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<div class="section" id="module-pymatgen.io.feff.sets">
<span id="pymatgen-io-feff-sets-module"></span><h1>pymatgen.io.feff.sets module<a class="headerlink" href="#module-pymatgen.io.feff.sets" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.io.feff.sets.AbstractFeffInputSet">
<em class="property">class </em><code class="descname">AbstractFeffInputSet</code><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#AbstractFeffInputSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" 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>Abstract base class representing a set of Feff input parameters.
The idea is that using a FeffInputSet, a complete set of input files
(feffPOT, feffXANES, feffEXAFS, ATOMS, feff.inp)set_
can be generated in an automated fashion for any structure.</p>
<dl class="method">
<dt id="pymatgen.io.feff.sets.AbstractFeffInputSet.all_input">
<code class="descname">all_input</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#AbstractFeffInputSet.all_input"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.all_input" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns all input files as a dict of {filename: feffio object}</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.AbstractFeffInputSet.atoms">
<code class="descname">atoms</code><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.atoms" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns Atoms string from a structure that goes in feff.inp file.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Atoms object.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.feff.sets.AbstractFeffInputSet.header">
<code class="descname">header</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#AbstractFeffInputSet.header"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.header" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns header to be used in feff.inp file from a pymatgen structure</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.AbstractFeffInputSet.potential">
<code class="descname">potential</code><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.potential" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns POTENTIAL section used in feff.inp from a structure.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.AbstractFeffInputSet.tags">
<code class="descname">tags</code><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.tags" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns standard calculation parameters.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.feff.sets.AbstractFeffInputSet.write_input">
<code class="descname">write_input</code><span class="sig-paren">(</span><em>output_dir='.'</em>, <em>make_dir_if_not_present=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#AbstractFeffInputSet.write_input"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.write_input" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes a set of FEFF input to a directory.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>output_dir</strong> – Directory to output the FEFF input files</p></li>
<li><p><strong>make_dir_if_not_present</strong> – Set to True if you want the directory (
and the whole path) to be created if it is not present.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.feff.sets.FEFFDictSet">
<em class="property">class </em><code class="descname">FEFFDictSet</code><span class="sig-paren">(</span><em>absorbing_atom</em>, <em>structure</em>, <em>radius</em>, <em>config_dict</em>, <em>edge='K'</em>, <em>spectrum='EXAFS'</em>, <em>nkpts=1000</em>, <em>user_tag_settings=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#FEFFDictSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" title="pymatgen.io.feff.sets.AbstractFeffInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.feff.sets.AbstractFeffInputSet</span></code></a></p>
<p>Standard implementation of FeffInputSet, which can be extended by specific
implementations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>absorbing_atom</strong> (<em>str/int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius</p></li>
<li><p><strong>config_dict</strong> (<em>dict</em>) – control tag settings dict</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>spectrum</strong> (<em>str</em>) – type of spectrum to calculate, available options :
EXAFS, XANES, DANES, XMCD, ELNES, EXELFS, FPRIME, NRIXS, XES.
The default is EXAFS.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings. To delete
tags, set the key ‘_del’ in the user_tag_settings.
eg: user_tag_settings={“_del”: [“COREHOLE”, “EXCHANGE”]}</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.FEFFDictSet.atoms">
<code class="descname">atoms</code><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.atoms" title="Permalink to this definition">¶</a></dt>
<dd><p>absorber + the rest</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Atoms</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.feff.sets.FEFFDictSet.from_directory">
<em class="property">static </em><code class="descname">from_directory</code><span class="sig-paren">(</span><em>input_dir</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#FEFFDictSet.from_directory"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.from_directory" title="Permalink to this definition">¶</a></dt>
<dd><p>Read in a set of FEFF input files from a directory, which is
useful when existing FEFF input needs some adjustment.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.feff.sets.FEFFDictSet.header">
<code class="descname">header</code><span class="sig-paren">(</span><em>source=''</em>, <em>comment=''</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#FEFFDictSet.header"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.header" title="Permalink to this definition">¶</a></dt>
<dd><p>Creates header string from structure object</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>source</strong> – Source identifier used to create structure, can be defined
however user wants to organize structures, calculations, etc.
