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<div class="section" id="module-pymatgen.electronic_structure.bandstructure">
<span id="pymatgen-electronic-structure-bandstructure-module"></span><h1>pymatgen.electronic_structure.bandstructure module<a class="headerlink" href="#module-pymatgen.electronic_structure.bandstructure" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure">
<em class="property">class </em><code class="descname">BandStructure</code><span class="sig-paren">(</span><em>kpoints</em>, <em>eigenvals</em>, <em>lattice</em>, <em>efermi</em>, <em>labels_dict=None</em>, <em>coords_are_cartesian=False</em>, <em>structure=None</em>, <em>projections=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure" 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>This is the most generic band structure data possible
it’s defined by a list of kpoints + energies for each of them</p>
<dl class="attribute">
<dt>
<code class="descname">kpoints:</code></dt>
<dt>
<code class="descname">the list of kpoints (as Kpoint objects) in the band structure</code></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec">
<code class="descname">lattice_rec</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec" title="Permalink to this definition">¶</a></dt>
<dd><p>the reciprocal lattice of the band structure.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.efermi">
<code class="descname">efermi</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.efermi" title="Permalink to this definition">¶</a></dt>
<dd><p>the fermi energy</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized">
<code class="descname">is_spin_polarized</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized" title="Permalink to this definition">¶</a></dt>
<dd><p>True if the band structure is spin-polarized, False otherwise</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.bands">
<code class="descname">bands</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.bands" title="Permalink to this definition">¶</a></dt>
<dd><p>The energy eigenvalues as a {spin: ndarray}. Note that the use of an
ndarray is necessary for computational as well as memory efficiency
due to the large amount of numerical data. The indices of the ndarray
are [band_index, kpoint_index].</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands">
<code class="descname">nb_bands</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands" title="Permalink to this definition">¶</a></dt>
<dd><p>returns the number of bands in the band structure</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.structure">
<code class="descname">structure</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.structure" title="Permalink to this definition">¶</a></dt>
<dd><p>returns the structure</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.projections">
<code class="descname">projections</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.projections" title="Permalink to this definition">¶</a></dt>
<dd><p>The projections as a {spin: ndarray}. Note that the use of an
ndarray is necessary for computational as well as memory efficiency
due to the large amount of numerical data. The indices of the ndarray
are [band_index, kpoint_index, orbital_index, ion_index].</p>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpoints</strong> – list of kpoint as numpy arrays, in frac_coords of the
given lattice by default</p></li>
<li><p><strong>eigenvals</strong> – dict of energies for spin up and spin down
{Spin.up:[][],Spin.down:[][]}, the first index of the array
[][] refers to the band and the second to the index of the
kpoint. The kpoints are ordered according to the order of the
kpoints array. If the band structure is not spin polarized, we
only store one data set under Spin.up</p></li>
<li><p><strong>lattice</strong> – The reciprocal lattice as a pymatgen Lattice object.
