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<!-- 2021-01-01 Fri 17:56 -->
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<body>
<div id="content">
<h1 class="title">Simulation</h1>
<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
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<li><a href="#org1df6dc4">1. Simulation</a>
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<ul>
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<li><a href="#org5ec361b">1.1. Type</a></li>
<li><a href="#org4bf0a8f">1.2. Access</a></li>
<li><a href="#org3c5d444">1.3. Creation</a></li>
<li><a href="#org0545558">1.4. Printers</a></li>
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</ul>
</li>
</ul>
</div>
</div>
<div class="org-src-container">
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<pre class="src src-ocaml" id="org4924cd2"><span class="org-string">"Data describing a simulation (AOs, operators, nuclear coordinate,...)"</span>
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</pre>
</div>
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<div id="outline-container-org1df6dc4" class="outline-2">
<h2 id="org1df6dc4"><span class="section-number-2">1</span> Simulation</h2>
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<div class="outline-text-2" id="text-1">
<p>
Contains the state of the simulation.
</p>
<div class="org-src-container">
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<pre class="src src-ocaml" id="orgbe910f0"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
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<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Particles</span>
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Operators</span>
</pre>
</div>
</div>
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<div id="outline-container-org5ec361b" class="outline-3">
<h3 id="org5ec361b"><span class="section-number-3">1.1</span> Type</h3>
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<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
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<pre class="src src-ocaml" id="org3dbe0e6"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
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</pre>
</div>
</div>
</div>
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<div id="outline-container-org4bf0a8f" class="outline-3">
<h3 id="org4bf0a8f"><span class="section-number-3">1.2</span> Access</h3>
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<div class="outline-text-3" id="text-1-2">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">nuclei</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Nuclei.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">charge</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Charge.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">electrons</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Electrons.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ao_basis</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Ao.Basis.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">nuclear_repulsion</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> float
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">operators</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Operator.</span>t list
</pre>
</div>
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
</colgroup>
<tbody>
<tr>
<td class="org-left"><code>nuclei</code></td>
<td class="org-left">Nuclear coordinates used in the smiulation</td>
</tr>
<tr>
<td class="org-left"><code>charge</code></td>
<td class="org-left">Total charge (electrons + nuclei)</td>
</tr>
<tr>
<td class="org-left"><code>electrons</code></td>
<td class="org-left">Electrons used in the simulation</td>
</tr>
<tr>
<td class="org-left"><code>ao_basis</code></td>
<td class="org-left">Atomic basis set</td>
</tr>
<tr>
<td class="org-left"><code>nuclear_repulsion</code></td>
<td class="org-left">Nuclear repulsion energy</td>
</tr>
<tr>
<td class="org-left"><code>operators</code></td>
<td class="org-left">List of extra operators (range-separation, f12, etc)</td>
</tr>
</tbody>
</table>
</div>
</div>
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<div id="outline-container-org3c5d444" class="outline-3">
<h3 id="org3c5d444"><span class="section-number-3">1.3</span> Creation</h3>
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<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<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">?multiplicity</span><span class="org-tuareg-font-lock-operator">:</span>int <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-label">?charge</span><span class="org-tuareg-font-lock-operator">:</span>int <span class="org-tuareg-font-lock-operator">-&gt;</span>
<span class="org-tuareg-font-lock-label">?operators</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Operator.</span>t list<span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-label">nuclei</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span>
<span class="org-tuareg-font-lock-module">Ao.Basis.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span> t
</pre>
</div>
<p>
Defaults:
</p>
<ul class="org-ul">
<li>multiplicity : <code>1</code></li>
<li>charge : <code>0</code></li>
<li>operators : <code>[]</code></li>
</ul>
</div>
</div>
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<div id="outline-container-org0545558" class="outline-3">
<h3 id="org0545558"><span class="section-number-3">1.4</span> Printers</h3>
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<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<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">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
</pre>
</div>
</div>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
Improved Makefile
2021-01-01 18:07:06 +01:00
<p class="date">Created: 2021-01-01 Fri 17:56</p>
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<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>
</html>
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