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<div class="section" id="dimer-asd">
<span id="id1"></span><h1>Dimer ASD<a class="headerlink" href="#dimer-asd" title="Permalink to this headline">¶</a></h1>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
<p>The active space decomposition algorithm for molecular dimers allows for efficient computation of the dimer’s complete-active-space wave functions. The current algorithm works for dimer molecules whose fragments are not covalently linked. Full-CI and restricted-active-space-CI can be used to obtain the fragment state wave functions. ASD calculation starts with dimer molecule construction, see <a class="reference internal" href="#dimer-construction">Dimer Construction</a> section for more information.</p>
</div>
<div class="section" id="dimer-construction">
<h2>Dimer Construction<a class="headerlink" href="#dimer-construction" title="Permalink to this headline">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="dimer.html">Description</a></li>
<li class="toctree-l1"><a class="reference internal" href="dimer.html#keywords">Keywords</a></li>
<li class="toctree-l1"><a class="reference internal" href="dimer.html#prerequisite">Prerequisite</a></li>
</ul>
</div>
</div>
<div class="section" id="keywords">
<h2>Keywords<a class="headerlink" href="#keywords" title="Permalink to this headline">¶</a></h2>
<div class="section" id="required-keywords">
<h3>Required Keywords<a class="headerlink" href="#required-keywords" title="Permalink to this headline">¶</a></h3>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">method</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Method to compute active subspaces.</div>
<div class="line"><strong>Datatype:</strong> string</div>
<div class="line"><strong>Value:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">cas</span></code> or <code class="docutils literal notranslate"><span class="pre">fci</span></code>: use full configuration interaction method</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">ras</span></code>: use restricted active space configuration interaction method</div>
</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">fci</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> If <code class="docutils literal notranslate"><span class="pre">fci</span></code> is used, specify the implementations here.</div>
<div class="line"><strong>Recommendation:</strong> See <a class="reference internal" href="../ci/fci.html#fci"><span class="std std-ref">Full configuration interaction (FCI)</span></a> for details.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">ras</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> If <code class="docutils literal notranslate"><span class="pre">ras</span></code> is used, specify the implementations here.</div>
<div class="line"><strong>Recommendation:</strong> See <a class="reference internal" href="../ci/rasci.html#rasci"><span class="std std-ref">Restricted active space configuration interaction (RASCI)</span></a> for details.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">space</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Specify important fragment states with the following keys:</div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">charge</span></code>, <code class="docutils literal notranslate"><span class="pre">spin</span></code>, <code class="docutils literal notranslate"><span class="pre">nstate</span></code></div>
</div>
<div class="line"><strong>Recommendation:</strong> See sample input for details.</div>
</div>
</div>
</div>
<div class="section" id="optional-keywords">
<h3>Optional Keywords<a class="headerlink" href="#optional-keywords" title="Permalink to this headline">¶</a></h3>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nstates</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of target states.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default</strong> 10</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">charge</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Dimer charge.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 0</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nspin</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of dimer total spin.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 0</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nguess</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of initial guess state vectors for Davidson diagonalization.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> <span class="math notranslate nohighlight">\(10\times nstates\)</span></div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">Davidson_subspace</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Size of Davidson subspace.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 10</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">max_iter</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Maximum number of iterations for Davidson diagonalization.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 50</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">dipoles</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Whether to calculate dipole moment.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> false</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Threshold for convergence in Davidson diagonalization.</div>
<div class="line"><strong>Datatype:</strong> double</div>
<div class="line"><strong>Default:</strong> <span class="math notranslate nohighlight">\(1.0\times 10^{-7}\)</span></div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">print_thresh</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Threshold for printing out important configurations.</div>
<div class="line"><strong>Datatype:</strong> double</div>
<div class="line"><strong>Default:</strong> 0.01</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">store</span> <span class="pre">matrix</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Whether the Hamiltonian matrix is stored.</div>
<div class="line"><strong>Datatye:</strong> bool</div>
<div class="line"><strong>Default:</strong> false</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">print_info</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Whether print out information (e.g. reduced density matrix and energy).</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> false</div>
</div>
</div>
</div>
</div>
<div class="section" id="example">
<h2>Example<a class="headerlink" href="#example" title="Permalink to this headline">¶</a></h2>
<p>Here is a sample calculation of a benzene dimer molecule.</p>
<div class="align-center figure">
