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<title>pymatgen.core.xcfunc module — pymatgen 2019.5.1 documentation</title>
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<div class="section" id="module-pymatgen.core.xcfunc">
<span id="pymatgen-core-xcfunc-module"></span><h1>pymatgen.core.xcfunc module<a class="headerlink" href="#module-pymatgen.core.xcfunc" title="Permalink to this headline">¶</a></h1>
<p>This module provides</p>
<dl class="class">
<dt id="pymatgen.core.xcfunc.XcFunc">
<em class="property">class </em><code class="descname">XcFunc</code><span class="sig-paren">(</span><em>xc=None</em>, <em>x=None</em>, <em>c=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/xcfunc.html#XcFunc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc" 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>This object stores information about the XC correlation functional.
Client code usually creates the object by calling the class methods:</p>
<blockquote>
<div><ul class="simple">
<li><p>from_name</p></li>
<li><p>from_type_name</p></li>
</ul>
</div></blockquote>
<p>or code-specific methods such as:</p>
<blockquote>
<div><ul class="simple">
<li><p>from_abinit_ixc</p></li>
</ul>
</div></blockquote>
<p>Ax XcFunc instance is hashable and can therefore be used as key in dictionaries.</p>
<p>The implementation is based on the libxc conventions
and is inspired to the XML specification for atomic PAW datasets documented at:</p>
<blockquote>
<div><p><a class="reference external" href="https://wiki.fysik.dtu.dk/gpaw/setups/pawxml.html">https://wiki.fysik.dtu.dk/gpaw/setups/pawxml.html</a></p>
</div></blockquote>
<p>For convenience, part of the pawxml documentation is reported here.</p>
<p>The xc_functional element defines the exchange-correlation functional used for
generating the dataset. It has the two attributes type and name.</p>
<p>The type attribute can be LDA, GGA, MGGA or HYB.
The name attribute designates the exchange-correlation functional
and can be specified in the following ways:</p>
<dl>
<dt>[1] Taking the names from the LibXC library. The correlation and exchange names</dt><dd><p>are stripped from their <a href="#id1"><span class="problematic" id="id2">XC_</span></a> part and combined with a + sign.
Here is an example for an LDA functional:</p>
<p><xc_functional type=”LDA”, name=”LDA_X+LDA_C_PW”/></p>
<p>and this is what PBE will look like:</p>
<p><xc_functional type=”GGA”, name=”GGA_X_PBE+GGA_C_PBE”/></p>
</dd>
</dl>
<p>[2] Using one of the following pre-defined aliases:</p>
<p>type name LibXC equivalent Reference
LDA PW LDA_X+LDA_C_PW LDA exchange; Perdew, Wang, PRB 45, 13244 (1992)
GGA PW91 GGA_X_PW91+GGA_C_PW91 Perdew et al PRB 46, 6671 (1992)
GGA PBE GGA_X_PBE+GGA_C_PBE Perdew, Burke, Ernzerhof, PRL 77, 3865 (1996)
GGA RPBE GGA_X_RPBE+GGA_C_PBE Hammer, Hansen, Nørskov, PRB 59, 7413 (1999)
GGA revPBE GGA_X_PBE_R+GGA_C_PBE Zhang, Yang, PRL 80, 890 (1998)
GGA PBEsol GGA_X_PBE_SOL+GGA_C_PBE_SOL Perdew et al, PRL 100, 136406 (2008)
GGA AM05 GGA_X_AM05+GGA_C_AM05 Armiento, Mattsson, PRB 72, 085108 (2005)
GGA BLYP GGA_X_B88+GGA_C_LYP Becke, PRA 38, 3098 (1988); Lee, Yang, Parr, PRB 37, 785</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xc</strong> – LibxcFunc for XC functional.</p></li>
<li><p><strong>c</strong> (<em>x</em><em>,</em>) – LibxcFunc for exchange and correlation part. Mutually exclusive with xc.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc">
<code class="descname">abinitixc_to_libxc</code><em class="property"> = {1: {'xc': <LibxcFunc.LDA_XC_TETER93: 20>}, 2: {'c': <LibxcFunc.LDA_C_PZ: 9>, 'x': <LibxcFunc.LDA_X: 1>}, 4: {'c': <LibxcFunc.LDA_C_WIGNER: 2>, 'x': <LibxcFunc.LDA_X: 1>}, 5: {'c': <LibxcFunc.LDA_C_HL: 4>, 'x': <LibxcFunc.LDA_X: 1>}, 7: {'c': <LibxcFunc.LDA_C_PW: 12>, 'x': <LibxcFunc.LDA_X: 1>}, 11: {'c': <LibxcFunc.GGA_C_PBE: 130>, 'x': <LibxcFunc.GGA_X_PBE: 101>}, 14: {'c': <LibxcFunc.GGA_C_PBE: 130>, 'x': <LibxcFunc.GGA_X_PBE_R: 102>}, 15: {'c': <LibxcFunc.GGA_C_PBE: 130>, 'x': <LibxcFunc.GGA_X_RPBE: 117>}}</em><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="classmethod">
<dt id="pymatgen.core.xcfunc.XcFunc.aliases">
<em class="property">classmethod </em><code class="descname">aliases</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/xcfunc.html#XcFunc.aliases"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.aliases" title="Permalink to this definition">¶</a></dt>
<dd><p>List of registered names.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.core.xcfunc.XcFunc.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/core/xcfunc.html#XcFunc.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Makes XcFunc obey the general json interface used in pymatgen for easier serialization.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.core.xcfunc.XcFunc.asxc">
