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<div class="section" id="module-pymatgen.io.abinit.abiobjects">
<span id="pymatgen-io-abinit-abiobjects-module"></span><h1>pymatgen.io.abinit.abiobjects module<a class="headerlink" href="#module-pymatgen.io.abinit.abiobjects" title="Permalink to this headline">¶</a></h1>
<p>Low-level objects providing an abstraction for the objects involved in the calculation.</p>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.AbivarAble">
<em class="property">class </em><code class="sig-name descname">AbivarAble</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L327-L345"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble" 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>An <cite>AbivarAble</cite> object provides a method <cite>to_abivars</cite>
that returns a dictionary with the abinit variables.</p>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars">
<em class="property">abstract </em><code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L333-L335"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a dictionary with the abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.Constraints">
<em class="property">class </em><code class="sig-name descname">Constraints</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1037-L1042"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a></p>
<p>This object defines the constraints for structural relaxation</p>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Constraints.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L1040-L1042"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.Electrons">
<em class="property">class </em><code class="sig-name descname">Electrons</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">spin_mode</span><span class="o">=</span><span class="default_value">'polarized'</span></em>, <em class="sig-param"><span class="n">smearing</span><span class="o">=</span><span class="default_value">'fermi_dirac:0.1 eV'</span></em>, <em class="sig-param"><span class="n">algorithm</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">nband</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">fband</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">charge</span><span class="o">=</span><span class="default_value">0.0</span></em>, <em class="sig-param"><span class="n">comment</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/abinit/abiobjects.py#L570-L656"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>The electronic degrees of freedom</p>
<p>Constructor for Electrons object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>comment</strong> – String comment for Electrons</p></li>
<li><p><strong>charge</strong> – Total charge of the system. Default is 0.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Electrons.as_dict">
<code class="sig-name descname">as_dict</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/abinit/abiobjects.py#L615-L627"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>json friendly dict representation</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Electrons.from_dict">
<em class="property">classmethod </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L629-L639"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Build object from dictionary.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Electrons.nspden">
<em class="property">property </em><code class="sig-name descname">nspden</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspden" title="Permalink to this definition">¶</a></dt>
<dd><p>Number of independent density components.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Electrons.nspinor">
<em class="property">property </em><code class="sig-name descname">nspinor</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspinor" title="Permalink to this definition">¶</a></dt>
<dd><p>Number of independent spinor components.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Electrons.nsppol">
<em class="property">property </em><code class="sig-name descname">nsppol</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nsppol" title="Permalink to this definition">¶</a></dt>
<dd><p>Number of independent spin polarizations.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Electrons.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L641-L656"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Return dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm">
<em class="property">class </em><code class="sig-name descname">ElectronsAlgorithm</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">*</span><span class="n">args</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L524-L567"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Variables controlling the SCF/NSCF algorithm.</p>
<p>Initialize object.</p>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/util/serialization.py#L556-L559"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Convert object to dict.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict">
<em class="property">classmethod </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L561-L567"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Build object from dict.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L552-L554"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Dictionary with Abinit input variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.ExcHamiltonian">
<em class="property">class </em><code class="sig-name descname">ExcHamiltonian</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">bs_loband</span></em>, <em class="sig-param"><span class="n">nband</span></em>, <em class="sig-param"><span class="n">mbpt_sciss</span></em>, <em class="sig-param"><span class="n">coulomb_mode</span></em>, <em class="sig-param"><span class="n">ecuteps</span></em>, <em class="sig-param"><span class="n">spin_mode</span><span class="o">=</span><span class="default_value">'polarized'</span></em>, <em class="sig-param"><span class="n">mdf_epsinf</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">exc_type</span><span class="o">=</span><span class="default_value">'TDA'</span></em>, <em class="sig-param"><span class="n">algo</span><span class="o">=</span><span class="default_value">'haydock'</span></em>, <em class="sig-param"><span class="n">with_lf</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">bs_freq_mesh</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">zcut</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1587-L1739"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a></p>
<p>This object contains the parameters for the solution of the Bethe-Salpeter equation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>bs_loband</strong> – Lowest band index (Fortran convention) used in the e-h basis set.
