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383 lines
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383 lines
14 KiB
HTML
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</head>
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<div id="org-div-home-and-up">
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<a accesskey="h" href=""> UP </a>
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<a accesskey="H" href="index.html"> HOME </a>
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</div><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="#org41252b3">1. Summary</a></li>
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<li><a href="#org049edc4">2. MP2</a>
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<ul>
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<li><a href="#org6bd6777">2.1. Type</a></li>
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<li><a href="#orgb6b558e">2.2. Creation</a></li>
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<li><a href="#orge04ea69">2.3. Access</a></li>
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<li><a href="#org5c77b17">2.4. Printers</a></li>
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<li><a href="#org676d466">2.5. 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 id="outline-container-org41252b3" class="outline-2">
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<h2 id="org41252b3"><span class="section-number-2">1</span> Summary</h2>
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</div>
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<div id="outline-container-org049edc4" class="outline-2">
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<h2 id="org049edc4"><span class="section-number-2">2</span> MP2</h2>
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<div class="outline-text-2" id="text-2">
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</div>
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<div id="outline-container-org6bd6777" class="outline-3">
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<h3 id="org6bd6777"><span class="section-number-3">2.1</span> Type</h3>
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<div class="outline-text-3" id="text-2-1">
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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-orgb6b558e" class="outline-3">
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<h3 id="orgb6b558e"><span class="section-number-3">2.2</span> Creation</h3>
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<div class="outline-text-3" id="text-2-2">
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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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<colgroup>
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<col class="org-left" />
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<col class="org-left" />
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</colgroup>
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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="org758ab2e">
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let mp2 =
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Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
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;;
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val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
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</pre>
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</div>
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</div>
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<div id="outline-container-orge04ea69" class="outline-3">
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<h3 id="orge04ea69"><span class="section-number-3">2.3</span> Access</h3>
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<div class="outline-text-3" id="text-2-3">
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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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<col class="org-left" />
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<col class="org-left" />
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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="org2e825cc">
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</pre>
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</div>
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</div>
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<div id="outline-container-org5c77b17" class="outline-3">
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<h3 id="org5c77b17"><span class="section-number-3">2.4</span> Printers</h3>
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<div class="outline-text-3" id="text-2-4">
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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
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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-org676d466" class="outline-3">
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<h3 id="org676d466"><span class="section-number-3">2.5</span> Tests</h3>
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</div>
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</div>
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: Anthony Scemama</p>
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<p class="date">Created: 2021-10-19 Tue 16:20</p>
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<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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</html>
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