Pymatgen uses the physics convention of reciprocal lattice vectors
WITH a 2*pi coefficient</p></li>
<li><p><strong>efermi</strong> – fermi energy</p></li>
<li><p><strong>labels_dict</strong> – (dict) of {} this links a kpoint (in frac coords or
cartesian coordinates depending on the coords) to a label.</p></li>
<li><p><strong>coords_are_cartesian</strong> – Whether coordinates are cartesian.</p></li>
<li><p><strong>structure</strong> – The crystal structure (as a pymatgen Structure object)
associated with the band structure. This is needed if we
provide projections to the band structure</p></li>
<li><p><strong>projections</strong> – dict of orbital projections as {spin: ndarray}. The
indices of the ndarrayare [band_index, kpoint_index, orbital_index,
ion_index].If the band structure is not spin polarized, we only
store one data set under Spin.up.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.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/electronic_structure/bandstructure.html#BandStructure.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Json-serializable dict representation of BandStructureSymmLine.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.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/electronic_structure/bandstructure.html#BandStructure.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Create from dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>dict with all data for a band structure object.</strong> (<em>A</em>) – </p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A BandStructure object</p>
</dd>
</dl>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict">
<em class="property">classmethod </em><code class="descname">from_old_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.from_old_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – A dict with all data for a band structure symm line
object.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A BandStructureSymmLine object</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap">
<code class="descname">get_band_gap</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.get_band_gap"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns band gap data.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>“energy”: band gap energy
“direct”: A boolean telling if the gap is direct or not
“transition”: kpoint labels of the transition (e.g., “Gamma-X”)</p>
</dd>
<dt class="field-even">Return type</dt>
<dd class="field-even"><p>A dict {“energy”,”direct”,”transition”}</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm">
<code class="descname">get_cbm</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.get_cbm"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns data about the CBM.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>{“band_index”,”kpoint_index”,”kpoint”,”energy”}
- “band_index”: A dict with spin keys pointing to a list of the
indices of the band containing the VBM (please note that you
can have several bands sharing the VBM) {Spin.up:[],
Spin.down:[]}
- “kpoint_index”: The list of indices in self.kpoints for the
kpoint vbm. Please note that there can be several
kpoint_indices relating to the same kpoint (e.g., Gamma can
occur at different spots in the band structure line plot)
- “kpoint”: The kpoint (as a kpoint object)
- “energy”: The energy of the VBM
- “projections”: The projections along sites and orbitals of the
VBM if any projection data is available (else it is an empty
dictionnary). The format is similar to the projections field in
BandStructure: {spin:{‘Orbital’: [proj]}} where the array
[proj] is ordered according to the sites in structure</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap">
<code class="descname">get_direct_band_gap</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.get_direct_band_gap"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the direct band gap.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>the value of the direct band gap</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict">
<code class="descname">get_direct_band_gap_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.get_direct_band_gap_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a dictionary of information about the direct
band gap</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>a dictionary of the band gaps indexed by spin
along with their band indices and k-point index</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy">
<code class="descname">get_kpoint_degeneracy</code><span class="sig-paren">(</span><em>kpoint</em>, <em>cartesian=False</em>, <em>tol=0.01</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.get_kpoint_degeneracy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns degeneracy of a given k-point based on structure symmetry
:param kpoint: coordinate of the k-point
:type kpoint: 1x3 array
:param cartesian: kpoint is in cartesian or fractional coordinates
:type cartesian: bool
:param tol: tolerance below which coordinates are considered equal
:type tol: float</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>degeneracy or None if structure is not available</p>
</dd>
<dt class="field-even">Return type</dt>
<dd class="field-even"><p>(int or None)</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements">
<code class="descname">get_projection_on_elements</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.get_projection_on_elements"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements" title="Permalink to this definition">¶</a></dt>
<dd><p>Method returning a dictionary of projections on elements.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>[][{Element:values}],
Spin.down:[][{Element:values}]} format
if there is no projections in the band structure
returns an empty dict</p>
</dd>
<dt class="field-even">Return type</dt>
<dd class="field-even"><p>a dictionary in the {Spin.up</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals">