Can be scalar or array of shape (nsppol,). Must be >= 1 and <= nband</p></li>
<li><p><strong>nband</strong> – Max band index used in the e-h basis set.</p></li>
<li><p><strong>mbpt_sciss</strong> – Scissors energy in Hartree.</p></li>
<li><p><strong>coulomb_mode</strong> – Treatment of the Coulomb term.</p></li>
<li><p><strong>ecuteps</strong> – Cutoff energy for W in Hartree.</p></li>
<li><p><strong>mdf_epsinf</strong> – Macroscopic dielectric function <span class="math notranslate nohighlight">\(\\epsilon_\\inf\)</span> used in
the model dielectric function.</p></li>
<li><p><strong>exc_type</strong> – Approximation used for the BSE Hamiltonian</p></li>
<li><p><strong>with_lf</strong> – True if local field effects are included <==> exchange term is included</p></li>
<li><p><strong>bs_freq_mesh</strong> – Frequency mesh for the macroscopic dielectric function (start, stop, step) in Ha.</p></li>
<li><p><strong>zcut</strong> – Broadening parameter in Ha.</p></li>
<li><p><strong>**kwargs</strong> – Extra keywords</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb">
<em class="property">property </em><code class="sig-name descname">inclvkb</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb" title="Permalink to this definition">¶</a></dt>
<dd><p>Treatment of the dipole matrix element (NC pseudos, default is 2)</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L1700-L1739"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a dictionary with the abinit variables.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg">
<em class="property">property </em><code class="sig-name descname">use_cg</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg" title="Permalink to this definition">¶</a></dt>
<dd><p>True if we are using the conjugate gradient method.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago">
<em class="property">property </em><code class="sig-name descname">use_direct_diago</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago" title="Permalink to this definition">¶</a></dt>
<dd><p>True if we are performing the direct diagonalization of the BSE Hamiltonian.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock">
<em class="property">property </em><code class="sig-name descname">use_haydock</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock" title="Permalink to this definition">¶</a></dt>
<dd><p>True if we are using the Haydock iterative technique.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.HilbertTransform">
<em class="property">class </em><code class="sig-name descname">HilbertTransform</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">nomegasf</span></em>, <em class="sig-param"><span class="n">domegasf</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">spmeth</span><span class="o">=</span><span class="default_value">1</span></em>, <em class="sig-param"><span class="n">nfreqre</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">freqremax</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">nfreqim</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">freqremin</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/abinit/abiobjects.py#L1281-L1331"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a></p>
<p>Parameters for the Hilbert-transform method (Screening code)
i.e. the parameters defining the frequency mesh used for the spectral function
and the frequency mesh used for the polarizability</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>nomegasf</strong> – Number of points for sampling the spectral function along the real axis.</p></li>
<li><p><strong>domegasf</strong> – Step in Ha for the linear mesh used for the spectral function.</p></li>
<li><p><strong>spmeth</strong> – Algorith for the representation of the delta function.</p></li>
<li><p><strong>nfreqre</strong> – Number of points along the real axis (linear mesh).</p></li>
<li><p><strong>freqremax</strong> – Maximum frequency for W along the real axis (in hartree).</p></li>
<li><p><strong>nfreqim</strong> – Number of point along the imaginary axis (Gauss-Legendre mesh).</p></li>
<li><p><strong>freqremin</strong> – Minimum frequency for W along the real axis (in hartree).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L1319-L1331"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a dictionary with the abinit variables</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.KSampling">
<em class="property">class </em><code class="sig-name descname">KSampling</code><span class="sig-paren">(</span><em class="sig-param">mode=<KSamplingModes.monkhorst: 1></em>, <em class="sig-param">num_kpts=0</em>, <em class="sig-param">kpts=((1</em>, <em class="sig-param">1</em>, <em class="sig-param">1)</em>, <em class="sig-param">)</em>, <em class="sig-param">kpt_shifts=(0.5</em>, <em class="sig-param">0.5</em>, <em class="sig-param">0.5)</em>, <em class="sig-param">kpts_weights=None</em>, <em class="sig-param">use_symmetries=True</em>, <em class="sig-param">use_time_reversal=True</em>, <em class="sig-param">chksymbreak=None</em>, <em class="sig-param">comment=None</em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L667-L1034"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Input variables defining the K-point sampling.</p>
<p>Highly flexible constructor for KSampling objects. The flexibility comes
at the cost of usability and in general, it is recommended that you use
the default constructor only if you know exactly what you are doing and
requires the flexibility. For most usage cases, the object be constructed
far more easily using the convenience static constructors:</p>
<blockquote>
<div><ol class="arabic simple">
<li><p>gamma_only</p></li>
<li><p>gamma_centered</p></li>
<li><p>monkhorst</p></li>
