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<div class="section" id="module-pymatgen.electronic_structure.boltztrap2">
<span id="pymatgen-electronic-structure-boltztrap2-module"></span><h1>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#module-pymatgen.electronic_structure.boltztrap2" title="Permalink to this headline">¶</a></h1>
<p>BoltzTraP2 is a python software interpolating band structures and
computing materials properties from dft band structure using Boltzmann
semi-classical transport theory.
This module provides a pymatgen interface to BoltzTraP2.
Some of the code is written following the examples provided in BoltzTraP2</p>
<p>BoltzTraP2 has been developed by Georg Madsen, Jesús Carrete, Matthieu J. Verstraete.</p>
<p><a class="reference external" href="https://gitlab.com/sousaw/BoltzTraP2">https://gitlab.com/sousaw/BoltzTraP2</a>
<a class="reference external" href="https://www.sciencedirect.com/science/article/pii/S0010465518301632">https://www.sciencedirect.com/science/article/pii/S0010465518301632</a></p>
<p>References are:</p>
<blockquote>
<div><p>Georg K.H.Madsen, Jesús Carrete, Matthieu J.Verstraete
BoltzTraP2, a program for interpolating band structures and
calculating semi-classical transport coefficients
Computer Physics Communications 231, 140-145, 2018</p>
<p>Madsen, G. K. H., and Singh, D. J. (2006).
BoltzTraP. A code for calculating band-structure dependent quantities.
Computer Physics Communications, 175, 67-71</p>
</div></blockquote>
<p>TODO:
- DONE: spin polarized bands
- read first derivative of the eigenvalues from vasprun.xml (mommat)
- handle magnetic moments (magmom)</p>
<dl class="py class">
<dt id="pymatgen.electronic_structure.boltztrap2.BandstructureLoader">
<em class="property">class </em><code class="sig-name descname">BandstructureLoader</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">bs_obj</span></em>, <em class="sig-param"><span class="n">structure</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">nelect</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">mommat</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">magmom</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/electronic_structure/boltztrap2.py#L200-L339"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BandstructureLoader" 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>Loader for Bandstructure object</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>bs_obj</strong> – BandStructure object.</p></li>
<li><p><strong>structure</strong> – Structure object. It is needed if it is not contained in the BandStructure obj.</p></li>
<li><p><strong>nelect</strong> – Number of electrons in the calculation.</p></li>
<li><p><strong>momat</strong> – Matrix of derivatives of energy eigenvalues. Not implemented yet.</p></li>
<li><p><strong>magmom</strong> – Matrix of magnetic moments in non collinear calculations. Not implemented yet.</p></li>
</ul>
</dd>
</dl>
<p class="rubric">Example</p>
<p>vrun = Vasprun(‘vasprun.xml’)
bs = vrun.get_band_structure()
st = vrun.final_structure
ne = vrun.parameters[‘NELECT’]
data = BandstructureLoader(bs,st,ne)</p>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BandstructureLoader.bandana">
<code class="sig-name descname">bandana</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">emin</span><span class="o">=</span><span class="default_value">- inf</span></em>, <em class="sig-param"><span class="n">emax</span><span class="o">=</span><span class="default_value">inf</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L282-L306"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BandstructureLoader.bandana" title="Permalink to this definition">¶</a></dt>
<dd><p>Cut out bands outside the range (emin,emax)</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BandstructureLoader.get_lattvec">
<code class="sig-name descname">get_lattvec</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/electronic_structure/boltztrap2.py#L272-L280"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BandstructureLoader.get_lattvec" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>The lattice vectors.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BandstructureLoader.get_volume">
<code class="sig-name descname">get_volume</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/electronic_structure/boltztrap2.py#L330-L339"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BandstructureLoader.get_volume" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Volume</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BandstructureLoader.set_upper_lower_bands">
<code class="sig-name descname">set_upper_lower_bands</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">e_lower</span></em>, <em class="sig-param"><span class="n">e_upper</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L308-L328"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BandstructureLoader.set_upper_lower_bands" title="Permalink to this definition">¶</a></dt>
<dd><p>Set fake upper/lower bands, useful to set the same energy
range in the spin up/down bands when calculating the DOS</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.electronic_structure.boltztrap2.BztInterpolator">
<em class="property">class </em><code class="sig-name descname">BztInterpolator</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">data</span></em>, <em class="sig-param"><span class="n">lpfac</span><span class="o">=</span><span class="default_value">10</span></em>, <em class="sig-param"><span class="n">energy_range</span><span class="o">=</span><span class="default_value">1.5</span></em>, <em class="sig-param"><span class="n">curvature</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">save_bztInterp</span><span class="o">=</span><span class="default_value">False</span></em>, <em class="sig-param"><span class="n">load_bztInterp</span><span class="o">=</span><span class="default_value">False</span></em>, <em class="sig-param"><span class="n">save_bands</span><span class="o">=</span><span class="default_value">False</span></em>, <em class="sig-param"><span class="n">fname</span><span class="o">=</span><span class="default_value">'bztInterp.json.gz'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L447-L693"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztInterpolator" 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>Interpolate the dft band structures</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>data</strong> – A loader</p></li>
<li><p><strong>lpfac</strong> – the number of interpolation points in the real space. By
default 10 gives 10 time more points in the real space than
the number of kpoints given in reciprocal space.</p></li>
<li><p><strong>energy_range</strong> – usually the interpolation is not needed on the entire energy
range but on a specific range around the fermi level.
