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<section id="module-pymatgen.electronic_structure.core">
<span id="pymatgen-electronic-structure-core-module"></span><h1>pymatgen.electronic_structure.core module<a class="headerlink" href="#module-pymatgen.electronic_structure.core" title="Permalink to this heading"></a></h1>
<p>This module provides core classes needed by all define electronic structure,
such as the Spin, Orbital, etc.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L88-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>New class in active development. Use with caution, feedback is
appreciated.</p>
<p>Class to handle magnetic moments. Defines the magnetic moment of a
site or species relative to a spin quantization axis. Designed for
use in electronic structure calculations.</p>
<ul class="simple">
<li><p>For the general case, Magmom can be specified by a vector,
e.g. m = Magmom([1.0, 1.0, 2.0]), and subscripts will work as
expected, e.g. m[0] gives 1.0</p></li>
<li><p>For collinear calculations, Magmom can assumed to be scalar-like,
e.g. m = Magmom(5.0) will work as expected, e.g. float(m) gives 5.0</p></li>
</ul>
<p>Both of these cases should be safe and shouldn’t give any surprises,
but more advanced functionality is available if required.</p>
<p>There also exist useful static methods for lists of magmoms:</p>
<ul class="simple">
<li><p>Magmom.are_collinear(magmoms) - if true, a collinear electronic
structure calculation can be safely initialized, with float(Magmom)
giving the expected scalar magnetic moment value</p></li>
<li><p>Magmom.get_consistent_set_and_saxis(magmoms) - for non-collinear
electronic structure calculations, a global, consistent spin axis
has to be used. This method returns a list of Magmoms which all
share a common spin axis, along with the global spin axis.</p></li>
</ul>
<p>All methods that take lists of magmoms will accept magmoms either as
Magmom objects or as scalars/lists and will automatically convert to
a Magmom representation internally.</p>
<p>The following methods are also particularly useful in the context of
VASP calculations:</p>
<ul class="simple">
<li><p>Magmom.get_xyz_magmom_with_001_saxis()</p></li>
<li><p>Magmom.get_00t_magmom_with_xyz_saxis()</p></li>
</ul>
<p>See VASP documentation for more information:</p>
<p><a class="reference external" href="https://cms.mpi.univie.ac.at/wiki/index.php/SAXIS">https://cms.mpi.univie.ac.at/wiki/index.php/SAXIS</a></p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>moment</strong> – magnetic moment, supplied as float or list/np.ndarray</p></li>
<li><p><strong>saxis</strong> – spin axis, supplied as list/np.ndarray, parameter will
be converted to unit vector (default is [0, 0, 1])</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Magmom object</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.are_collinear">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L360-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.are_collinear" title="Permalink to this definition"></a></dt>
<dd><p>Method checks to see if a set of magnetic moments are collinear
with each other.
:param magmoms: list of magmoms (Magmoms, scalars or vectors)
:return: bool</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_global_moment_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">global_moment</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L155-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis" title="Permalink to this definition"></a></dt>
<dd><p>Convenience method to initialize Magmom from a given global
magnetic moment, i.e. magnetic moment with saxis=(0,0,1), and
provided saxis.</p>
<p>Method is useful if you do not know the components of your
magnetic moment in frame of your desired saxis.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>global_moment</strong> – </p></li>
<li><p><strong>saxis</strong> – desired saxis</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L386-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes" title="Permalink to this definition"></a></dt>
<dd><p>Obtaining a Magmom object from a magnetic moment provided
relative to crystal axes.</p>
<p>Used for obtaining moments from magCIF file.
:param moment: list of floats specifying vector magmom
:param lattice: Lattice
:return: Magmom</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis">
<span class="sig-name descname"><span class="pre">get_00t_magmom_with_xyz_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L263-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis" title="Permalink to this definition"></a></dt>
<dd><p>For internal implementation reasons, in non-collinear calculations
VASP prefers:</p>
<p>MAGMOM = 0 0 total_magnetic_moment
SAXIS = x y z</p>
<p>to an equivalent:</p>
<p>MAGMOM = x y z
SAXIS = 0 0 1</p>
<p>This method returns a Magmom object with magnetic moment [0, 0, t],
where t is the total magnetic moment, and saxis rotated as required.</p>
<p>A consistent direction of saxis is applied such that t might be positive
or negative depending on the direction of the initial moment. This is useful
in the case of collinear structures, rather than constraining assuming
t is always positive.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Magmom</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_consistent_set_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L320-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis" title="Permalink to this definition"></a></dt>
<dd><p>Method to ensure a list of magmoms use the same spin axis.