<li><p>monkhorst_automatic</p></li>
<li><p>path</p></li>
</ol>
</div></blockquote>
<p>and it is recommended that you use those.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mode</strong> – Mode for generating k-poits. Use one of the KSamplingModes enum types.</p></li>
<li><p><strong>num_kpts</strong> – Number of kpoints if mode is “automatic”
Number of division for the sampling of the smallest segment if mode is “path”.
Not used for the other modes</p></li>
<li><p><strong>kpts</strong> – Number of divisions. Even when only a single specification is
required, e.g. in the automatic scheme, the kpts should still
be specified as a 2D array. e.g., [[20]] or [[2,2,2]].</p></li>
<li><p><strong>kpt_shifts</strong> – Shifts for Kpoints.</p></li>
<li><p><strong>use_symmetries</strong> – False if spatial symmetries should not be used
to reduce the number of independent k-points.</p></li>
<li><p><strong>use_time_reversal</strong> – False if time-reversal symmetry should not be used
to reduce the number of independent k-points.</p></li>
<li><p><strong>kpts_weights</strong> – Optional weights for kpoints. For explicit kpoints.</p></li>
<li><p><strong>chksymbreak</strong> – Abinit input variable: check whether the BZ sampling preserves the symmetry of the crystal.</p></li>
<li><p><strong>comment</strong> – String comment for Kpoints</p></li>
</ul>
</dd>
</dl>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>The default behavior of the constructor is monkhorst.</p>
</div>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.as_dict">
<code class="sig-name descname">as_dict</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/abinit/abiobjects.py#L1009-L1024"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Convert object to dict.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.automatic_density">
<em class="property">classmethod </em><code class="sig-name descname">automatic_density</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">kppa</span></em>, <em class="sig-param"><span class="n">chksymbreak</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">use_symmetries</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">use_time_reversal</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">shifts</span><span class="o">=</span><span class="default_value">0.5, 0.5, 0.5</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L956-L1003"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.automatic_density" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns an automatic Kpoint object based on a structure and a kpoint
density. Uses Gamma centered meshes for hexagonal cells and Monkhorst-Pack grids otherwise.</p>
<dl class="simple">
<dt>Algorithm:</dt><dd><p>Uses a simple approach scaling the number of divisions along each
reciprocal lattice vector proportional to its length.</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Input structure</p></li>
<li><p><strong>kppa</strong> – Grid density</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.explicit_path">
<em class="property">classmethod </em><code class="sig-name descname">explicit_path</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">ndivsm</span></em>, <em class="sig-param"><span class="n">kpath_bounds</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L951-L954"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.explicit_path" title="Permalink to this definition">¶</a></dt>
<dd><p>See _path for the meaning of the variables</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.from_dict">
<em class="property">classmethod </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1026-L1034"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Build object from dict.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.gamma_centered">
<em class="property">classmethod </em><code class="sig-name descname">gamma_centered</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">kpts</span><span class="o">=</span><span class="default_value">1, 1, 1</span></em>, <em class="sig-param"><span class="n">use_symmetries</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">use_time_reversal</span><span class="o">=</span><span class="default_value">True</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L808-L831"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_centered" title="Permalink to this definition">¶</a></dt>
<dd><p>Convenient static constructor for an automatic Gamma centered Kpoint grid.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpts</strong> – Subdivisions N_1, N_2 and N_3 along reciprocal lattice vectors.</p></li>
<li><p><strong>use_symmetries</strong> – False if spatial symmetries should not be used
to reduce the number of independent k-points.</p></li>
<li><p><strong>use_time_reversal</strong> – False if time-reversal symmetry should not be used
to reduce the number of independent k-points.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling" title="pymatgen.io.abinit.abiobjects.KSampling"><code class="xref py py-class docutils literal notranslate"><span class="pre">KSampling</span></code></a> object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.gamma_only">
<em class="property">classmethod </em><code class="sig-name descname">gamma_only</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/abinit/abiobjects.py#L803-L806"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_only" title="Permalink to this definition">¶</a></dt>
<dd><p>Gamma-only sampling</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous">
<em class="property">property </em><code class="sig-name descname">is_homogeneous</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous" title="Permalink to this definition">¶</a></dt>
