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_modules/tencirchem/static/puccd.html

@@ -266,7 +266,7 @@ <h1>Source code for tencirchem.static.puccd</h1><div class="highlight"><pre>
 <span class="sd">        mol: Mole</span>
 <span class="sd">            The molecule as PySCF ``Mole`` object.</span>
 <span class="sd">        init_method: str, optional</span>
-<span class="sd">            How to determine the initial amplitude guess. Accepts ``&quot;mp2&quot;`` (default), ``&quot;ccsd&quot;``</span>
+<span class="sd">            How to determine the initial amplitude guess. Accepts ``&quot;mp2&quot;`` (default), ``&quot;ccsd&quot;``,``&quot;fe&quot;``</span>
 <span class="sd">            and ``&quot;zeros&quot;``.</span>
 <span class="sd">        active_space: Tuple[int, int], optional</span>
 <span class="sd">            Active space approximation. The first integer is the number of electrons and the second integer is</span>

_modules/tencirchem/static/ucc.html

@@ -392,7 +392,7 @@ <h1>Source code for tencirchem.static.ucc</h1><div class="highlight"><pre>
 <span class="sd">        mol: Mole</span>
 <span class="sd">            The molecule as PySCF ``Mole`` object.</span>
 <span class="sd">        init_method: str, optional</span>
-<span class="sd">            How to determine the initial amplitude guess. Accepts ``&quot;mp2&quot;`` (default), ``&quot;ccsd&quot;``</span>
+<span class="sd">            How to determine the initial amplitude guess. Accepts ``&quot;mp2&quot;`` (default), ``&quot;ccsd&quot;``, ``&quot;fe&quot;``</span>
 <span class="sd">            and ``&quot;zeros&quot;``.</span>
 <span class="sd">        active_space: Tuple[int, int], optional</span>
 <span class="sd">            Active space approximation. The first integer is the number of electrons and the second integer is</span>
@@ -426,9 +426,7 @@ <h1>Source code for tencirchem.static.ucc</h1><div class="highlight"><pre>
         <span class="k">else</span><span class="p">:</span>
             <span class="c1"># to set verbose = 0</span>
             <span class="bp">self</span><span class="o">.</span><span class="n">mol</span> <span class="o">=</span> <span class="n">mol</span><span class="o">.</span><span class="n">copy</span><span class="p">()</span>
-            <span class="k">if</span> <span class="n">mo_coeff</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
-                <span class="bp">self</span><span class="o">.</span><span class="n">mol</span><span class="o">.</span><span class="n">symmetry</span> <span class="o">=</span> <span class="kc">True</span>
-            <span class="bp">self</span><span class="o">.</span><span class="n">mol</span><span class="o">.</span><span class="n">build</span><span class="p">()</span>
+            <span class="c1"># be cautious when modifying mol. Custom mols are common in practice</span>
         <span class="k">if</span> <span class="n">active_space</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
             <span class="n">active_space</span> <span class="o">=</span> <span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">nelectron</span><span class="p">,</span> <span class="nb">int</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">nao</span><span class="p">))</span>
 
@@ -465,7 +463,7 @@ <h1>Source code for tencirchem.static.ucc</h1><div class="highlight"><pre>
         <span class="k">if</span> <span class="n">run_hf</span><span class="p">:</span>
             <span class="c1"># run this even when ``mo_coeff is not None`` because MP2 and CCSD</span>
             <span class="c1"># reference energy might be desired</span>
-            <span class="bp">self</span><span class="o">.</span><span class="n">e_hf</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">hf</span><span class="o">.</span><span class="n">kernel</span><span class="p">()</span>
+            <span class="bp">self</span><span class="o">.</span><span class="n">e_hf</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">hf</span><span class="o">.</span><span class="n">kernel</span><span class="p">(</span><span class="n">dump_chk</span><span class="o">=</span><span class="kc">False</span><span class="p">)</span>
             <span class="bp">self</span><span class="o">.</span><span class="n">hf</span><span class="o">.</span><span class="n">mo_coeff</span> <span class="o">=</span> <span class="n">canonical_mo_coeff</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">hf</span><span class="o">.</span><span class="n">mo_coeff</span><span class="p">)</span>
         <span class="k">else</span><span class="p">:</span>
             <span class="bp">self</span><span class="o">.</span><span class="n">e_hf</span> <span class="o">=</span> <span class="kc">None</span>