This energy in eV fix the range around the fermi level
(E_fermi-energy_range,E_fermi+energy_range) of
bands that will be interpolated
and taken into account to calculate the transport properties.</p></li>
<li><p><strong>curvature</strong> – boolean value to enable/disable the calculation of second
derivative related trasport properties (Hall coefficient).</p></li>
<li><p><strong>save_bztInterp</strong> – Default False. If True coefficients and equivalences are
saved in fname file.</p></li>
<li><p><strong>load_bztInterp</strong> – Default False. If True the coefficients and equivalences
are loaded from fname file, not calculated. It can be faster than
re-calculate them in some cases.</p></li>
<li><p><strong>save_bands</strong> – Default False. If True interpolated bands are also stored.
It can be slower than interpolate them. Not recommended.</p></li>
<li><p><strong>fname</strong> – File path where to store/load from the coefficients and equivalences.</p></li>
</ul>
</dd>
</dl>
<p class="rubric">Example</p>
<p>data = VasprunLoader().from_file(‘vasprun.xml’)
bztInterp = BztInterpolator(data)</p>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_band_structure">
<code class="sig-name descname">get_band_structure</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">kpaths</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">kpoints_lbls_dict</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">density</span><span class="o">=</span><span class="default_value">20</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L546-L597"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_band_structure" title="Permalink to this definition">¶</a></dt>
<dd><p>Return a BandStructureSymmLine object interpolating bands along a
High symmetry path calculated from the structure using HighSymmKpath
function. If kpaths and kpoints_lbls_dict are provided, a custom
path is interpolated.
kpaths: List of lists of following kpoints labels defining</p>
<blockquote>
<div><p>the segments of the path. E.g. [[‘L’,’M’],[‘L’,’X’]]</p>
</div></blockquote>
<dl>
<dt>kpoints_lbls_dict: Dict where keys are the kpoint labels used in kpaths</dt><dd><p>and values are their fractional coordinates.
E.g. {‘L’:np.array(0.5,0.5,0.5)},</p>
<blockquote>
<div><p>‘M’:np.array(0.5,0.,0.5),
‘X’:np.array(0.5,0.5,0.)}</p>
</div></blockquote>
</dd>
</dl>
<p>density: Number of points in each segment.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_dos">
<code class="sig-name descname">get_dos</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">partial_dos</span><span class="o">=</span><span class="default_value">False</span></em>, <em class="sig-param"><span class="n">npts_mu</span><span class="o">=</span><span class="default_value">10000</span></em>, <em class="sig-param"><span class="n">T</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">progress</span><span class="o">=</span><span class="default_value">False</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L599-L641"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_dos" title="Permalink to this definition">¶</a></dt>
<dd><p>Return a Dos object interpolating bands</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>partial_dos</strong> – if True, projections will be interpolated as well
and partial doses will be return. Projections must be available
in the loader.</p></li>
<li><p><strong>npts_mu</strong> – number of energy points of the Dos</p></li>
<li><p><strong>T</strong> – parameter used to smooth the Dos</p></li>
<li><p><strong>progress</strong> – Default False, If True a progress bar is shown when
partial dos are computed.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_partial_doses">
<code class="sig-name descname">get_partial_doses</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">tdos</span></em>, <em class="sig-param"><span class="n">eband_ud</span></em>, <em class="sig-param"><span class="n">spins</span></em>, <em class="sig-param"><span class="n">enr</span></em>, <em class="sig-param"><span class="n">npts_mu</span></em>, <em class="sig-param"><span class="n">T</span></em>, <em class="sig-param"><span class="n">progress</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L643-L693"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_partial_doses" title="Permalink to this definition">¶</a></dt>
<dd><p>Return a CompleteDos object interpolating the projections</p>
<p>tdos: total dos previously calculated
npts_mu: number of energy points of the Dos
T: parameter used to smooth the Dos
progress: Default False, If True a progress bar is shown.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztInterpolator.load">
<code class="sig-name descname">load</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">fname</span><span class="o">=</span><span class="default_value">'bztInterp.json.gz'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L515-L527"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztInterpolator.load" title="Permalink to this definition">¶</a></dt>
<dd><p>Load the coefficient, equivalences, bands from fname</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztInterpolator.save">
<code class="sig-name descname">save</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">fname</span><span class="o">=</span><span class="default_value">'bztInterp.json.gz'</span></em>, <em class="sig-param"><span class="n">bands</span><span class="o">=</span><span class="default_value">False</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L529-L544"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztInterpolator.save" title="Permalink to this definition">¶</a></dt>
<dd><p>Save the coefficient, equivalences to fname.