<a class="reference internal image-reference" href="../_images/benzene_dimer.png"><img alt="alternate text" src="../_images/benzene_dimer.png" style="width: 100px;" /></a>
</div>
<div class="section" id="sample-input">
<h3>Sample input<a class="headerlink" href="#sample-input" title="Permalink to this headline">¶</a></h3>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span><span class="p">{</span> <span class="s2">"bagel"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"molecule"</span><span class="p">,</span>
<span class="s2">"basis"</span> <span class="o">:</span> <span class="s2">"svp"</span><span class="p">,</span>
<span class="s2">"df_basis"</span> <span class="o">:</span> <span class="s2">"svp-jkfit"</span><span class="p">,</span>
<span class="s2">"angstrom"</span> <span class="o">:</span> <span class="kc">false</span><span class="p">,</span>
<span class="s2">"cartesian"</span> <span class="o">:</span> <span class="kc">false</span><span class="p">,</span>
<span class="s2">"geometry"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">2.64112304663</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">2.28770766388</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">1.32067631141</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">2.28770047235</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="o">-</span><span class="mf">1.32071294538</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="o">-</span><span class="mf">2.64114665444</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">2.28770047235</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="o">-</span><span class="mf">1.32071294538</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">2.28770766388</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">1.32067631141</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">4.07221260176</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">2.35164689765</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">4.07221517814</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="o">-</span><span class="mf">2.35163163881</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="o">-</span><span class="mf">4.70191324441</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">4.07221517814</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="o">-</span><span class="mf">2.35163163881</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">4.07221260176</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">2.35164689765</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span><span class="s2">"atom"</span> <span class="o">:</span><span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">4.70197960246</span><span class="p">]</span> <span class="p">}</span>
<span class="p">]</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"hf"</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"dimerize"</span><span class="p">,</span>
<span class="s2">"angstrom"</span> <span class="o">:</span> <span class="kc">true</span><span class="p">,</span>
<span class="s2">"translate"</span> <span class="o">:</span> <span class="p">[</span><span class="mf">0.0</span><span class="p">,</span> <span class="mf">4.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">],</span>
<span class="s2">"dimer_active"</span> <span class="o">:</span> <span class="p">[</span><span class="mi">17</span><span class="p">,</span> <span class="mi">20</span><span class="p">,</span> <span class="mi">21</span><span class="p">,</span> <span class="mi">22</span><span class="p">,</span> <span class="mi">23</span><span class="p">,</span> <span class="mi">24</span><span class="p">],</span>
<span class="s2">"hf"</span> <span class="o">:</span> <span class="p">{</span>
<span class="s2">"thresh"</span> <span class="o">:</span> <span class="mf">1.0e-12</span>
<span class="p">},</span>
<span class="s2">"localization"</span> <span class="o">:</span> <span class="p">{</span>
<span class="s2">"max_iter"</span> <span class="o">:</span> <span class="mi">50</span><span class="p">,</span>
<span class="s2">"thresh"</span> <span class="o">:</span> <span class="mf">1.0e-8</span>
<span class="p">}</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"asd"</span><span class="p">,</span>
<span class="s2">"method"</span> <span class="o">:</span> <span class="s2">"cas"</span><span class="p">,</span>
<span class="s2">"store_matrix"</span> <span class="o">:</span> <span class="kc">false</span><span class="p">,</span>
<span class="s2">"space"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span> <span class="s2">"charge"</span> <span class="o">:</span> <span class="mi">0</span><span class="p">,</span> <span class="s2">"spin"</span> <span class="o">:</span> <span class="mi">0</span><span class="p">,</span> <span class="s2">"nstate"</span> <span class="o">:</span> <span class="mi">3</span><span class="p">},</span>
<span class="p">{</span> <span class="s2">"charge"</span> <span class="o">:</span> <span class="mi">0</span><span class="p">,</span> <span class="s2">"spin"</span> <span class="o">:</span> <span class="mi">2</span><span class="p">,</span> <span class="s2">"nstate"</span> <span class="o">:</span> <span class="mi">3</span><span class="p">},</span>
<span class="p">{</span> <span class="s2">"charge"</span> <span class="o">:</span> <span class="mi">1</span><span class="p">,</span> <span class="s2">"spin"</span> <span class="o">:</span> <span class="mi">1</span><span class="p">,</span> <span class="s2">"nstate"</span> <span class="o">:</span> <span class="mi">3</span><span class="p">},</span>
<span class="p">{</span> <span class="s2">"charge"</span> <span class="o">:-</span><span class="mi">1</span><span class="p">,</span> <span class="s2">"spin"</span> <span class="o">:</span> <span class="mi">1</span><span class="p">,</span> <span class="s2">"nstate"</span> <span class="o">:</span> <span class="mi">3</span><span class="p">}</span>
<span class="p">],</span>
<span class="s2">"fci"</span> <span class="o">:</span> <span class="p">{</span>
<span class="s2">"thresh"</span> <span class="o">:</span> <span class="mf">1.0e-6</span><span class="p">,</span>
<span class="s2">"algorithm"</span> <span class="o">:</span> <span class="s2">"kh"</span><span class="p">,</span>
<span class="s2">"nguess"</span> <span class="o">:</span> <span class="mi">400</span>
<span class="p">},</span>
<span class="s2">"nstates"</span> <span class="o">:</span> <span class="mi">5</span>
<span class="p">}</span>
<span class="p">]}</span>
</pre></div>
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<tr class="row-even"><td>Active Space Decompotion Method</td>
<td>S. M. Parker, T. Seideman, M. A. Ratner, and T. Shiozaki,
J. Chem. Phys. <strong>139</strong>, 021108 (2013).</td>
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