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-        </div> +<html><head><title>Python: module ase.atom</title></head><body bgcolor="#f0f0f8"><br> 
-      </div> +<p> 
-    </nav>+
  
-    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" > +<table summary="section" border="0" cellpadding="2" cellspacing="0" width="100%"> 
-          <i data-toggle="wy-nav-top" class="fa fa-bars"></i> +<tbody> 
-          <a href="../index.html">ASE</a> +     
-      </nav>+<tr> 
 +<td width="100%"><dl></dl> 
 + <p> 
 +<table summary="section" border="0" cellpadding="2" cellspacing="0" width="100%"> 
 +<tbody><tr bgcolor="#ffc8d8"> 
 +<td colspan="3" valign="bottom">&nbsp;<br> 
 +<font color="#000000" face="helvetica, arial"><a name="Atom">class <strong>Atom</strong></a>(<a href="__builtin__.html#object">__builtin__.object</a>)</font></td></tr> 
 +     
 +<tr bgcolor="#ffc8d8"><td rowspan="2"><tt>&nbsp;&nbsp;&nbsp;</tt></td> 
 +<td colspan="2"><tt>Class&nbsp;for&nbsp;representing&nbsp;a&nbsp;single&nbsp;atom.<br> 
 +&nbsp;<br> 
 +Parameters:<br> 
 +&nbsp;<br> 
 +symbol:&nbsp;str&nbsp;or&nbsp;int<br>&nbsp;&nbsp;&nbsp;&nbsp;Can&nbsp;be&nbsp;a&nbsp;chemical&nbsp;symbol&nbsp;(str)&nbsp;or&nbsp;an&nbsp;atomic&nbsp;number&nbsp;(int).<br> 
 +position:&nbsp;sequence&nbsp;of&nbsp;3&nbsp;floats<br> 
 +&nbsp;&nbsp;&nbsp;&nbsp;Atomi&nbsp;position.<br> 
 +tag:&nbsp;int<br> 
 +&nbsp;&nbsp;&nbsp;&nbsp;Special&nbsp;purpose&nbsp;tag.<br> 
 +momentum:&nbsp;sequence&nbsp;of&nbsp;3&nbsp;floats<br> 
 +&nbsp;&nbsp;&nbsp;&nbsp;Momentum&nbsp;for&nbsp;atom.<br> 
 +mass:&nbsp;float<br> 
 +&nbsp;&nbsp;&nbsp;&nbsp;Atomic&nbsp;mass&nbsp;in&nbsp;atomic&nbsp;units.<br> 
 +magmom:&nbsp;float&nbsp;or&nbsp;3&nbsp;floats<br> 
 +&nbsp;&nbsp;&nbsp;&nbsp;Magnetic&nbsp;moment.<br> 
 +charge:&nbsp;float<br> 
 +&nbsp;&nbsp;&nbsp;&nbsp;Atomic&nbsp;charge.<br>&nbsp;</tt></td></tr> 
 +<tr><td>&nbsp;</td> 
 +<td width="100%">Methods defined here:<br>
  
-      <div class="wy-nav-content"> 
-        <div class="rst-content"> 
-          <div class=asetop> 
-<a href=../genindex.html>index</a> 
-| <a href=../py-modindex.html>modules</a> 
-| <a href=https://gitlab.com/ase/ase>gitlab</a> 
  
-| <a href="https://gitlab.com/ase/ase/blob/master/doc/ase/atom.rst">page source</a>+<dl><dt><a name="Atom-__init__"><strong>__init__</strong></a>(self, symbol<font color="#909090">='X'</font>, position<font color="#909090">=(0, 0, 0)</font>, tag<font color="#909090">=None</font>, momentum<font color="#909090">=None</font>, mass<font color="#909090">=None</font>, magmom<font color="#909090">=None</font>, charge<font color="#909090">=None</font>, atoms<font color="#909090">=None</font>, index<font color="#909090">=None</font>)</dt></dl><dl><dt><a name="Atom-__repr__"><strong>__repr__</strong></a>(self)</dt></dl>
  