If bands is True, also interpolated bands are stored.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.electronic_structure.boltztrap2.BztPlotter">
<em class="property">class </em><code class="sig-name descname">BztPlotter</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">bzt_transP</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">bzt_interp</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/electronic_structure/boltztrap2.py#L1090-L1315"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztPlotter" 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>Plotter to plot transport properties, interpolated bands along some high
symmetry k-path, and DOS.</p>
<p class="rubric">Example</p>
<p>bztPlotter = BztPlotter(bztTransp,bztInterp)
fig = self.bztPlotter.plot_props(‘S’, ‘mu’, ‘temp’, temps=[300, 500])
fig.show()</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>bzt_transP</strong> – </p></li>
<li><p><strong>bzt_interp</strong> – </p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_bands">
<code class="sig-name descname">plot_bands</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/electronic_structure/boltztrap2.py#L1292-L1301"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_bands" title="Permalink to this definition">¶</a></dt>
<dd><p>Plot a band structure on symmetry line using BSPlotter()</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_dos">
<code class="sig-name descname">plot_dos</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">T</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">npoints</span><span class="o">=</span><span class="default_value">10000</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L1303-L1315"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_dos" title="Permalink to this definition">¶</a></dt>
<dd><p>Plot the total Dos using DosPlotter()</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_props">
<code class="sig-name descname">plot_props</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">prop_y</span></em>, <em class="sig-param"><span class="n">prop_x</span></em>, <em class="sig-param"><span class="n">prop_z</span><span class="o">=</span><span class="default_value">'temp'</span></em>, <em class="sig-param"><span class="n">output</span><span class="o">=</span><span class="default_value">'avg_eigs'</span></em>, <em class="sig-param"><span class="n">dop_type</span><span class="o">=</span><span class="default_value">'n'</span></em>, <em class="sig-param"><span class="n">doping</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">temps</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">xlim</span><span class="o">=</span><span class="default_value">- 2, 2</span></em>, <em class="sig-param"><span class="n">ax</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/electronic_structure/boltztrap2.py#L1109-L1290"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_props" title="Permalink to this definition">¶</a></dt>
<dd><p>Function to plot the transport properties.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>prop_y</strong> – property to plot among (“Conductivity”,”Seebeck”,”Kappa”,”Carrier_conc”,
“Hall_carrier_conc_trace”). Abbreviations are possible, like “S” for “Seebeck”</p></li>
<li><p><strong>prop_x</strong> – independent variable in the x-axis among (‘mu’,’doping’,’temp’)</p></li>
<li><p><strong>prop_z</strong> – third variable to plot multiple curves (‘doping’,’temp’)</p></li>
<li><p><strong>output</strong> – ‘avg_eigs’ to plot the average of the eigenvalues of the properties
tensors; ‘eigs’ to plot the three eigenvalues of the properties
tensors.</p></li>
<li><p><strong>dop_type</strong> – ‘n’ or ‘p’ to specify the doping type in plots that use doping
levels as prop_x or prop_z</p></li>
<li><p><strong>doping</strong> – list of doping level to plot, useful to reduce the number of curves
when prop_z=’doping’</p></li>
<li><p><strong>temps</strong> – list of temperatures to plot, useful to reduce the number of curves
when prop_z=’temp’</p></li>
<li><p><strong>xlim</strong> – chemical potential range in eV, useful when prop_x=’mu’</p></li>
<li><p><strong>ax</strong> – figure.axes where to plot. If None, a new figure is produced.</p></li>
</ul>
</dd>
</dl>
<p>Example:
bztPlotter.plot_props(‘S’,’mu’,’temp’,temps=[600,900,1200]).show()
more example are provided in the notebook
“How to use Boltztra2 interface.ipynb”.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.electronic_structure.boltztrap2.BztTransportProperties">