example would be Materials Project material ID number.</p></li>
<li><p><strong>comment</strong> – comment to include in header</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Header</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.FEFFDictSet.potential">
<code class="descname">potential</code><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.potential" title="Permalink to this definition">¶</a></dt>
<dd><p>FEFF potential</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Potential</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.FEFFDictSet.tags">
<code class="descname">tags</code><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.tags" title="Permalink to this definition">¶</a></dt>
<dd><p>FEFF job parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Tags</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.feff.sets.MPEELSDictSet">
<em class="property">class </em><code class="descname">MPEELSDictSet</code><span class="sig-paren">(</span><em>absorbing_atom</em>, <em>structure</em>, <em>edge</em>, <em>spectrum</em>, <em>radius</em>, <em>beam_energy</em>, <em>beam_direction</em>, <em>collection_angle</em>, <em>convergence_angle</em>, <em>config_dict</em>, <em>user_eels_settings=None</em>, <em>nkpts=1000</em>, <em>user_tag_settings=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#MPEELSDictSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.feff.sets.FEFFDictSet</span></code></a></p>
<p>FeffDictSet for ELNES spectroscopy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>absorbing_atom</strong> (<em>str/int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>spectrum</strong> (<em>str</em>) – ELNES or EXELFS</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>beam_energy</strong> (<em>float</em>) – Incident beam energy in keV</p></li>
<li><p><strong>beam_direction</strong> (<em>list</em>) – Incident beam direction. If None, the
cross section will be averaged.</p></li>
<li><p><strong>collection_angle</strong> (<em>float</em>) – Detector collection angle in mrad.</p></li>
<li><p><strong>convergence_angle</strong> (<em>float</em>) – Beam convergence angle in mrad.</p></li>
<li><p><strong>user_eels_settings</strong> (<em>dict</em>) – override default EELS config.
See MPELNESSet.yaml for supported keys.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.feff.sets.MPELNESSet">
<em class="property">class </em><code class="descname">MPELNESSet</code><span class="sig-paren">(</span><em>absorbing_atom</em>, <em>structure</em>, <em>edge='K'</em>, <em>radius=10.0</em>, <em>beam_energy=100</em>, <em>beam_direction=None</em>, <em>collection_angle=1</em>, <em>convergence_angle=1</em>, <em>user_eels_settings=None</em>, <em>nkpts=1000</em>, <em>user_tag_settings=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#MPELNESSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="pymatgen.io.feff.sets.MPEELSDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.feff.sets.MPEELSDictSet</span></code></a></p>
<p>FeffDictSet for ELNES spectroscopy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>absorbing_atom</strong> (<em>str/int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>beam_energy</strong> (<em>float</em>) – Incident beam energy in keV</p></li>
<li><p><strong>beam_direction</strong> (<em>list</em>) – Incident beam direction. If None, the
cross section will be averaged.</p></li>
<li><p><strong>collection_angle</strong> (<em>float</em>) – Detector collection angle in mrad.</p></li>
<li><p><strong>convergence_angle</strong> (<em>float</em>) – Beam convergence angle in mrad.</p></li>
<li><p><strong>user_eels_settings</strong> (<em>dict</em>) – override default EELS config.