<dd><p>Homogeneous sampling.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.monkhorst">
<em class="property">classmethod </em><code class="sig-name descname">monkhorst</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">ngkpt</span></em>, <em class="sig-param"><span class="n">shiftk</span><span class="o">=</span><span class="default_value">0.5, 0.5, 0.5</span></em>, <em class="sig-param"><span class="n">chksymbreak</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">use_symmetries</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">use_time_reversal</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">comment</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/abinit/abiobjects.py#L833-L864"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst" title="Permalink to this definition">¶</a></dt>
<dd><p>Convenient static constructor for a Monkhorst-Pack mesh.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ngkpt</strong> – Subdivisions N_1, N_2 and N_3 along reciprocal lattice vectors.</p></li>
<li><p><strong>shiftk</strong> – Shift to be applied to the kpoints.</p></li>
<li><p><strong>use_symmetries</strong> – Use spatial symmetries to reduce the number of k-points.</p></li>
<li><p><strong>use_time_reversal</strong> – Use time-reversal symmetry to reduce the number of k-points.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling" title="pymatgen.io.abinit.abiobjects.KSampling"><code class="xref py py-class docutils literal notranslate"><span class="pre">KSampling</span></code></a> object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic">
<em class="property">classmethod </em><code class="sig-name descname">monkhorst_automatic</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">ngkpt</span></em>, <em class="sig-param"><span class="n">use_symmetries</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">use_time_reversal</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">chksymbreak</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">comment</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/abinit/abiobjects.py#L866-L902"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic" title="Permalink to this definition">¶</a></dt>
<dd><p>Convenient static constructor for an automatic Monkhorst-Pack mesh.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – <code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code> object.</p></li>
<li><p><strong>ngkpt</strong> – Subdivisions N_1, N_2 and N_3 along reciprocal lattice vectors.</p></li>
<li><p><strong>use_symmetries</strong> – Use spatial symmetries to reduce the number of k-points.</p></li>
<li><p><strong>use_time_reversal</strong> – Use time-reversal symmetry to reduce the number of k-points.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling" title="pymatgen.io.abinit.abiobjects.KSampling"><code class="xref py py-class docutils literal notranslate"><span class="pre">KSampling</span></code></a> object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.path_from_structure">
<em class="property">classmethod </em><code class="sig-name descname">path_from_structure</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">ndivsm</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/abinit/abiobjects.py#L942-L949"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.path_from_structure" title="Permalink to this definition">¶</a></dt>
<dd><p>See _path for the meaning of the variables</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.KSampling.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L1005-L1007"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.KSamplingModes">
<em class="property">class </em><code class="sig-name descname">KSamplingModes</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">value</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L659-L664"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">enum.Enum</span></code></p>
<p>Enum if the different samplings of the BZ.</p>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.KSamplingModes.automatic">
<code class="sig-name descname">automatic</code><em class="property"> = 3</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.automatic" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst">
<code class="sig-name descname">monkhorst</code><em class="property"> = 1</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.KSamplingModes.path">
<code class="sig-name descname">path</code><em class="property"> = 2</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.path" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.ModelDielectricFunction">
<em class="property">class </em><code class="sig-name descname">ModelDielectricFunction</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">mdf_epsinf</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1334-L1346"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a></p>
<p>Model dielectric function used for BSE calculation</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>mdf_epsinf</strong> – Value of epsilon_infinity.</p>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L1344-L1346"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Return dictionary with abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.PPModel">
<em class="property">class </em><code class="sig-name descname">PPModel</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">mode</span><span class="o">=</span><span class="default_value">'godby'</span></em>, <em class="sig-param"><span class="n">plasmon_freq</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/abinit/abiobjects.py#L1185-L1278"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Parameters defining the plasmon-pole technique.