<em class="property">class </em><code class="sig-name descname">BztTransportProperties</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">BztInterpolator</span></em>, <em class="sig-param"><span class="n">temp_r</span><span class="o">=</span><span class="default_value">array([100, 200, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300])</span></em>, <em class="sig-param"><span class="n">doping</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">npts_mu</span><span class="o">=</span><span class="default_value">4000</span></em>, <em class="sig-param"><span class="n">CRTA</span><span class="o">=</span><span class="default_value">1e-14</span></em>, <em class="sig-param"><span class="n">margin</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">save_bztTranspProps</span><span class="o">=</span><span class="default_value">False</span></em>, <em class="sig-param"><span class="n">load_bztTranspProps</span><span class="o">=</span><span class="default_value">False</span></em>, <em class="sig-param"><span class="n">fname</span><span class="o">=</span><span class="default_value">'bztTranspProps.json.gz'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L696-L1051"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztTransportProperties" 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>Compute Seebeck, Conductivity, Electrical part of thermal conductivity
and Hall coefficient, conductivity effective mass, Power Factor tensors
w.r.t. the chemical potential and temperatures, from dft band structure via
interpolation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>BztInterpolator</strong> – a BztInterpolator previously generated</p></li>
<li><p><strong>temp_r</strong> – numpy array of temperatures at which to calculate trasport properties</p></li>
<li><p><strong>doping</strong> – doping levels at which to calculate trasport properties. If provided,
transport properties w.r.t. these doping levels are also computed. See
compute_properties_doping() method for details.</p></li>
<li><p><strong>npts_mu</strong> – number of energy points at which to calculate trasport properties</p></li>
<li><p><strong>CRTA</strong> – constant value of the relaxation time</p></li>
<li><p><strong>save_bztTranspProps</strong> – Default False. If True all computed tranport properties
will be stored in fname file.</p></li>
<li><p><strong>load_bztTranspProps</strong> – Default False. If True all computed tranport properties
will be loaded from fname file.</p></li>
<li><p><strong>fname</strong> – File path where to save/load tranport properties.</p></li>
</ul>
</dd>
</dl>
<p>Upon creation, it contains properties tensors w.r.t. the chemical potential
of size (len(temp_r),npts_mu,3,3):</p>
<blockquote>
<div><p>Conductivity_mu (S/m), Seebeck_mu (microV/K), Kappa_mu (W/(m*K)),
Power_Factor_mu (milliW/K m);
cond_Effective_mass_mu (m_e) calculated as Ref.</p>
</div></blockquote>
<dl>
<dt>Also:</dt><dd><p>Carrier_conc_mu: carrier concentration of size (len(temp_r),npts_mu)
Hall_carrier_conc_trace_mu: trace of Hall carrier concentration of size</p>
<blockquote>
<div><p>(len(temp_r),npts_mu)</p>
</div></blockquote>
<dl class="simple">
<dt>mu_r_eV: array of energies in eV and with E_fermi at 0.0</dt><dd><p>where all the properties are calculated.</p>
</dd>
</dl>
</dd>
</dl>
<p class="rubric">Example</p>
<p>bztTransp = BztTransportProperties(bztInterp,temp_r = np.arange(100,1400,100))</p>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztTransportProperties.compute_properties_doping">
<code class="sig-name descname">compute_properties_doping</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">doping</span></em>, <em class="sig-param"><span class="n">temp_r</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/electronic_structure/boltztrap2.py#L849-L960"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztTransportProperties.compute_properties_doping" title="Permalink to this definition">¶</a></dt>
<dd><p>Calculate all the properties w.r.t. the doping levels in input.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>doping</strong> – numpy array specifing the doping levels</p>
</dd>
</dl>
<p>When executed, it add the following variable at the BztTransportProperties
object:</p>
<blockquote>
<div><p>Conductivity_doping, Seebeck_doping, Kappa_doping, Power_Factor_doping,
cond_Effective_mass_doping are dictionaries with ‘n’ and ‘p’ keys and
arrays of dim (len(temp_r),len(doping),3,3) as values.