See MPELNESSet.yaml for supported keys.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.MPELNESSet.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'ELNES': {'ANGLES': '1 1', 'BEAM_DIRECTION': '0 1 0', 'BEAM_ENERGY': '100 0 1 1', 'ENERGY': '4 0.04 0.1', 'MESH': '50 1', 'POSITION': '0.0 0.0'}, 'EXCHANGE': '0 0.0 0.0 2', 'FMS': '7.5 0', 'LDOS': '-20.0 20.0 0.1', 'PRINT': '1 0 0 0 0 0', 'S02': 0.0, 'SCF': '6.0 0 30 0.2 1'}</em><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.feff.sets.MPEXAFSSet">
<em class="property">class </em><code class="descname">MPEXAFSSet</code><span class="sig-paren">(</span><em>absorbing_atom</em>, <em>structure</em>, <em>edge='K'</em>, <em>radius=10.0</em>, <em>nkpts=1000</em>, <em>user_tag_settings=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#MPEXAFSSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.feff.sets.FEFFDictSet</span></code></a></p>
<p>FeffDictSet for EXAFS spectroscopy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>absorbing_atom</strong> (<em>str/int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.MPEXAFSSet.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'EXAFS': 20, 'PRINT': '1 0 0 0 0 0', 'RPATH': 10, 'S02': 0.0, 'SCF': '4.5 0 30 .2 1'}</em><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.feff.sets.MPEXELFSSet">
<em class="property">class </em><code class="descname">MPEXELFSSet</code><span class="sig-paren">(</span><em>absorbing_atom</em>, <em>structure</em>, <em>edge='K'</em>, <em>radius=10.0</em>, <em>beam_energy=100</em>, <em>beam_direction=None</em>, <em>collection_angle=1</em>, <em>convergence_angle=1</em>, <em>user_eels_settings=None</em>, <em>nkpts=1000</em>, <em>user_tag_settings=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#MPEXELFSSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="pymatgen.io.feff.sets.MPEELSDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.feff.sets.MPEELSDictSet</span></code></a></p>
<p>FeffDictSet for EXELFS spectroscopy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>absorbing_atom</strong> (<em>str/int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>beam_energy</strong> (<em>float</em>) – Incident beam energy in keV</p></li>
<li><p><strong>beam_direction</strong> (<em>list</em>) – Incident beam direction. If None, the
cross section will be averaged.</p></li>
<li><p><strong>collection_angle</strong> (<em>float</em>) – Detector collection angle in mrad.</p></li>
<li><p><strong>convergence_angle</strong> (<em>float</em>) – Beam convergence angle in mrad.</p></li>
<li><p><strong>user_eels_settings</strong> (<em>dict</em>) – override default EELS config.
See MPEXELFSSet.yaml for supported keys.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.MPEXELFSSet.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'EXCHANGE': '0 0.0 0.0 2', 'EXELFS': {'ANGLES': '1 1', 'BEAM_DIRECTION': '0 1 0', 'BEAM_ENERGY': '100 0 1 1', 'ENERGY': 20, 'MESH': '50 1', 'POSITION': '0.0 0.0'}, 'PRINT': '1 0 0 0 0 0', 'RPATH': 10, 'S02': 0.0, 'SCF': '5.0 0 30 0.2 1'}</em><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.feff.sets.MPXANESSet">
<em class="property">class </em><code class="descname">MPXANESSet</code><span class="sig-paren">(</span><em>absorbing_atom</em>, <em>structure</em>, <em>edge='K'</em>, <em>radius=10.0</em>, <em>nkpts=1000</em>, <em>user_tag_settings=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/feff/sets.html#MPXANESSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.feff.sets.FEFFDictSet</span></code></a></p>
<p>FeffDictSet for XANES spectroscopy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>absorbing_atom</strong> (<em>str/int</em>) – absorbing atom symbol or site index</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input</p></li>
<li><p><strong>edge</strong> (<em>str</em>) – absorption edge</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – cluster radius in Angstroms.</p></li>
<li><p><strong>nkpts</strong> (<em>int</em>) – Total number of kpoints in the brillouin zone. Used
only when feff is run in the reciprocal space mode.</p></li>
<li><p><strong>user_tag_settings</strong> (<em>dict</em>) – override default tag settings</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.feff.sets.MPXANESSet.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'EXCHANGE': '0 0.0 0.0 2', 'FMS': '7.5 0', 'LDOS': '-30. 15. .1', 'PRINT': '1 0 0 0 0 0', 'S02': 0.0, 'SCF': '4.5 0 30 .2 1', 'XANES': '3.7 .04 .1'}</em><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
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