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kthpanor committed Jan 20, 2024
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365 changes: 158 additions & 207 deletions _sources/docs/elec_struct/dft_prop.ipynb
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661 changes: 243 additions & 418 deletions _sources/docs/elec_struct/kernel_int.ipynb
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7 changes: 0 additions & 7 deletions docs/elec_struct/dft.html
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<li class="toctree-l1 has-children"><a class="reference internal" href="../intro.html">Getting started</a><input class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul>
<li class="toctree-l2"><a class="reference internal" href="../install.html">Installation</a></li>
<li class="toctree-l2"><a class="reference internal" href="../basics_notebook.html">Using Jupyter notebooks</a></li>







<li class="toctree-l2"><a class="reference internal" href="../units_notation.html">Units and notation</a></li>
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61 changes: 33 additions & 28 deletions docs/elec_struct/dft_prop.html
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<li class="toctree-l1 has-children"><a class="reference internal" href="../intro.html">Getting started</a><input class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul>
<li class="toctree-l2"><a class="reference internal" href="../install.html">Installation</a></li>
<li class="toctree-l2"><a class="reference internal" href="../basics_notebook.html">Using Jupyter notebooks</a></li>







<li class="toctree-l2"><a class="reference internal" href="../units_notation.html">Units and notation</a></li>
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Expand Down Expand Up @@ -655,30 +648,30 @@ <h1>First-order properties<a class="headerlink" href="#first-order-properties" t
</div>
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<p>Define the system.</p>
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># define a molecular system</span>
<span class="n">h2o_xyz</span> <span class="o">=</span> <span class="s2">&quot;&quot;&quot;3</span>
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">h2o_xyz</span> <span class="o">=</span> <span class="s2">&quot;&quot;&quot;3</span>

<span class="s2">O 0.000000000000 0.000000000000 0.000000000000</span>
<span class="s2">H 0.000000000000 0.740848095288 0.582094932012</span>
<span class="s2">H 0.000000000000 -0.740848095288 0.582094932012</span>
<span class="s2">&quot;&quot;&quot;</span>
<span class="n">molecule</span> <span class="o">=</span> <span class="n">vlx</span><span class="o">.</span><span class="n">Molecule</span><span class="o">.</span><span class="n">read_xyz_string</span><span class="p">(</span><span class="n">h2o_xyz</span><span class="p">)</span>
<span class="n">basis</span> <span class="o">=</span> <span class="n">vlx</span><span class="o">.</span><span class="n">MolecularBasis</span><span class="o">.</span><span class="n">read</span><span class="p">(</span><span class="n">molecule</span><span class="p">,</span> <span class="s2">&quot;cc-pvdz&quot;</span><span class="p">)</span>

<span class="n">scf_drv</span> <span class="o">=</span> <span class="n">vlx</span><span class="o">.</span><span class="n">ScfRestrictedDriver</span><span class="p">()</span>
<span class="n">scf_drv</span><span class="o">.</span><span class="n">xcfun</span> <span class="o">=</span> <span class="s2">&quot;b3lyp&quot;</span>

<span class="n">scf_results</span> <span class="o">=</span> <span class="n">scf_drv</span><span class="o">.</span><span class="n">compute</span><span class="p">(</span><span class="n">molecule</span><span class="p">,</span> <span class="n">basis</span><span class="p">)</span>
<span class="n">basis</span> <span class="o">=</span> <span class="n">vlx</span><span class="o">.</span><span class="n">MolecularBasis</span><span class="o">.</span><span class="n">read</span><span class="p">(</span><span class="n">molecule</span><span class="p">,</span> <span class="s2">&quot;cc-pvdz&quot;</span><span class="p">,</span> <span class="n">ostream</span><span class="o">=</span><span class="kc">None</span><span class="p">)</span>
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">molecule</span><span class="o">.</span><span class="n">show</span><span class="p">()</span>
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<tt>jupyter labextension install jupyterlab_3dmol</tt></p>
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Expand Down Expand Up @@ -710,23 +703,35 @@ <h1>First-order properties<a class="headerlink" href="#first-order-properties" t
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<p>Define the method and perform an SCF optimization.</p>
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">scf_drv</span> <span class="o">=</span> <span class="n">vlx</span><span class="o">.</span><span class="n">ScfRestrictedDriver</span><span class="p">()</span>
<span class="n">scf_drv</span><span class="o">.</span><span class="n">ostream</span><span class="o">.</span><span class="n">mute</span><span class="p">()</span>

<span class="n">scf_drv</span><span class="o">.</span><span class="n">xcfun</span> <span class="o">=</span> <span class="s2">&quot;b3lyp&quot;</span>

<span class="n">scf_results</span> <span class="o">=</span> <span class="n">scf_drv</span><span class="o">.</span><span class="n">compute</span><span class="p">(</span><span class="n">molecule</span><span class="p">,</span> <span class="n">basis</span><span class="p">)</span>
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">D</span> <span class="o">=</span> <span class="n">scf_results</span><span class="p">[</span><span class="s2">&quot;D_alpha&quot;</span><span class="p">]</span> <span class="o">+</span> <span class="n">scf_results</span><span class="p">[</span><span class="s2">&quot;D_beta&quot;</span><span class="p">]</span>
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101 changes: 53 additions & 48 deletions docs/elec_struct/kernel_int.html
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2 changes: 1 addition & 1 deletion searchindex.js
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