Carriers_conc_doping: carriers concentration for each doping level and T.
mu_doping_eV: the chemical potential corrispondent to each doping level.</p>
</div></blockquote>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztTransportProperties.load">
<code class="sig-name descname">load</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">fname</span><span class="o">=</span><span class="default_value">'bztTranspProps.json.gz'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L1017-L1051"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztTransportProperties.load" title="Permalink to this definition">¶</a></dt>
<dd><p>Load the tranport properties from fname file.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.BztTransportProperties.save">
<code class="sig-name descname">save</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">fname</span><span class="o">=</span><span class="default_value">'bztTranspProps.json.gz'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L981-L1015"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.BztTransportProperties.save" title="Permalink to this definition">¶</a></dt>
<dd><p>Save the tranport properties to fname file.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunBSLoader">
<em class="property">class </em><code class="sig-name descname">VasprunBSLoader</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">obj</span></em>, <em class="sig-param"><span class="n">structure</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">nelect</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/electronic_structure/boltztrap2.py#L63-L197"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunBSLoader" 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>Loader for Bandstructure and Vasprun pmg objects</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>obj</strong> – Either a pmg Vasprun or a BandStructure object.</p></li>
<li><p><strong>structure</strong> – Structure object in case is not included in the BandStructure object.</p></li>
<li><p><strong>nelect</strong> – number of electrons in case a BandStructure obj is provided.</p></li>
</ul>
</dd>
</dl>
<p class="rubric">Example</p>
<p>vrun = Vasprun(‘vasprun.xml’)
data = VasprunBSLoader(vrun)</p>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.bandana">
<code class="sig-name descname">bandana</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">emin</span><span class="o">=</span><span class="default_value">- inf</span></em>, <em class="sig-param"><span class="n">emax</span><span class="o">=</span><span class="default_value">inf</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L173-L197"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.bandana" title="Permalink to this definition">¶</a></dt>
<dd><p>Cut out bands outside the range (emin,emax)</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.from_file">
<em class="property">classmethod </em><code class="sig-name descname">from_file</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">vasprun_file</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L146-L150"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.from_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Get a vasprun.xml file and return a VasprunBSLoader</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.get_lattvec">
<code class="sig-name descname">get_lattvec</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/electronic_structure/boltztrap2.py#L152-L160"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.get_lattvec" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>The lattice vectors.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.get_volume">
<code class="sig-name descname">get_volume</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/electronic_structure/boltztrap2.py#L162-L171"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.get_volume" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Volume</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunLoader">
<em class="property">class </em><code class="sig-name descname">VasprunLoader</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">vrun_obj</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/electronic_structure/boltztrap2.py#L342-L444"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunLoader" 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>Loader for Vasprun object</p>
<p>vrun_obj: Vasprun object.</p>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunLoader.bandana">
<code class="sig-name descname">bandana</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">emin</span><span class="o">=</span><span class="default_value">- inf</span></em>, <em class="sig-param"><span class="n">emax</span><span class="o">=</span><span class="default_value">inf</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L411-L433"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunLoader.bandana" title="Permalink to this definition">¶</a></dt>
<dd><p>Cut out bands outside the range (emin,emax)</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunLoader.from_file">
<em class="property">classmethod </em><code class="sig-name descname">from_file</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">vasprun_file</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L395-L399"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunLoader.from_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Get a vasprun.xml file and return a VasprunLoader</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunLoader.get_lattvec">
<code class="sig-name descname">get_lattvec</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/electronic_structure/boltztrap2.py#L401-L409"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunLoader.get_lattvec" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Lattice vectors</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.electronic_structure.boltztrap2.VasprunLoader.get_volume">
<code class="sig-name descname">get_volume</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/electronic_structure/boltztrap2.py#L435-L444"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.VasprunLoader.get_volume" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Volume of cell</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.electronic_structure.boltztrap2.merge_up_down_doses">
<code class="sig-name descname">merge_up_down_doses</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">dos_up</span></em>, <em class="sig-param"><span class="n">dos_dn</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/electronic_structure/boltztrap2.py#L1318-L1348"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap2.merge_up_down_doses" title="Permalink to this definition">¶</a></dt>
<dd><p>Merge the up and down DOSs.
Args:
dos_up: Up DOS.
dos_dn: Down DOS
Return:
CompleteDos object</p>
</dd></dl>
</div>
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