<em class="property">classmethod </em><code class="descname">asxc</code><span class="sig-paren">(</span><em>obj</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/xcfunc.html#XcFunc.asxc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.asxc" title="Permalink to this definition">¶</a></dt>
<dd><p>Convert object into Xcfunc.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.core.xcfunc.XcFunc.defined_aliases">
<code class="descname">defined_aliases</code><em class="property"> = OrderedDict([((<LibxcFunc.LDA_X: 1>, <LibxcFunc.LDA_C_PW: 12>), type_name(type='LDA', name='PW')), ((<LibxcFunc.LDA_X: 1>, <LibxcFunc.LDA_C_PW_MOD: 13>), type_name(type='LDA', name='PW_MOD')), ((<LibxcFunc.LDA_X: 1>, <LibxcFunc.LDA_C_PZ: 9>), type_name(type='LDA', name='PZ')), ((<LibxcFunc.LDA_X: 1>, <LibxcFunc.LDA_C_WIGNER: 2>), type_name(type='LDA', name='W')), ((<LibxcFunc.LDA_X: 1>, <LibxcFunc.LDA_C_HL: 4>), type_name(type='LDA', name='HL')), ((<LibxcFunc.LDA_X: 1>, <LibxcFunc.LDA_C_GL: 5>), type_name(type='LDA', name='GL')), ((<LibxcFunc.LDA_X: 1>, <LibxcFunc.LDA_C_VWN: 7>), type_name(type='LDA', name='VWN')), ((<LibxcFunc.GGA_X_PW91: 109>, <LibxcFunc.GGA_C_PW91: 134>), type_name(type='GGA', name='PW91')), ((<LibxcFunc.GGA_X_PBE: 101>, <LibxcFunc.GGA_C_PBE: 130>), type_name(type='GGA', name='PBE')), ((<LibxcFunc.GGA_X_RPBE: 117>, <LibxcFunc.GGA_C_PBE: 130>), type_name(type='GGA', name='RPBE')), ((<LibxcFunc.GGA_X_PBE_R: 102>, <LibxcFunc.GGA_C_PBE: 130>), type_name(type='GGA', name='revPBE')), ((<LibxcFunc.GGA_X_PBE_SOL: 116>, <LibxcFunc.GGA_C_PBE_SOL: 133>), type_name(type='GGA', name='PBEsol')), ((<LibxcFunc.GGA_X_AM05: 120>, <LibxcFunc.GGA_C_AM05: 135>), type_name(type='GGA', name='AM05')), ((<LibxcFunc.GGA_X_B88: 106>, <LibxcFunc.GGA_C_LYP: 131>), type_name(type='GGA', name='BLYP'))])</em><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.defined_aliases" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="classmethod">
<dt id="pymatgen.core.xcfunc.XcFunc.from_abinit_ixc">
<em class="property">classmethod </em><code class="descname">from_abinit_ixc</code><span class="sig-paren">(</span><em>ixc</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/xcfunc.html#XcFunc.from_abinit_ixc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_abinit_ixc" title="Permalink to this definition">¶</a></dt>
<dd><p>Build the object from Abinit ixc (integer)</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.core.xcfunc.XcFunc.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/core/xcfunc.html#XcFunc.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Makes XcFunc obey the general json interface used in pymatgen for easier serialization.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.core.xcfunc.XcFunc.from_name">
<em class="property">classmethod </em><code class="descname">from_name</code><span class="sig-paren">(</span><em>name</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/xcfunc.html#XcFunc.from_name"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_name" title="Permalink to this definition">¶</a></dt>
<dd><p>Build the object from one of the registered names</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.core.xcfunc.XcFunc.from_type_name">
<em class="property">classmethod </em><code class="descname">from_type_name</code><span class="sig-paren">(</span><em>typ</em>, <em>name</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/xcfunc.html#XcFunc.from_type_name"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_type_name" title="Permalink to this definition">¶</a></dt>
<dd><p>Build the object from (type, name).</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.core.xcfunc.XcFunc.name">
<code class="descname">name</code><a class="reference internal" href="_modules/pymatgen/core/xcfunc.html#XcFunc.name"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.name" title="Permalink to this definition">¶</a></dt>
<dd><p>The name of the functional. If the functional is not found in the aliases,
the string has the form X_NAME+C_NAME</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.core.xcfunc.XcFunc.type">
<code class="descname">type</code><a class="reference internal" href="_modules/pymatgen/core/xcfunc.html#XcFunc.type"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type" title="Permalink to this definition">¶</a></dt>
<dd><p>The type of the functional.</p>
</dd></dl>
</dd></dl>
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