The common way to instanciate a PPModel object is via the class method PPModel.as_ppmodel(string)</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mode</strong> – ppmodel type</p></li>
<li><p><strong>plasmon_freq</strong> – Plasmon frequency in Ha.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.PPModel.as_dict">
<code class="sig-name descname">as_dict</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/abinit/abiobjects.py#L1266-L1273"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Convert object to dictionary.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel">
<em class="property">classmethod </em><code class="sig-name descname">as_ppmodel</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">obj</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1191-L1215"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel" title="Permalink to this definition">¶</a></dt>
<dd><p>Constructs an instance of PPModel from obj.</p>
<dl class="simple">
<dt>Accepts obj in the form:</dt><dd><ul class="simple">
<li><p>PPmodel instance</p></li>
<li><p>string. e.g “godby:12.3 eV”, “linden”.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.PPModel.from_dict">
<em class="property">static </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1275-L1278"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Build object from dictionary.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel">
<em class="property">classmethod </em><code class="sig-name descname">get_noppmodel</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/abinit/abiobjects.py#L1261-L1264"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel" title="Permalink to this definition">¶</a></dt>
<dd><p>Calculation without plasmon-pole model.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.PPModel.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L1255-L1259"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Return dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.PPModelModes">
<em class="property">class </em><code class="sig-name descname">PPModelModes</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">value</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1175-L1182"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">enum.Enum</span></code></p>
<p>Differnt kind of plasmon-pole models.</p>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.PPModelModes.farid">
<code class="sig-name descname">farid</code><em class="property"> = 4</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.farid" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.PPModelModes.godby">
<code class="sig-name descname">godby</code><em class="property"> = 1</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.godby" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.PPModelModes.hybersten">
<code class="sig-name descname">hybersten</code><em class="property"> = 2</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.hybersten" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.PPModelModes.linden">
<code class="sig-name descname">linden</code><em class="property"> = 3</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.linden" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel">
<code class="sig-name descname">noppmodel</code><em class="property"> = 0</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod">
<em class="property">class </em><code class="sig-name descname">RelaxationMethod</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">*</span><span class="n">args</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1045-L1172"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>This object stores the variables for the (constrained) structural optimization
ionmov and optcell specify the type of relaxation.
The other variables are optional and their use depend on ionmov and optcell.
A None value indicates that we use abinit default. Default values can
be modified by passing them to the constructor.
