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<title>pymatgen.phonon.dos module — pymatgen 2019.5.1 documentation</title>
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<div class="section" id="module-pymatgen.phonon.dos">
<span id="pymatgen-phonon-dos-module"></span><h1>pymatgen.phonon.dos module<a class="headerlink" href="#module-pymatgen.phonon.dos" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.phonon.dos.CompletePhononDos">
<em class="property">class </em><code class="descname">CompletePhononDos</code><span class="sig-paren">(</span><em>structure</em>, <em>total_dos</em>, <em>pdoss</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#CompletePhononDos"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.phonon.dos.PhononDos</span></code></a></p>
<p>This wrapper class defines a total dos, and also provides a list of PDos.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Structure associated with this particular DOS.</p></li>
<li><p><strong>total_dos</strong> – total Dos for structure</p></li>
<li><p><strong>pdoss</strong> – The pdoss are supplied as an {Site: Densities}</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.phonon.dos.CompletePhononDos.pdos">
<code class="descname">pdos</code><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.pdos" title="Permalink to this definition">¶</a></dt>
<dd><p>Dict of partial densities of the form {Site:Densities}</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.CompletePhononDos.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#CompletePhononDos.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Json-serializable dict representation of CompletePhononDos.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.phonon.dos.CompletePhononDos.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#CompletePhononDos.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns CompleteDos object from dict representation.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.CompletePhononDos.get_element_dos">
<code class="descname">get_element_dos</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#CompletePhononDos.get_element_dos"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_element_dos" title="Permalink to this definition">¶</a></dt>
<dd><p>Get element projected Dos.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Dos}</p>
</dd>
<dt class="field-even">Return type</dt>
<dd class="field-even"><p>dict of {Element</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.CompletePhononDos.get_site_dos">
<code class="descname">get_site_dos</code><span class="sig-paren">(</span><em>site</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#CompletePhononDos.get_site_dos"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_site_dos" title="Permalink to this definition">¶</a></dt>
<dd><p>Get the Dos for a site.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>site</strong> – Site in Structure associated with CompletePhononDos.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>PhononDos containing summed orbital densities for site.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.phonon.dos.PhononDos">
<em class="property">class </em><code class="descname">PhononDos</code><span class="sig-paren">(</span><em>frequencies</em>, <em>densities</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Basic DOS object. All other DOS objects are extended versions of this
object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>frequencies</strong> – A sequences of frequencies in THz</p></li>
<li><p><strong>densities</strong> – A list representing the density of states.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.PhononDos.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Json-serializable dict representation of PhononDos.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.PhononDos.cv">
<code class="descname">cv</code><span class="sig-paren">(</span><em>t</em>, <em>structure=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.cv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.cv" title="Permalink to this definition">¶</a></dt>
<dd><p>Constant volume specific heat C_v at temperature T obtained from the integration of the DOS.
Only positive frequencies will be used.
Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/(K*mol)</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>t</strong> – a temperature in K</p></li>
<li><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the numer of
formula units</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Constant volume specific heat C_v</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.PhononDos.entropy">
<code class="descname">entropy</code><span class="sig-paren">(</span><em>t</em>, <em>structure=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.entropy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.entropy" title="Permalink to this definition">¶</a></dt>
<dd><p>Vibrational entropy at temperature T obtained from the integration of the DOS.
Only positive frequencies will be used.
Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/(K*mol)</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>t</strong> – a temperature in K</p></li>
<li><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the numer of
formula units</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Vibrational entropy</p>
</dd>
</dl>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.phonon.dos.PhononDos.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns PhononDos object from dict representation of PhononDos.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.PhononDos.get_interpolated_value">
<code class="descname">get_interpolated_value</code><span class="sig-paren">(</span><em>frequency</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.get_interpolated_value"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_interpolated_value" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns interpolated density for a particular frequency.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>frequency</strong> – frequency to return the density for.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.PhononDos.get_smeared_densities">
<code class="descname">get_smeared_densities</code><span class="sig-paren">(</span><em>sigma</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.get_smeared_densities"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_smeared_densities" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the densities, but with a Gaussian smearing of
std dev sigma applied.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>sigma</strong> – Std dev of Gaussian smearing function.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Gaussian-smeared densities.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.PhononDos.helmholtz_free_energy">
<code class="descname">helmholtz_free_energy</code><span class="sig-paren">(</span><em>t</em>, <em>structure=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.helmholtz_free_energy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.helmholtz_free_energy" title="Permalink to this definition">¶</a></dt>
<dd><p>Phonon contribution to the Helmholtz free energy at temperature T obtained from the integration of the DOS.
Only positive frequencies will be used.
Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/mol</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>t</strong> – a temperature in K</p></li>
<li><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the numer of
formula units</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Phonon contribution to the Helmholtz free energy</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.phonon.dos.PhononDos.ind_zero_freq">
<code class="descname">ind_zero_freq</code><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.ind_zero_freq"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.ind_zero_freq" title="Permalink to this definition">¶</a></dt>
<dd><p>Index of the first point for which the freqencies are equal or greater than zero.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.PhononDos.internal_energy">
<code class="descname">internal_energy</code><span class="sig-paren">(</span><em>t</em>, <em>structure=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.internal_energy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.internal_energy" title="Permalink to this definition">¶</a></dt>
<dd><p>Phonon contribution to the internal energy at temperature T obtained from the integration of the DOS.
Only positive frequencies will be used.
Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/mol</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>t</strong> – a temperature in K</p></li>
<li><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the numer of
formula units</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Phonon contribution to the internal energy</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.phonon.dos.PhononDos.zero_point_energy">
<code class="descname">zero_point_energy</code><span class="sig-paren">(</span><em>structure=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/phonon/dos.html#PhononDos.zero_point_energy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.zero_point_energy" title="Permalink to this definition">¶</a></dt>
<dd><p>Zero point energy energy of the system. Only positive frequencies will be used.
Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/mol</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>t</strong> – a temperature in K</p></li>
<li><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the numer of
formula units</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Phonon contribution to the internal energy</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</div>
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