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<div class="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 headline">¶</a></h1>
<p>Module for reading Lobster output files. For more information
on LOBSTER see www.cohp.de.</p>
<dl class="py class">
<dt id="pymatgen.io.lobster.outputs.Bandoverlaps">
<em class="property">class </em><code class="sig-name descname">Bandoverlaps</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filename</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'bandOverlaps.lobster'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1292-L1426"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> – filename of the “bandOverlaps.lobster” file</p>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands">
<code class="sig-name descname">has_good_quality_check_occupied_bands</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">number_occ_bands_spin_up</span><span class="p">:</span> <span class="n">int</span></em>, <em class="sig-param"><span class="n">number_occ_bands_spin_down</span><span class="p">:</span> <span class="n">Optional<span class="p">[</span>int<span class="p">]</span></span> <span class="o">=</span> <span class="default_value">None</span></em>, <em class="sig-param"><span class="n">spin_polarized</span><span class="p">:</span> <span class="n">bool</span> <span class="o">=</span> <span class="default_value">False</span></em>, <em class="sig-param"><span class="n">limit_deviation</span><span class="p">:</span> <span class="n">float</span> <span class="o">=</span> <span class="default_value">0.1</span></em><span class="sig-paren">)</span> → bool<a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1375-L1426"><span class="viewcode-link">[source]</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 id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation">
<code class="sig-name descname">has_good_quality_maxDeviation</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">limit_maxDeviation</span><span class="p">:</span> <span class="n">float</span> <span class="o">=</span> <span class="default_value">0.1</span></em><span class="sig-paren">)</span> → bool<a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1361-L1373"><span class="viewcode-link">[source]</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</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 id="pymatgen.io.lobster.outputs.Charge">
<em class="property">class </em><code class="sig-name descname">Charge</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filename</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'CHARGE.lobster'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L606-L659"><span class="viewcode-link">[source]</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</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 id="pymatgen.io.lobster.outputs.Charge.get_structure_with_charges">
<code class="sig-name descname">get_structure_with_charges</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure_filename</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L645-L659"><span class="viewcode-link">[source]</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</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 id="pymatgen.io.lobster.outputs.Cohpcar">
<em class="property">class </em><code class="sig-name descname">Cohpcar</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">are_coops</span><span class="p">:</span> <span class="n">bool</span> <span class="o">=</span> <span class="default_value">False</span></em>, <em class="sig-param"><span class="n">filename</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L37-L269"><span class="viewcode-link">[source]</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</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>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 id="pymatgen.io.lobster.outputs.Doscar">
<em class="property">class </em><code class="sig-name descname">Doscar</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">doscar</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'DOSCAR.lobster'</span></em>, <em class="sig-param"><span class="n">structure_file</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'POSCAR'</span></em>, <em class="sig-param"><span class="n">dftprogram</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'Vasp'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L413-L603"><span class="viewcode-link">[source]</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 id="pymatgen.io.lobster.outputs.Doscar.completedos">
<code class="sig-name descname">completedos</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</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 id="pymatgen.io.lobster.outputs.Doscar.pdos">
<code class="sig-name descname">pdos</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.pdos" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="sig-name descname">List of Dict including numpy arrays with pdos. Access as pdos[atomindex]['orbitalstring']['Spin.up/Spin.down']</code></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.lobster.outputs.Doscar.tdos">
<code class="sig-name descname">tdos</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdos" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="sig-name descname">Dos Object of the total density of states</code></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.lobster.outputs.Doscar.energies">
<code class="sig-name descname">energies</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.energies" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="sig-name descname">numpy array of the energies at which the DOS was calculated (in eV, relative to Efermi)</code></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.lobster.outputs.Doscar.tdensities">
<code class="sig-name descname">tdensities</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdensities" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="sig-name descname">tdensities[Spin.up]: numpy array of the total density of states for the Spin.up contribution at each of the</code></dt>
<dt id="id0">
<code class="sig-name descname">energies</code><a class="headerlink" href="#id0" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="sig-name descname">tdensities[Spin.down]: numpy array of the total density of states for the Spin.down contribution at each of the</code></dt>
<dt>
<code class="sig-name descname">energies</code></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>
<code class="sig-name descname">itdensities:</code></dt>
<dt>
<code class="sig-name descname">itdensities[Spin.up]: numpy array of the total density of states for the Spin.up contribution at each of the</code></dt>
<dt id="id1">
<code class="sig-name descname">energies</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#id1" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="sig-name descname">itdensities[Spin.down]: numpy array of the total density of states for the Spin.down contribution at each of the</code></dt>
<dt>
<code class="sig-name descname">energies</code></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 id="pymatgen.io.lobster.outputs.Doscar.is_spin_polarized">
<code class="sig-name descname">is_spin_polarized</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="sig-name descname">Boolean. Tells if the system is spin polarized</code></dt>
<dd></dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters</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 method">
<dt id="id2">