The set of variables are constructed in to_abivars depending on ionmov and optcell.</p>
<p>Initialize object.</p>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT">
<code class="sig-name descname">IONMOV_DEFAULT</code><em class="property"> = 3</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT">
<code class="sig-name descname">OPTCELL_DEFAULT</code><em class="property"> = 2</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict">
<code class="sig-name descname">as_dict</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/abinit/abiobjects.py#L1158-L1163"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Convert object to dict.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell">
<em class="property">classmethod </em><code class="sig-name descname">atoms_and_cell</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">atoms_constraints</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/abinit/abiobjects.py#L1104-L1113"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell" title="Permalink to this definition">¶</a></dt>
<dd><p>Relax atomic positions as well as unit cell</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only">
<em class="property">classmethod </em><code class="sig-name descname">atoms_only</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">atoms_constraints</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/abinit/abiobjects.py#L1095-L1102"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only" title="Permalink to this definition">¶</a></dt>
<dd><p>Relax atomic positions, keep unit cell fixed.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict">
<em class="property">classmethod </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1165-L1172"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Build object from dictionary.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms">
<em class="property">property </em><code class="sig-name descname">move_atoms</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms" title="Permalink to this definition">¶</a></dt>
<dd><p>True if atoms must be moved.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell">
<em class="property">property </em><code class="sig-name descname">move_cell</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell" title="Permalink to this definition">¶</a></dt>
<dd><p>True if lattice parameters must be optimized.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L1125-L1156"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a dictionary with the abinit variables</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.Screening">
<em class="property">class </em><code class="sig-name descname">Screening</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">ecuteps</span></em>, <em class="sig-param"><span class="n">nband</span></em>, <em class="sig-param"><span class="n">w_type</span><span class="o">=</span><span class="default_value">'RPA'</span></em>, <em class="sig-param"><span class="n">sc_mode</span><span class="o">=</span><span class="default_value">'one_shot'</span></em>, <em class="sig-param"><span class="n">hilbert</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">ecutwfn</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">inclvkb</span><span class="o">=</span><span class="default_value">2</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1354-L1448"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a></p>
<p>This object defines the parameters used for the
computation of the screening function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ecuteps</strong> – Cutoff energy for the screening (Ha units).</p></li>
<li><p><strong>Number of bands for the Green's function</strong> (<em>nband</em>) – </p></li>
<li><p><strong>w_type</strong> – Screening type</p></li>
<li><p><strong>sc_mode</strong> – Self-consistency mode.</p></li>
<li><p><strong>hilbert</strong> – Instance of <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.HilbertTransform" title="pymatgen.io.abinit.abiobjects.HilbertTransform"><code class="xref py py-class docutils literal notranslate"><span class="pre">HilbertTransform</span></code></a> defining the parameters for the Hilber transform method.</p></li>
<li><p><strong>ecutwfn</strong> – Cutoff energy for the wavefunctions (Default: ecutwfn == ecut).</p></li>
<li><p><strong>inclvkb</strong> – Option for the treatment of the dipole matrix elements (NC pseudos).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Screening.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L1429-L1448"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a dictionary with the abinit variables</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Screening.use_hilbert">
<em class="property">property </em><code class="sig-name descname">use_hilbert</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.use_hilbert" title="Permalink to this definition">¶</a></dt>
<dd><p>True if we are using the Hilbert transform method.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.SelfEnergy">
<em class="property">class </em><code class="sig-name descname">SelfEnergy</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">se_type</span></em>, <em class="sig-param"><span class="n">sc_mode</span></em>, <em class="sig-param"><span class="n">nband</span></em>, <em class="sig-param"><span class="n">ecutsigx</span></em>, <em class="sig-param"><span class="n">screening</span></em>, <em class="sig-param"><span class="n">gw_qprange</span><span class="o">=</span><span class="default_value">1</span></em>, <em class="sig-param"><span class="n">ppmodel</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">ecuteps</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">ecutwfn</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">gwpara</span><span class="o">=</span><span class="default_value">2</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L1451-L1584"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a></p>
<p>This object defines the parameters used for the computation of the self-energy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>se_type</strong> – Type of self-energy (str)</p></li>
<li><p><strong>sc_mode</strong> – Self-consistency mode.</p></li>
<li><p><strong>nband</strong> – Number of bands for the Green’s function</p></li>
<li><p><strong>ecutsigx</strong> – Cutoff energy for the exchange part of the self-energy (Ha units).</p></li>
<li><p><strong>screening</strong> – <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Screening" title="pymatgen.io.abinit.abiobjects.Screening"><code class="xref py py-class docutils literal notranslate"><span class="pre">Screening</span></code></a> instance.</p></li>
<li><p><strong>gw_qprange</strong> – Option for the automatic selection of k-points and bands for GW corrections.