Returns a tuple of a list of Magmoms and their global spin axis.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>magmoms</strong> – list of magmoms (Magmoms, scalars or vectors)</p></li>
<li><p><strong>saxis</strong> – can provide a specific global spin axis</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(list of Magmoms, global spin axis) tuple</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_moment">
<span class="sig-name descname"><span class="pre">get_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L212-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment" title="Permalink to this definition"></a></dt>
<dd><p>Get magnetic moment relative to a given spin quantization axis.
If no axis is provided, moment will be given relative to the
Magmom’s internal spin quantization axis, i.e. equivalent to
Magmom.moment</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>saxis</strong> – (list/numpy array) spin quantization axis</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray of length 3</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes">
<span class="sig-name descname"><span class="pre">get_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L404-L418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes" title="Permalink to this definition"></a></dt>
<dd><p>If scalar magmoms, moments will be given arbitrarily along z.
Used for writing moments to magCIF file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>lattice</strong> – Lattice</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>vector as list of floats</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_suggested_saxis">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_suggested_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L335-L358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_suggested_saxis" title="Permalink to this definition"></a></dt>
<dd><p>This method returns a suggested spin axis for a set of magmoms,
taking the largest magnetic moment as the reference. For calculations
with collinear spins, this would give a sensible saxis for a ncl
calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>magmoms</strong> – list of magmoms (Magmoms, scalars or vectors)</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray of length 3</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis">
<span class="sig-name descname"><span class="pre">get_xyz_magmom_with_001_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L254-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis" title="Permalink to this definition"></a></dt>
<dd><p>Returns a Magmom in the default setting of saxis = [0, 0, 1] and
the magnetic moment rotated as required.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Magmom</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.global_moment">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">global_moment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.global_moment" title="Permalink to this definition"></a></dt>
<dd><p>Get the magnetic moment defined in an arbitrary global reference frame.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray of length 3</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.have_consistent_saxis">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">have_consistent_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L301-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.have_consistent_saxis" title="Permalink to this definition"></a></dt>
<dd><p>This method checks that all Magmom objects in a list have a
consistent spin quantization axis. To write MAGMOM tags to a
VASP INCAR, a global SAXIS value for all magmoms has to be used.
If saxis are inconsistent, can create consistent set with:
Magmom.get_consistent_set(magmoms)</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>magmoms</strong> – list of magmoms (Magmoms, scalars or vectors)</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.projection">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.projection" title="Permalink to this definition"></a></dt>
<dd><p>Projects moment along spin quantisation axis. Useful for obtaining
collinear approximation for slightly non-collinear magmoms.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L49-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enum type for specific orbitals. The indices are basically the order in
which the orbitals are reported in VASP and has no special meaning.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dx2">
<span class="sig-name descname"><span class="pre">dx2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dx2" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dxy">
<span class="sig-name descname"><span class="pre">dxy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxy" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dxz">
<span class="sig-name descname"><span class="pre">dxz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxz" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dyz">
<span class="sig-name descname"><span class="pre">dyz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dyz" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dz2">
<span class="sig-name descname"><span class="pre">dz2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dz2" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f0">
<span class="sig-name descname"><span class="pre">f0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f0" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f1">
<span class="sig-name descname"><span class="pre">f1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f1" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f2">
<span class="sig-name descname"><span class="pre">f2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f2" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f3">
<span class="sig-name descname"><span class="pre">f3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f3" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_1">
<span class="sig-name descname"><span class="pre">f_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_1" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_2">
<span class="sig-name descname"><span class="pre">f_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_2" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_3">
<span class="sig-name descname"><span class="pre">f_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_3" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.orbital_type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orbital_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.orbital_type" title="Permalink to this definition"></a></dt>
<dd><p>Returns OrbitalType of an orbital.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.px">
<span class="sig-name descname"><span class="pre">px</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.px" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.py">
<span class="sig-name descname"><span class="pre">py</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.py" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.pz">
<span class="sig-name descname"><span class="pre">pz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.pz" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.s">
<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.s" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L33-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enum type for orbital type. Indices are basically the azimuthal quantum
number, l.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.d">
<span class="sig-name descname"><span class="pre">d</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.d" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.f">
<span class="sig-name descname"><span class="pre">f</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.f" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.p">
<span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.p" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.s">
<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.s" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../electronic_structure/core.py#L14-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enum type for Spin. Only up and down.
Usage: Spin.up, Spin.down.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin.down">
<span class="sig-name descname"><span class="pre">down</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.down" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin.up">
<span class="sig-name descname"><span class="pre">up</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.up" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
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