-</div> +<dl><dt><a name="Atom-cut_reference_to_atoms"><strong>cut_reference_to_atoms</strong></a>(self)</dt><dd><tt>Cut&nbsp;reference&nbsp;to&nbsp;atoms&nbsp;<a href="__builtin__.html#object">object</a>.</tt></dd></dl>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article"> +
-           <div itemprop="articleBody"> +
-              +
-  <span class="target" id="module-ase.atom"></span><section id="the-atom-object"> +
-<h1>The Atom object<a class="headerlink" href="#the-atom-object" title="Permalink to this headline">¶</a></h1> +
-<p>ASE defines a python class called <a class="reference internal" href="#ase.atom.Atom" title="ase.atom.Atom"><code class="xref py py-class docutils literal notranslate"><span class="pre">Atom</span></code></a> to setup and handle atoms +
-in electronic structure and molecular simulations. From a python +
-script, atoms can be created like this:</p> +
-<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">ase</span> <span class="kn">import</span> <span class="n">Atom</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a1</span> <span class="o">=</span> <span class="n">Atom</span><span class="p">(</span><span class="s1">&#39;Si&#39;</span><span class="p">,</span> <span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">))</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a2</span> <span class="o">=</span> <span class="n">Atom</span><span class="p">(</span><span class="s1">&#39;H&#39;</span><span class="p">,</span> <span class="p">(</span><span class="mf">1.3</span><span class="p">,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">),</span> <span class="n">mass</span><span class="o">=</span><span class="mi">2</span><span class="p">)</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a3</span> <span class="o">=</span> <span class="n">Atom</span><span class="p">(</span><span class="mi">14</span><span class="p">,</span> <span class="n">position</span><span class="o">=</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">))</span>  <span class="c1"># same as a1</span> +
-</pre></div> +
-</div> +
-<dl class="py class"> +
-<dt class="sig sig-object py" id="ase.atom.Atom"> +
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ase.atom.</span></span><span class="sig-name descname"><span class="pre">Atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">position</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">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tag</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">momentum</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">mass</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">magmom</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">charge</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">atoms</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">index</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 internal" href="../_modules/ase/atom.html#Atom"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#ase.atom.Atom" title="Permalink to this definition"></a></dt> +
-<dd><p>Class for representing a single atom.</p> +
-<p>Parameters:</p> +
-<dl class="simple"> +
-<dt>symbol: str or int</dt><dd><p>Can be a chemical symbol (str) or an atomic number (int).</p> +
-</dd> +
-<dt>position: sequence of 3 floats</dt><dd><p>Atomic position.</p> +
-</dd> +
-<dt>tag: int</dt><dd><p>Special purpose tag.</p> +
-</dd> +
-<dt>momentum: sequence of 3 floats</dt><dd><p>Momentum for atom.</p> +
-</dd> +
-<dt>mass: float</dt><dd><p>Atomic mass in atomic units.</p> +
-</dd> +
-<dt>magmom: float or 3 floats</dt><dd><p>Magnetic moment.</p> +
-</dd> +
-<dt>charge: float</dt><dd><p>Atomic charge.</p> +
-</dd> +
-</dl> +
-</dd></dl>+
  