See Abinit docs for more detail. The default value makes the code computie the
QP energies for all the point in the IBZ and one band above and one band below the Fermi level.</p></li>
<li><p><strong>ppmodel</strong> – <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModel" title="pymatgen.io.abinit.abiobjects.PPModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">PPModel</span></code></a> instance with the parameters used for the plasmon-pole technique.</p></li>
<li><p><strong>ecuteps</strong> – Cutoff energy for the screening (Ha units).</p></li>
<li><p><strong>ecutwfn</strong> – Cutoff energy for the wavefunctions (Default: ecutwfn == ecut).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp">
<em class="property">property </em><code class="sig-name descname">gwcalctyp</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the value of the gwcalctyp input variable.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma">
<em class="property">property </em><code class="sig-name descname">symsigma</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma" title="Permalink to this definition">¶</a></dt>
<dd><p>1 if symmetries can be used to reduce the number of q-points.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L1560-L1584"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a dictionary with the abinit variables.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel">
<em class="property">property </em><code class="sig-name descname">use_ppmodel</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel" title="Permalink to this definition">¶</a></dt>
<dd><p>True if we are using the plasmon-pole approximation.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.Smearing">
<em class="property">class </em><code class="sig-name descname">Smearing</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">occopt</span></em>, <em class="sig-param"><span class="n">tsmear</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L423-L521"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Variables defining the smearing technique. The preferred way to instanciate
a <cite>Smearing</cite> object is via the class method Smearing.as_smearing(string)</p>
<p>Build object with occopt and tsmear</p>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Smearing.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/util/serialization.py#L513-L516"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>json friendly dict representation of Smearing</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Smearing.as_smearing">
<em class="property">classmethod </em><code class="sig-name descname">as_smearing</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">obj</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L462-L492"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_smearing" title="Permalink to this definition">¶</a></dt>
<dd><p>Constructs an instance of <cite>Smearing</cite> from obj. Accepts obj in the form:</p>
<blockquote>
<div><ul class="simple">
<li><p>Smearing instance</p></li>
<li><p>“name:tsmear” e.g. “gaussian:0.004” (Hartree units)</p></li>
<li><p>“name:tsmear units” e.g. “gaussian:0.1 eV”</p></li>
<li><p>None –> no smearing</p></li>
</ul>
</div></blockquote>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Smearing.from_dict">
<em class="property">static </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L518-L521"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Build object from dict.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Smearing.mode">
<em class="property">property </em><code class="sig-name descname">mode</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.mode" title="Permalink to this definition">¶</a></dt>
<dd><p>String with smearing technique.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Smearing.nosmearing">
<em class="property">static </em><code class="sig-name descname">nosmearing</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/abinit/abiobjects.py#L502-L505"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.nosmearing" title="Permalink to this definition">¶</a></dt>
<dd><p>Build object for calculations without smearing.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.Smearing.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L507-L511"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Return dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.io.abinit.abiobjects.SpinMode">
<em class="property">class </em><code class="sig-name descname">SpinMode</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">mode</span></em>, <em class="sig-param"><span class="n">nsppol</span></em>, <em class="sig-param"><span class="n">nspinor</span></em>, <em class="sig-param"><span class="n">nspden</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L365-L410"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinMode" title="pymatgen.io.abinit.abiobjects.SpinMode"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.SpinMode</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.abiobjects.AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Different configurations of the electron density as implemented in abinit:
One can use as_spinmode to construct the object via SpinMode.as_spinmode
(string) where string can assume the values:</p>
<blockquote>
<div><ul class="simple">
<li><p>polarized</p></li>
<li><p>unpolarized</p></li>
<li><p>afm (anti-ferromagnetic)</p></li>
<li><p>spinor (non-collinear magnetism)</p></li>
<li><p>spinor_nomag (non-collinear, no magnetism)</p></li>
</ul>
