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// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
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</head>
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<body>
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<div id="content">
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<h1 class="title">Perturbation</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#org4a19d89">1. MP2</a>
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<ul>
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<li><a href="#org9ac9790">1.1. Type</a></li>
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<li><a href="#org0b288bd">1.2. Creation</a></li>
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<li><a href="#org0bf5c08">1.3. Access</a></li>
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<li><a href="#org10bdc37">1.4. Printers</a></li>
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<li><a href="#org38093b0">1.5. Tests</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div class="org-src-container">
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<pre class="src src-ocaml" id="org8cc608d"><span class="org-string">"Perturbation theory"</span>
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</pre>
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</div>
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<div id="outline-container-org4a19d89" class="outline-2">
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<h2 id="org4a19d89"><span class="section-number-2">1</span> MP2</h2>
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<div class="outline-text-2" id="text-1">
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</div>
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<div id="outline-container-org9ac9790" class="outline-3">
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<h3 id="org9ac9790"><span class="section-number-3">1.1</span> Type</h3>
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<div class="outline-text-3" id="text-1-1">
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<div class="org-src-container">
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
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</pre>
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</div>
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</div>
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</div>
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<div id="outline-container-org0b288bd" class="outline-3">
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<h3 id="org0b288bd"><span class="section-number-3">1.2</span> Creation</h3>
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<div class="outline-text-3" id="text-1-2">
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<div class="org-src-container">
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">frozen_core</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Mo.Frozen_core.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Mo.Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
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</pre>
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</div>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<tbody>
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<tr>
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<td class="org-left"><code>make</code></td>
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<td class="org-left">Creates an MP2 data structure</td>
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</tr>
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</tbody>
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</table>
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<pre class="example" id="org3955144">
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let mp2 =
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Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small molecule)) mo_basis
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;;
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- : Mp2.t : <abstr>
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</pre>
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</div>
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</div>
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<div id="outline-container-org0bf5c08" class="outline-3">
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<h3 id="org0bf5c08"><span class="section-number-3">1.3</span> Access</h3>
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<div class="outline-text-3" id="text-1-3">
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<div class="org-src-container">
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">energy</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">mo_basis</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Mo.Basis.</span>t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">frozen_core</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Mo.Frozen_core.</span>t
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</pre>
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</div>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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</colgroup>
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<tbody>
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<tr>
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<td class="org-left"><code>energy</code></td>
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<td class="org-left">Returns the MP2 energy</td>
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</tr>
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<tr>
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<td class="org-left"><code>mo_basis</code></td>
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<td class="org-left">Returns the MO basis on which the MP2 energy was computed</td>
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</tr>
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<tr>
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<td class="org-left"><code>frozen_core</code></td>
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<td class="org-left">Returns the frozen<sub>core</sub> scheme used to compute the MP2 energy</td>
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</tr>
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</tbody>
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</table>
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<pre class="example" id="orgabe71c7">
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</pre>
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</div>
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</div>
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<div id="outline-container-org10bdc37" class="outline-3">
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<h3 id="org10bdc37"><span class="section-number-3">1.4</span> Printers</h3>
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<div class="outline-text-3" id="text-1-4">
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<div class="org-src-container">
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||
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-></span> t <span class="org-tuareg-font-lock-operator">-></span> unit
|
||
|
</pre>
|
||
|
</div>
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||
|
</div>
|
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</div>
|
||
|
|
||
|
<div id="outline-container-org38093b0" class="outline-3">
|
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<h3 id="org38093b0"><span class="section-number-3">1.5</span> Tests</h3>
|
||
|
</div>
|
||
|
</div>
|
||
|
</div>
|
||
|
<div id="postamble" class="status">
|
||
|
<p class="author">Author: Anthony Scemama</p>
|
||
|
<p class="date">Created: 2021-01-01 Fri 16:38</p>
|
||
|
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||
|
</div>
|
||
|
</body>
|
||
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</html>
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