<code class="descname">get_projections_on_elements_and_orbitals</code><span class="sig-paren">(</span><em>el_orb_spec</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.get_projections_on_elements_and_orbitals"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals" title="Permalink to this definition">¶</a></dt>
<dd><p>Method returning a dictionary of projections on elements and specific
orbitals</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>el_orb_spec</strong> – A dictionary of Elements and Orbitals for which we want
to have projections on. It is given as: {Element:[orbitals]},
e.g., {‘Cu’:[‘d’,’s’]}</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A dictionary of projections on elements in the
{Spin.up:[][{Element:{orb:values}}],
Spin.down:[][{Element:{orb:values}}]} format
if there is no projections in the band structure returns an empty
dict.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints">
<code class="descname">get_sym_eq_kpoints</code><span class="sig-paren">(</span><em>kpoint</em>, <em>cartesian=False</em>, <em>tol=0.01</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.get_sym_eq_kpoints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a list of unique symmetrically equivalent k-points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpoint</strong> (<em>1x3 array</em>) – coordinate of the k-point</p></li>
<li><p><strong>cartesian</strong> (<em>bool</em>) – kpoint is in cartesian or fractional coordinates</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – tolerance below which coordinates are considered equal</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>if structure is not available returns None</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>([1x3 array] or None)</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm">
<code class="descname">get_vbm</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.get_vbm"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns data about the VBM.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>dict as {“band_index”,”kpoint_index”,”kpoint”,”energy”}
- “band_index”: A dict with spin keys pointing to a list of the
indices of the band containing the VBM (please note that you
can have several bands sharing the VBM) {Spin.up:[],
Spin.down:[]}
- “kpoint_index”: The list of indices in self.kpoints for the
kpoint vbm. Please note that there can be several
kpoint_indices relating to the same kpoint (e.g., Gamma can
occur at different spots in the band structure line plot)
- “kpoint”: The kpoint (as a kpoint object)
- “energy”: The energy of the VBM
- “projections”: The projections along sites and orbitals of the
VBM if any projection data is available (else it is an empty
dictionnary). The format is similar to the projections field in
BandStructure: {spin:{‘Orbital’: [proj]}} where the array
[proj] is ordered according to the sites in structure</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructure.is_metal">
<code class="descname">is_metal</code><span class="sig-paren">(</span><em>efermi_tol=0.0001</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructure.is_metal"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_metal" title="Permalink to this definition">¶</a></dt>
<dd><p>Check if the band structure indicates a metal by looking if the fermi
level crosses a band.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>True if a metal, False if not</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine">
<em class="property">class </em><code class="descname">BandStructureSymmLine</code><span class="sig-paren">(</span><em>kpoints</em>, <em>eigenvals</em>, <em>lattice</em>, <em>efermi</em>, <em>labels_dict</em>, <em>coords_are_cartesian=False</em>, <em>structure=None</em>, <em>projections=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructureSymmLine"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.electronic_structure.bandstructure.BandStructure</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 band structures along selected (symmetry) lines in the
Brillouin zone. We call the different symmetry lines (ex: Gamma to Z)
“branches”.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpoints</strong> – list of kpoint as numpy arrays, in frac_coords of the
given lattice by default</p></li>
<li><p><strong>eigenvals</strong> – dict of energies for spin up and spin down
{Spin.up:[][],Spin.down:[][]}, the first index of the array
[][] refers to the band and the second to the index of the
kpoint. The kpoints are ordered according to the order of the
kpoints array. If the band structure is not spin polarized, we
only store one data set under Spin.up.</p></li>
<li><p><strong>lattice</strong> – The reciprocal lattice.
Pymatgen uses the physics convention of reciprocal lattice vectors
WITH a 2*pi coefficient</p></li>
<li><p><strong>efermi</strong> – fermi energy</p></li>
<li><p><strong>label_dict</strong> – (dict) of {} this link a kpoint (in frac coords or
cartesian coordinates depending on the coords).</p></li>
<li><p><strong>coords_are_cartesian</strong> – Whether coordinates are cartesian.</p></li>
<li><p><strong>structure</strong> – The crystal structure (as a pymatgen Structure object)
associated with the band structure. This is needed if we
provide projections to the band structure.</p></li>
<li><p><strong>projections</strong> – dict of orbital projections as {spin: ndarray}. The
indices of the ndarrayare [band_index, kpoint_index, orbital_index,
ion_index].If the band structure is not spin polarized, we only
store one data set under Spin.up.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor">
<code class="descname">apply_scissor</code><span class="sig-paren">(</span><em>new_band_gap</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructureSymmLine.apply_scissor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor" title="Permalink to this definition">¶</a></dt>
<dd><p>Apply a scissor operator (shift of the CBM) to fit the given band gap.