</div></blockquote>
<p>Create new instance of SpinMode(mode, nsppol, nspinor, nspden)</p>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.SpinMode.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/util/serialization.py#L402-L405"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Convert object to dict.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode">
<em class="property">classmethod </em><code class="sig-name descname">as_spinmode</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">obj</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L382-L392"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode" title="Permalink to this definition">¶</a></dt>
<dd><p>Converts obj into a <cite>SpinMode</cite> instance</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.SpinMode.from_dict">
<em class="property">classmethod </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L407-L410"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Build object from dict.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.abinit.abiobjects.SpinMode.to_abivars">
<code class="sig-name descname">to_abivars</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/abinit/abiobjects.py#L394-L400"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Dictionary with Abinit input variables.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.abinit.abiobjects.contract">
<code class="sig-name descname">contract</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">s</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L305-L324"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.contract" title="Permalink to this definition">¶</a></dt>
<dd><div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="k">assert</span> <span class="n">contract</span><span class="p">(</span><span class="s2">"1 1 1 2 2 3"</span><span class="p">)</span> <span class="o">==</span> <span class="s2">"3*1 2*2 1*3"</span>
<span class="gp">>>> </span><span class="k">assert</span> <span class="n">contract</span><span class="p">(</span><span class="s2">"1 1 3 2 3"</span><span class="p">)</span> <span class="o">==</span> <span class="s2">"2*1 1*3 1*2 1*3"</span>
</pre></div>
</div>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.abinit.abiobjects.lattice_from_abivars">
<code class="sig-name descname">lattice_from_abivars</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">cls</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="o">*</span><span class="n">args</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L27-L109"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.lattice_from_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a <cite>Lattice</cite> object from a dictionary
with the Abinit variables <cite>acell</cite> and either <cite>rprim</cite> in Bohr or <cite>angdeg</cite>
If acell is not given, the Abinit default is used i.e. [1,1,1] Bohr</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>cls</strong> – Lattice class to be instantiated. pymatgen.core.lattice.Lattice if <cite>cls</cite> is None</p>
</dd>
</dl>
<p class="rubric">Example</p>
<p>lattice_from_abivars(acell=3*[10], rprim=np.eye(3))</p>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.abinit.abiobjects.species_by_znucl">
<code class="sig-name descname">species_by_znucl</code><span class="sig-paren">(</span><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/abinit/abiobjects.py#L185-L206"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.species_by_znucl" title="Permalink to this definition">¶</a></dt>
<dd><p>Return list of unique specie found in structure <strong>ordered according to sites</strong>.</p>
<p class="rubric">Example</p>
<p>Site0: 0.5 0 0 O
Site1: 0 0 0 Si</p>
<p>produces [Specie_O, Specie_Si] and not set([Specie_O, Specie_Si]) as in <cite>types_of_specie</cite></p>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.abinit.abiobjects.structure_from_abivars">
<code class="sig-name descname">structure_from_abivars</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">cls</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="o">*</span><span class="n">args</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L112-L182"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_from_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Build a <code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code> object from a dictionary with ABINIT variables.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>cls</strong> – Structure class to be instantiated. pymatgen.core.structure.Structure if cls is None</p>
</dd>
</dl>
<p class="rubric">Example</p>
<dl>
<dt>al_structure = structure_from_abivars(</dt><dd><p>acell=3*[7.5],
rprim=[0.0, 0.5, 0.5,</p>
<blockquote>
<div><p>0.5, 0.0, 0.5,
0.5, 0.5, 0.0],</p>
</div></blockquote>
<p>typat=1,
xred=[0.0, 0.0, 0.0],
ntypat=1,
znucl=13,</p>
</dd>
</dl>
<p>)</p>
<p><cite>xred</cite> can be replaced with <cite>xcart</cite> or <cite>xangst</cite>.</p>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.abinit.abiobjects.structure_to_abivars">
<code class="sig-name descname">structure_to_abivars</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">enforce_znucl</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">enforce_typat</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/abiobjects.py#L209-L302"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_to_abivars" title="Permalink to this definition">¶</a></dt>
<dd><p>Receives a structure and returns a dictionary with ABINIT variables.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">