-<p>The first argument to the constructor of an <a class="reference internal" href="#ase.atom.Atom" title="ase.atom.Atom"><code class="xref py py-class docutils literal notranslate"><span class="pre">Atom</span></code></a> object is +<dl><dt><a name="Atom-delete"><strong>delete</strong></a>(self, name)</dt><dd><tt>Delete&nbsp;attribute.</tt></dd></dl>
-the chemical symbol, and the second argument is the position in Å +
-units (see <a class="reference internal" href="units.html#module-ase.units" title="ase.units"><code class="xref py py-mod docutils literal notranslate"><span class="pre">ase.units</span></code></a>).  The position can be any numerical sequence +
-of length three.  The properties of an atom can also be set using +
-keywords like it is done in the <em>a2</em> and <em>a3</em> examples above.</p> +
-<p>More examples:</p> +
-<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="n">a</span> <span class="o">=</span> <span class="n">Atom</span><span class="p">(</span><span class="s1">&#39;O&#39;</span><span class="p">,</span> <span class="n">charge</span><span class="o">=-</span><span class="mi">2</span><span class="p">)</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">b</span> <span class="o">=</span> <span class="n">Atom</span><span class="p">(</span><span class="mi">8</span><span class="p">,</span> <span class="n">charge</span><span class="o">=-</span><span class="mi">2</span><span class="p">)</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">c</span> <span class="o">=</span> <span class="n">Atom</span><span class="p">(</span><span class="s1">&#39;H&#39;</span><span class="p">,</span> <span class="p">(</span><span class="mi">1</span><span class="p">,</span> <span class="mi">2</span><span class="p">,</span> <span class="mi">3</span><span class="p">),</span> <span class="n">magmom</span><span class="o">=</span><span class="mi">1</span><span class="p">)</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="nb">print</span><span class="p">(</span><span class="n">a</span><span class="o">.</span><span class="n">charge</span><span class="p">,</span> <span class="n">a</span><span class="o">.</span><span class="n">position</span><span class="p">)</span> +
-<span class="go">-2 [ 0.  0.  0.]</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">c</span><span class="o">.</span><span class="n">x</span> <span class="o">=</span> <span class="mf">0.0</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">c</span><span class="o">.</span><span class="n">position</span> +
-<span class="go">array([ 0.,  2.,  3.])</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">b</span><span class="o">.</span><span class="n">symbol</span> +
-<span class="go">&#39;O&#39;</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">c</span><span class="o">.</span><span class="n">tag</span> <span class="o">=</span> <span class="mi">42</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">c</span><span class="o">.</span><span class="n">number</span> +
-<span class="go">1</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">c</span><span class="o">.</span><span class="n">symbol</span> <span class="o">=</span> <span class="s1">&#39;Li&#39;</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">c</span><span class="o">.</span><span class="n">number</span> +
-<span class="go">3</span> +
-</pre></div> +
-</div> +
-<p>If the atom object belongs to an Atoms object, then assigning +
-values to the atom attributes will change the corresponding +
-arrays of the atoms object:</p> +
-<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">ase</span> <span class="kn">import</span> <span class="n">Atoms</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">OH</span> <span class="o">=</span> <span class="n">Atoms</span><span class="p">(</span><span class="s1">&#39;OH&#39;</span><span class="p">)</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">OH</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">charge</span> <span class="o">=</span> <span class="o">-</span><span class="mi">1</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">OH</span><span class="o">.</span><span class="n">get_initial_charges</span><span class="p">()</span> +
-<span class="go">array([-1.,  0.])</span> +
-</pre></div> +
-</div> +
-<p>Another example:</p> +
-<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="k">for</span> <span class="n">atom</span> <span class="ow">in</span> <span class="n">bulk</span><span class="p">:</span> +
-<span class="gp">... </span>    <span class="k">if</span> <span class="n">atom</span><span class="o">.</span><span class="n">symbol</span> <span class="o">==</span> <span class="s1">&#39;Ni&#39;</span><span class="p">:</span> +
-<span class="gp">... </span>        <span class="n">atom</span><span class="o">.</span><span class="n">magmom</span> <span class="o">=</span> <span class="mf">0.7</span>  <span class="c1"># set initial magnetic moment</span> +
-</pre></div> +
-</div> +
-<p>The different properties of an atom can be obtained and changed via +
-attributes (<code class="docutils literal notranslate"><span class="pre">position</span></code>, <code class="docutils literal notranslate"><span class="pre">number</span></code>, <code class="docutils literal notranslate"><span class="pre">tag</span></code>, <code class="docutils literal notranslate"><span class="pre">momentum</span></code>, <code class="docutils literal notranslate"><span class="pre">mass</span></code>, +