_modules/tencirchem/static/uccsd.html

@@ -268,7 +268,7 @@ <h1>Source code for tencirchem.static.uccsd</h1><div class="highlight"><pre>
 <span class="sd">        mol: Mole</span>
 <span class="sd">            The molecule as PySCF ``Mole`` object.</span>
 <span class="sd">        init_method: str, optional</span>
-<span class="sd">            How to determine the initial amplitude guess. Accepts ``&quot;mp2&quot;`` (default), ``&quot;ccsd&quot;``</span>
+<span class="sd">            How to determine the initial amplitude guess. Accepts ``&quot;mp2&quot;`` (default), ``&quot;ccsd&quot;``,``&quot;fe&quot;``</span>
 <span class="sd">            and ``&quot;zeros&quot;``.</span>
 <span class="sd">        active_space: Tuple[int, int], optional</span>
 <span class="sd">            Active space approximation. The first integer is the number of electrons and the second integer is</span>

api/puccd.html

@@ -231,7 +231,7 @@ <h1>Paired UCCD (pUCCD)<a class="headerlink" href="#paired-uccd-puccd" title="Pe
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>mol</strong> (<em>Mole</em>) – The molecule as PySCF <code class="docutils literal notranslate"><span class="pre">Mole</span></code> object.</p></li>
-<li><p><strong>init_method</strong> (<em>str</em><em>, </em><em>optional</em>) – How to determine the initial amplitude guess. Accepts <code class="docutils literal notranslate"><span class="pre">&quot;mp2&quot;</span></code> (default), <code class="docutils literal notranslate"><span class="pre">&quot;ccsd&quot;</span></code>
+<li><p><strong>init_method</strong> (<em>str</em><em>, </em><em>optional</em>) – How to determine the initial amplitude guess. Accepts <code class="docutils literal notranslate"><span class="pre">&quot;mp2&quot;</span></code> (default), <code class="docutils literal notranslate"><span class="pre">&quot;ccsd&quot;</span></code>,``”fe”``
 and <code class="docutils literal notranslate"><span class="pre">&quot;zeros&quot;</span></code>.</p></li>
 <li><p><strong>active_space</strong> (<em>Tuple</em><em>[</em><em>int</em><em>, </em><em>int</em><em>]</em><em>, </em><em>optional</em>) – Active space approximation. The first integer is the number of electrons and the second integer is
 the number or spatial-orbitals. Defaults to None.</p></li>

api/ucc.html

@@ -230,7 +230,7 @@ <h1>UCC<a class="headerlink" href="#ucc" title="Permalink to this heading">#</a>
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>mol</strong> (<em>Mole</em>) – The molecule as PySCF <code class="docutils literal notranslate"><span class="pre">Mole</span></code> object.</p></li>
-<li><p><strong>init_method</strong> (<em>str</em><em>, </em><em>optional</em>) – How to determine the initial amplitude guess. Accepts <code class="docutils literal notranslate"><span class="pre">&quot;mp2&quot;</span></code> (default), <code class="docutils literal notranslate"><span class="pre">&quot;ccsd&quot;</span></code>
+<li><p><strong>init_method</strong> (<em>str</em><em>, </em><em>optional</em>) – How to determine the initial amplitude guess. Accepts <code class="docutils literal notranslate"><span class="pre">&quot;mp2&quot;</span></code> (default), <code class="docutils literal notranslate"><span class="pre">&quot;ccsd&quot;</span></code>, <code class="docutils literal notranslate"><span class="pre">&quot;fe&quot;</span></code>
 and <code class="docutils literal notranslate"><span class="pre">&quot;zeros&quot;</span></code>.</p></li>
 <li><p><strong>active_space</strong> (<em>Tuple</em><em>[</em><em>int</em><em>, </em><em>int</em><em>]</em><em>, </em><em>optional</em>) – Active space approximation. The first integer is the number of electrons and the second integer is
 the number or spatial-orbitals. Defaults to None.</p></li>

api/uccsd.html

@@ -241,7 +241,7 @@ <h1>UCCSD<a class="headerlink" href="#uccsd" title="Permalink to this heading">#
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>mol</strong> (<em>Mole</em>) – The molecule as PySCF <code class="docutils literal notranslate"><span class="pre">Mole</span></code> object.</p></li>
-<li><p><strong>init_method</strong> (<em>str</em><em>, </em><em>optional</em>) – How to determine the initial amplitude guess. Accepts <code class="docutils literal notranslate"><span class="pre">&quot;mp2&quot;</span></code> (default), <code class="docutils literal notranslate"><span class="pre">&quot;ccsd&quot;</span></code>
+<li><p><strong>init_method</strong> (<em>str</em><em>, </em><em>optional</em>) – How to determine the initial amplitude guess. Accepts <code class="docutils literal notranslate"><span class="pre">&quot;mp2&quot;</span></code> (default), <code class="docutils literal notranslate"><span class="pre">&quot;ccsd&quot;</span></code>,``”fe”``
 and <code class="docutils literal notranslate"><span class="pre">&quot;zeros&quot;</span></code>.</p></li>
 <li><p><strong>active_space</strong> (<em>Tuple</em><em>[</em><em>int</em><em>, </em><em>int</em><em>]</em><em>, </em><em>optional</em>) – Active space approximation. The first integer is the number of electrons and the second integer is
 the number or spatial-orbitals. Defaults to None.</p></li>