<em class="property">property </em><code class="sig-name descname">completedos</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="id3">
<em class="property">property </em><code class="sig-name descname">energies</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="id4">
<em class="property">property </em><code class="sig-name descname">is_spin_polarized</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.outputs.Doscar.itdensities">
<em class="property">property </em><code class="sig-name descname">itdensities</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</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.array</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="id5">
<em class="property">property </em><code class="sig-name descname">pdos</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="id6">
<em class="property">property </em><code class="sig-name descname">tdensities</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#id6" title="Permalink to this definition">¶</a></dt>
<dd><p>total densities as a np.array</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="id7">
<em class="property">property </em><code class="sig-name descname">tdos</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.lobster.outputs.Fatband">
<em class="property">class </em><code class="sig-name descname">Fatband</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filenames</span><span class="o">=</span><span class="default_value">'.'</span></em>, <em class="sig-param"><span class="n">vasprun</span><span class="o">=</span><span class="default_value">'vasprun.xml'</span></em>, <em class="sig-param"><span class="n">Kpointsfile</span><span class="o">=</span><span class="default_value">'KPOINTS'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1026-L1289"><span class="viewcode-link">[source]</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</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 id="pymatgen.io.lobster.outputs.Fatband.get_bandstructure">
<code class="sig-name descname">get_bandstructure</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1276-L1289"><span class="viewcode-link">[source]</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 id="pymatgen.io.lobster.outputs.Grosspop">
<em class="property">class </em><code class="sig-name descname">Grosspop</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filename</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'GROSSPOP.lobster'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1429-L1488"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> – filename of the “GROSSPOP.lobster” file</p>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop">
<code class="sig-name descname">get_structure_with_total_grosspop</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure_filename</span><span class="p">:</span> <span class="n">str</span></em><span class="sig-paren">)</span> → <a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">pymatgen.core.structure.Structure</a><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1466-L1488"><span class="viewcode-link">[source]</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</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 id="pymatgen.io.lobster.outputs.Icohplist">
<em class="property">class </em><code class="sig-name descname">Icohplist</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">are_coops</span><span class="p">:</span> <span class="n">bool</span> <span class="o">=</span> <span class="default_value">False</span></em>, <em class="sig-param"><span class="n">filename</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L272-L410"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>are_coops</strong> – Determines if the file is a list of ICOHPs or ICOOPs.
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 method">
<dt id="pymatgen.io.lobster.outputs.Icohplist.icohpcollection">
<em class="property">property </em><code class="sig-name descname">icohpcollection</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p>Returns</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.outputs.Icohplist.icohplist">
<em class="property">property </em><code class="sig-name descname">icohplist</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p>Returns</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.lobster.outputs.Lobsterout">
<em class="property">class </em><code class="sig-name descname">Lobsterout</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filename</span><span class="o">=</span><span class="default_value">'lobsterout'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L662-L1023"><span class="viewcode-link">[source]</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</dt>
<dd class="field-odd"><p><strong>filename</strong> – filename of lobsterout</p>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.outputs.Lobsterout.get_doc">
<code class="sig-name descname">get_doc</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L818-L855"><span class="viewcode-link">[source]</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 id="pymatgen.io.lobster.outputs.Wavefunction">
<em class="property">class </em><code class="sig-name descname">Wavefunction</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filename</span></em>, <em class="sig-param"><span class="n">structure</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1491-L1708"><span class="viewcode-link">[source]</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</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 id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density">
<code class="sig-name descname">get_volumetricdata_density</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1669-L1678"><span class="viewcode-link">[source]</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 id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary">
<code class="sig-name descname">get_volumetricdata_imaginary</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1659-L1667"><span class="viewcode-link">[source]</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 id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real">
<code class="sig-name descname">get_volumetricdata_real</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1648-L1657"><span class="viewcode-link">[source]</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 id="pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data">
<code class="sig-name descname">set_volumetric_data</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">grid</span></em>, <em class="sig-param"><span class="n">structure</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1563-L1646"><span class="viewcode-link">[source]</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</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>
<p>Returns:</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.outputs.Wavefunction.write_file">
<code class="sig-name descname">write_file</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filename</span><span class="o">=</span><span class="default_value">'WAVECAR.vasp'</span></em>, <em class="sig-param"><span class="n">part</span><span class="o">=</span><span class="default_value">'real'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/outputs.py#L1680-L1708"><span class="viewcode-link">[source]</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</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>
<p>Returns:</p>
</dd></dl>
</dd></dl>
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