-<code class="docutils literal notranslate"><span class="pre">magmom</span></code>, <code class="docutils literal notranslate"><span class="pre">charge</span></code>, <code class="docutils literal notranslate"><span class="pre">x</span></code>, <code class="docutils literal notranslate"><span class="pre">y</span></code>, <code class="docutils literal notranslate"><span class="pre">z</span></code>):</p> +
-<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="n">a1</span><span class="o">.</span><span class="n">position</span> <span class="o">=</span> <span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a1</span><span class="o">.</span><span class="n">position</span> +
-<span class="go">[1, 0, 0]</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a1</span><span class="o">.</span><span class="n">z</span> <span class="o">=</span> <span class="mf">2.5</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a1</span><span class="o">.</span><span class="n">position</span> +
-<span class="go">[1, 0, 2.5]</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a2</span><span class="o">.</span><span class="n">magmom</span> <span class="o">=</span> <span class="mf">1.0</span> +
-</pre></div> +
-</div> +
-<p>That last line will set the initial magnetic moment that some +
-calculators use (similar to the +
-<a class="reference internal" href="atoms.html#ase.Atoms.set_initial_magnetic_moments" title="ase.Atoms.set_initial_magnetic_moments"><code class="xref py py-meth docutils literal notranslate"><span class="pre">set_initial_magnetic_moments()</span></code></a> method).</p> +
-<div class="admonition note"> +
-<p class="admonition-title">Note</p> +
-<p>The <code class="docutils literal notranslate"><span class="pre">position</span></code> and <code class="docutils literal notranslate"><span class="pre">momentum</span></code> attributes refer to mutable +
-objects, so in some cases, you may want to use +
-<code class="docutils literal notranslate"><span class="pre">a1.position.copy()</span></code> in order to avoid changing the position of +
-<code class="docutils literal notranslate"><span class="pre">a1</span></code> by accident.</p> +
-</div> +
-<section id="getting-an-atom-from-an-atoms-object"> +
-<h2>Getting an Atom from an Atoms object<a class="headerlink" href="#getting-an-atom-from-an-atoms-object" title="Permalink to this headline">¶</a></h2> +
-<p>Indexing an <a class="reference internal" href="atoms.html#ase.Atoms" title="ase.Atoms"><code class="xref py py-class docutils literal notranslate"><span class="pre">Atoms</span></code></a> object returns an <a class="reference internal" href="#ase.atom.Atom" title="ase.atom.Atom"><code class="xref py py-class docutils literal notranslate"><span class="pre">Atom</span></code></a> object +
-still remembering that it belongs to the collective <a class="reference internal" href="atoms.html#ase.Atoms" title="ase.Atoms"><code class="xref py py-class docutils literal notranslate"><span class="pre">Atoms</span></code></a>: +
-Modifying it will also change the atoms object:</p> +
-<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">ase.build</span> <span class="kn">import</span> <span class="n">molecule</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">atoms</span> <span class="o">=</span> <span class="n">molecule</span><span class="p">(</span><span class="s1">&#39;CH4&#39;</span><span class="p">)</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">atoms</span><span class="o">.</span><span class="n">get_positions</span><span class="p">()</span> +
-<span class="go">array([[ 0.      ,  0.      ,  0.      ],</span> +
-<span class="go">       [ 0.629118,  0.629118,  0.629118],</span> +
-<span class="go">       [-0.629118, -0.629118,  0.629118],</span> +
-<span class="go">       [ 0.629118, -0.629118, -0.629118],</span> +
-<span class="go">       [-0.629118,  0.629118, -0.629118]])</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a</span> <span class="o">=</span> <span class="n">atoms</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a</span> +
-<span class="go">Atom(&#39;H&#39;, [-0.62911799999999996, -0.62911799999999996, 0.62911799999999996], index=2)</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">a</span><span class="o">.</span><span class="n">x</span> <span class="o">=</span> <span class="mi">0</span> +
-<span class="gp">&gt;&gt;&gt; </span><span class="n">atoms</span><span class="o">.</span><span class="n">get_positions</span><span class="p">()</span> +
-<span class="go">array([[ 0.      ,  0.      ,  0.      ],</span> +
-<span class="go">       [ 0.629118,  0.629118,  0.629118],</span> +
-<span class="go">       [ 0.      , -0.629118,  0.629118],</span> +
-<span class="go">       [ 0.629118, -0.629118, -0.629118],</span> +
-<span class="go">       [-0.629118,  0.629118, -0.629118]])</span> +
-</pre></div> +
-</div> +
-<div class="admonition seealso"> +
-<p class="admonition-title">See also</p> +
-<dl class="simple"> +
-<dt><a class="reference internal" href="atoms.html#module-ase" title="ase"><code class="xref py py-mod docutils literal notranslate"><span class="pre">ase</span></code></a>:</dt><dd><p>More information about how to use collections of atoms.</p> +
-</dd> +
-<dt><a class="reference internal" href="calculators/calculators.html#module-ase.calculators" title="ase.calculators: Energy, force and stress calculators."><code class="xref py py-mod docutils literal notranslate"><span class="pre">ase.calculators</span></code></a>:</dt><dd><p>Information about how to calculate forces and energies of atoms.</p> +
-</dd> +
-</dl> +
-</div> +
-</section> +
-</section>+
  
