7">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.dos.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Permalink to this definition"></a></dt>
<dd><p>Total DOS</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Kpointsfile</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1016-L1253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Reads in FATBAND_x_y.lobster files</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>filenames</strong> (<em>list</em><em> or </em><em>string</em>) – can be a list of file names or a path to a folder folder from which all
“FATBAND_*” files will be read</p></li>
<li><p><strong>vasprun</strong> – corresponding vasprun file</p></li>
<li><p><strong>Kpointsfile</strong> – KPOINTS file for bandstructure calculation, typically “KPOINTS”</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.get_bandstructure">
<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1241-L1253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Permalink to this definition"></a></dt>
<dd><p>Returns a LobsterBandStructureSymmLine object which can be plotted with a normal BSPlotter</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1373-L1431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to read in GROSSPOP.lobster files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – filename of the “GROSSPOP.lobster” file</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop">
<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1410-L1431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Permalink to this definition"></a></dt>
<dd><p>Get a Structure with Mulliken and Loewdin total grosspopulations as site properties
:param structure_filename: filename of POSCAR
:type structure_filename: str</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Structure Object with Mulliken and Loewdin total grosspopulations as site properties</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L235-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to read ICOHPLIST/ICOOPLIST files generated by LOBSTER.</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>are_coops</strong> – Determines if the file is a list of ICOOPs.
Defaults to False for ICOHPs.</p></li>
<li><p><strong>are_cobis</strong> – Determines if the file is a list of ICOBIs.
Defaults to False for ICOHPs.</p></li>
<li><p><strong>filename</strong> – Name of the ICOHPLIST file. If it is None, the default
file name will be chosen, depending on the value of are_coops.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.icohpcollection">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohpcollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohpcollection" title="Permalink to this definition"></a></dt>
<dd><p>IcohpCollection object</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Returns</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.icohplist">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohplist</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">Any</span><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><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohplist" title="Permalink to this definition"></a></dt>
<dd><p>icohplist compatible with older version of this class</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Returns</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'lobsterout'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L674-L1013"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to read in the lobsterout and evaluate the spilling, save the basis, save warnings, save infos</p>
<blockquote>
<div></div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – filename of lobsterout</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.get_doc">
<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L837-L876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Permalink to this definition"></a></dt>
<dd><p>Returns: LobsterDict with all the information stored in lobsterout</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1619-L1644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to read MadelungEnergies.lobster files generated by LOBSTER</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – filename of the “MadelungEnergies.lobster” file</p>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1647-L1714"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to read SitePotentials.lobster files generated by LOBSTER</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – filename for the SitePotentials file, typically “SitePotentials.lobster”</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials">
<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1698-L1714"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Permalink to this definition"></a></dt>
<dd><p>Get a Structure with Mulliken and Loewdin charges as site properties
:param structure_filename: filename of POSCAR</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Structure Object with Mulliken and Loewdin charges as site properties</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1434-L1615"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class to read in wave function files from Lobster and transfer them into an object of the type VolumetricData</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>filename</strong> – filename of wavecar file from Lobster</p></li>
<li><p><strong>structure</strong> – Structure object (e.g., created by Structure.from_file(“”))</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density">
<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1580-L1588"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Permalink to this definition"></a></dt>
<dd><p>Will return a VolumetricData object including the imaginary part of the wave function</p>
<p>Returns: VolumetricData object</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary">
<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1570-L1578"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Permalink to this definition"></a></dt>
<dd><p>Will return a VolumetricData object including the imaginary part of the wave function</p>
<p>Returns: VolumetricData object</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real">
<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1560-L1568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Permalink to this definition"></a></dt>
<dd><p>Will return a VolumetricData object including the real part of the wave function</p>
<p>Returns: VolumetricData object</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data">
<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1500-L1558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Permalink to this definition"></a></dt>
<dd><p>Will create the VolumetricData Objects</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>grid</strong> – grid on which wavefunction was calculated, e.g. [1,2,2]</p></li>
<li><p><strong>structure</strong> – Structure object</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1590-L1615"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Permalink to this definition"></a></dt>
<dd><p>Will save the wavefunction in a file format that can be read by VESTA
This will only work if the wavefunction from lobster was constructed with:
“printLCAORealSpaceWavefunction kpoint 1 coordinates 0.0 0.0 0.0 coordinates 1.0 1.0 1.0 box bandlist 1 2 3 4
5 6 ”
or similar (the whole unit cell has to be covered!)</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>filename</strong> – Filename for the output, e.g., WAVECAR.vasp</p></li>
<li><p><strong>part</strong> – which part of the wavefunction will be saved (“real” or “imaginary”)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.get_orb_from_str">
<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/lobster/outputs.py#L1717-L1748"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>orbs</strong> – list of two str, e.g. [“2p_x”, “3s”]</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>list of tw Orbital objects</p>
</dd>
</dl>
</dd></dl>
</section>
</div>
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