If it’s a metal. We look for the band crossing the fermi level
and shift this one up. This will not work all the time for metals!</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>new_band_gap</strong> – the band gap the scissor band structure need to have.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>a BandStructureSymmLine object with the applied scissor shift</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.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/electronic_structure/bandstructure.html#BandStructureSymmLine.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Json-serializable dict representation of BandStructureSymmLine.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.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/electronic_structure/bandstructure.html#BandStructureSymmLine.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – A dict with all data for a band structure symm line
object.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A BandStructureSymmLine object</p>
</dd>
</dl>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.from_old_dict">
<em class="property">classmethod </em><code class="descname">from_old_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructureSymmLine.from_old_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.from_old_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – A dict with all data for a band structure symm line
object.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A BandStructureSymmLine object</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch">
<code class="descname">get_branch</code><span class="sig-paren">(</span><em>index</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructureSymmLine.get_branch"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns in what branch(es) is the kpoint. There can be several
branches.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>index</strong> – the kpoint index</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A list of dictionaries [{“name”,”start_index”,”end_index”,”index”}]
indicating all branches in which the k_point is. It takes into
account the fact that one kpoint (e.g., Gamma) can be in several
branches</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints">
<code class="descname">get_equivalent_kpoints</code><span class="sig-paren">(</span><em>index</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#BandStructureSymmLine.get_equivalent_kpoints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the list of kpoint indices equivalent (meaning they are the
same frac coords) to the given one.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>index</strong> – the kpoint index</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>a list of equivalent indices</p>
</dd>
</dl>
<p>TODO: now it uses the label we might want to use coordinates instead
(in case there was a mislabel)</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.electronic_structure.bandstructure.Kpoint">
<em class="property">class </em><code class="descname">Kpoint</code><span class="sig-paren">(</span><em>coords</em>, <em>lattice</em>, <em>to_unit_cell=False</em>, <em>coords_are_cartesian=False</em>, <em>label=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#Kpoint"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint" 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>Class to store kpoint objects. A kpoint is defined with a lattice and frac
or cartesian coordinates syntax similar than the site object in
pymatgen.core.structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>coords</strong> – coordinate of the kpoint as a numpy array</p></li>
<li><p><strong>lattice</strong> – A pymatgen.core.lattice.Lattice lattice object representing
the reciprocal lattice of the kpoint</p></li>
<li><p><strong>to_unit_cell</strong> – Translates fractional coordinate to the basic unit
cell, i.e., all fractional coordinates satisfy 0 <= a < 1.
Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> – Boolean indicating if the coordinates given are
in cartesian or fractional coordinates (by default fractional)</p></li>
<li><p><strong>label</strong> – the label of the kpoint if any (None by default)</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.Kpoint.a">
<code class="descname">a</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.a" title="Permalink to this definition">¶</a></dt>
<dd><p>Fractional a coordinate of the kpoint</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.Kpoint.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/electronic_structure/bandstructure.html#Kpoint.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Json-serializable dict representation of a kpoint</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.Kpoint.b">
<code class="descname">b</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.b" title="Permalink to this definition">¶</a></dt>
<dd><p>Fractional b coordinate of the kpoint</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.Kpoint.c">
<code class="descname">c</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.c" title="Permalink to this definition">¶</a></dt>
<dd><p>Fractional c coordinate of the kpoint</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords">
<code class="descname">cart_coords</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords" title="Permalink to this definition">¶</a></dt>
<dd><p>The cartesian coordinates of the kpoint as a numpy array</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords">
<code class="descname">frac_coords</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords" title="Permalink to this definition">¶</a></dt>
<dd><p>The fractional coordinates of the kpoint as a numpy array</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.Kpoint.label">
<code class="descname">label</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.label" title="Permalink to this definition">¶</a></dt>
<dd><p>The label associated with the kpoint</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.electronic_structure.bandstructure.Kpoint.lattice">
<code class="descname">lattice</code><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.lattice" title="Permalink to this definition">¶</a></dt>
<dd><p>The lattice associated with the kpoint. It’s a
pymatgen.core.lattice.Lattice object</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine">
<em class="property">class </em><code class="descname">LobsterBandStructureSymmLine</code><span class="sig-paren">(</span><em>kpoints</em>, <em>eigenvals</em>, <em>lattice</em>, <em>efermi</em>, <em>labels_dict</em>, <em>coords_are_cartesian=False</em>, <em>structure=None</em>, <em>projections=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#LobsterBandStructureSymmLine"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.electronic_structure.bandstructure.BandStructureSymmLine</span></code></a></p>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.apply_scissor">
<code class="descname">apply_scissor</code><span class="sig-paren">(</span><em>new_band_gap</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#LobsterBandStructureSymmLine.apply_scissor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.apply_scissor" title="Permalink to this definition">¶</a></dt>
<dd><p>Apply a scissor operator (shift of the CBM) to fit the given band gap.