 +<dl><dt><a name="Atom-get"><strong>get</strong></a>(self, name)</dt><dd><tt>Get&nbsp;attribute,&nbsp;return&nbsp;default&nbsp;if&nbsp;not&nbsp;explicitely&nbsp;set.</tt></dd></dl>
  
-           </div> +<dl><dt><a name="Atom-get_atomic_number"><strong>get_atomic_number</strong></a>(self)</dt></dl>
-          </div> +
-          <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer"> +
-        <a href="dimer.html" class="btn btn-neutral float-left" title="Dimer method" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a> +
-        <a href="transport/transport.html" class="btn btn-neutral float-right" title="Electron transport" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a> +
-    </div>+
  
-  <hr/>+<dl><dt><a name="Atom-get_charge"><strong>get_charge</strong></a>(self)</dt></dl>
  
-  <div role="contentinfo"> +<dl><dt><a name="Atom-get_initial_magnetic_moment"><strong>get_initial_magnetic_moment</strong></a>(self)</dt></dl>
-    <p>&#169; Copyright 2022, ASE-developers. +
-      <span class="lastupdated">Last updated on Tue, 23 Aug 2022 07:38:04. +
-      </span></p> +
-  </div>+
  
-  Built with <a href="https://www.sphinx-doc.org/">Sphinx</a> using a +<dl><dt><a name="Atom-get_mass"><strong>get_mass</strong></a>(self)</dt></dl>
-    <a href="https://github.com/readthedocs/sphinx_rtd_theme">theme</a> +
-    provided by <a href="https://readthedocs.org">Read the Docs</a>. +
-</html> +
-   +
  
 +<dl><dt><a name="Atom-get_momentum"><strong>get_momentum</strong></a>(self)</dt></dl>
 +
 +<dl><dt><a name="Atom-get_position"><strong>get_position</strong></a>(self)</dt></dl>
 +
 +<dl><dt><a name="Atom-get_raw"><strong>get_raw</strong></a>(self, name)</dt><dd><tt>Get&nbsp;attribute,&nbsp;return&nbsp;None&nbsp;if&nbsp;not&nbsp;explicitely&nbsp;set.</tt></dd></dl>
 +
 +<dl><dt><a name="Atom-get_symbol"><strong>get_symbol</strong></a>(self)</dt></dl>
 +
 +<dl><dt><a name="Atom-get_tag"><strong>get_tag</strong></a>(self)</dt></dl>
 +
 +<dl><dt><a name="Atom-set"><strong>set</strong></a>(self, name, value)</dt><dd><tt>Set&nbsp;attribute.</tt></dd></dl>
 +
 +<dl><dt><a name="Atom-set_atomic_number"><strong>set_atomic_number</strong></a>(self, value)</dt></dl>
 +
 +<dl><dt><a name="Atom-set_charge"><strong>set_charge</strong></a>(self, value)</dt></dl>
 +
 +<dl><dt><a name="Atom-set_initial_magnetic_moment"><strong>set_initial_magnetic_moment</strong></a>(self, value)</dt></dl>
 +
 +<dl><dt><a name="Atom-set_mass"><strong>set_mass</strong></a>(self, value)</dt></dl>
 +
 +<dl><dt><a name="Atom-set_momentum"><strong>set_momentum</strong></a>(self, value)</dt></dl>
 +
 +<dl><dt><a name="Atom-set_position"><strong>set_position</strong></a>(self, value)</dt></dl>
 +
 +<dl><dt><a name="Atom-set_symbol"><strong>set_symbol</strong></a>(self, value)</dt></dl>
 +
 +<dl><dt><a name="Atom-set_tag"><strong>set_tag</strong></a>(self, value)</dt></dl>
 +
 +<hr>
 +Data descriptors defined here:<br>
 +<dl><dt><strong>atoms</strong></dt>
 +</dl>
 +<dl><dt><strong>charge</strong></dt>
 +<dd><tt>Atomic&nbsp;charge</tt></dd>
 +</dl>
 +<dl><dt><strong>data</strong></dt>
 +</dl>
 +<dl><dt><strong>index</strong></dt>
 +</dl>
 +<dl><dt><strong>magmom</strong></dt>
 +<dd><tt>Initial&nbsp;magnetic&nbsp;moment</tt></dd>
 +</dl>
 +<dl><dt><strong>mass</strong></dt>
 +<dd><tt>Atomic&nbsp;mass</tt></dd>
 +</dl>
 +<dl><dt><strong>momentum</strong></dt>
 +<dd><tt>XYZ-momentum</tt></dd>
 +</dl>
 +<dl><dt><strong>number</strong></dt>
 +<dd><tt>Atomic&nbsp;number</tt></dd>
 +</dl>
 +<dl><dt><strong>position</strong></dt>
 +<dd><tt>XYZ-coordinates</tt></dd>
 +</dl>
 +<dl><dt><strong>symbol</strong></dt>
 +<dd><tt>Chemical&nbsp;symbol</tt></dd>
 +</dl>
 +<dl><dt><strong>tag</strong></dt>
 +<dd><tt>Integer&nbsp;tag</tt></dd>
 +</dl>
 +<dl><dt><strong>x</strong></dt>
 +<dd><tt>X-coordinate</tt></dd>
 +</dl>
 +<dl><dt><strong>y</strong></dt>
 +<dd><tt>Y-coordinate</tt></dd>
 +</dl>
 +<dl><dt><strong>z</strong></dt>
 +<dd><tt>Z-coordinat</tt></dd>
 +</dl>
 +</td></tr></tbody></table></p></td></tr></tbody></table></p><p><br>
 +</p></body></html>
abinitio/ase_atom.1661241392.txt.gz · 最終更新: 2022/08/23 16:56 by kimi
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