If it’s a metal. We look for the band crossing the fermi level
and shift this one up. This will not work all the time for metals!</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>new_band_gap</strong> – the band gap the scissor band structure need to have.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>a BandStructureSymmLine object with the applied scissor shift</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.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/electronic_structure/bandstructure.html#LobsterBandStructureSymmLine.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Json-serializable dict representation of BandStructureSymmLine.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.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/electronic_structure/bandstructure.html#LobsterBandStructureSymmLine.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – A dict with all data for a band structure symm line
object.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A BandStructureSymmLine object</p>
</dd>
</dl>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict">
<em class="property">classmethod </em><code class="descname">from_old_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#LobsterBandStructureSymmLine.from_old_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – A dict with all data for a band structure symm line
object.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A BandStructureSymmLine object</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements">
<code class="descname">get_projection_on_elements</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#LobsterBandStructureSymmLine.get_projection_on_elements"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements" title="Permalink to this definition">¶</a></dt>
<dd><p>Method returning a dictionary of projections on elements.
It sums over all available orbitals for each element.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>[][{Element:values}],
Spin.down:[][{Element:values}]} format
if there is no projections in the band structure
returns an empty dict</p>
</dd>
<dt class="field-even">Return type</dt>
<dd class="field-even"><p>a dictionary in the {Spin.up</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals">
<code class="descname">get_projections_on_elements_and_orbitals</code><span class="sig-paren">(</span><em>el_orb_spec</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals" title="Permalink to this definition">¶</a></dt>
<dd><p>Method returning a dictionary of projections on elements and specific
orbitals</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>el_orb_spec</strong> – A dictionary of Elements and Orbitals for which we want
to have projections on. It is given as: {Element:[orbitals]},
e.g., {‘Si’:[‘3s’,‘3p’]} or {‘Si’:[‘3s’,‘3p_x’, ‘3p_y’, ‘3p_z’]} depending on input files</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A dictionary of projections on elements in the
{Spin.up:[][{Element:{orb:values}}],
Spin.down:[][{Element:{orb:values}}]} format
if there is no projections in the band structure returns an empty
dict.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="function">
<dt id="pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure">
<code class="descname">get_reconstructed_band_structure</code><span class="sig-paren">(</span><em>list_bs</em>, <em>efermi=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/electronic_structure/bandstructure.html#get_reconstructed_band_structure"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure" title="Permalink to this definition">¶</a></dt>
<dd><p>This method takes a list of band structures and reconstructs
one band structure object from all of them.</p>
<p>This is typically very useful when you split non self consistent
band structure runs in several independent jobs and want to merge back
the results</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>list_bs</strong> – A list of BandStructure or BandStructureSymmLine objects.</p></li>
<li><p><strong>efermi</strong> – The Fermi energy of the reconstructed band structure. If
None is assigned an average of all the Fermi energy in each
object in the list_bs is used.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A BandStructure or BandStructureSymmLine object (depending on
the type of the list_bs objects)</p>
</dd>
</dl>
</dd></dl>
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