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Added basis org
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MP2 OK
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<div id="content">
<h1 class="title">Atomic Orbitals</h1>
Added basis org
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<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orge4f1e3b">1. Basis</a>
<ul>
<li><a href="#org82b7695">1.1. Dimensions&#xa0;&#xa0;&#xa0;<span class="tag"><span class="noexports">noexports</span></span></a></li>
<li><a href="#orge5723ea">1.2. Type</a></li>
<li><a href="#orge671c68">1.3. Conversions</a></li>
<li><a href="#orgb1f038a">1.4. Access</a></li>
<li><a href="#orgb9db803">1.5. Printers</a></li>
<li><a href="#org17d2579">1.6. Tests</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div class="org-src-container">
<pre class="src src-ocaml" id="orgc2b232f"><span class="org-string">"Atomic basis set"</span>
</pre>
</div>
<div id="outline-container-orge4f1e3b" class="outline-2">
<h2 id="orge4f1e3b"><span class="section-number-2">1</span> Basis</h2>
<div class="outline-text-2" id="text-1">
<p>
Data structure for Atomic Orbitals.
</p>
</div>
<div id="outline-container-org82b7695" class="outline-3">
<h3 id="org82b7695"><span class="section-number-3">1.1</span> Dimensions&#xa0;&#xa0;&#xa0;<span class="tag"><span class="noexports">noexports</span></span></h3>
</div>
<div id="outline-container-orge5723ea" class="outline-3">
<h3 id="orge5723ea"><span class="section-number-3">1.2</span> Type</h3>
<div class="outline-text-3" id="text-1-2">
<div class="org-src-container">
<pre class="src src-ocaml" id="org00d4d3c"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">ao</span> <span class="org-tuareg-font-lock-operator">=</span> <span class="org-tuareg-font-lock-module">Ao_dim.</span>t
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
<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>
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Linear_algebra</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-orge671c68" class="outline-3">
<h3 id="orge671c68"><span class="section-number-3">1.3</span> Conversions</h3>
<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">of_nuclei_and_basis_filename</span> <span class="org-tuareg-font-lock-operator">:</span>
<span class="org-tuareg-font-lock-label">?kind</span><span class="org-tuareg-font-lock-operator">:[&gt;</span> <span class="org-tuareg-font-lock-constructor">`Gaussian</span> <span class="org-tuareg-font-lock-operator">]</span> <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">?cartesian</span><span class="org-tuareg-font-lock-operator">:</span>bool <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> string <span class="org-tuareg-font-lock-operator">-&gt;</span> t
</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>of_nuclei_and_basis_filename</code></td>
<td class="org-left">Creates the data structure for the atomic orbitals basis from a molecule <code>Nuclei.t</code> and the name of the basis-set file</td>
</tr>
</tbody>
</table>
</div>
</div>
<div id="outline-container-orgb1f038a" class="outline-3">
<h3 id="orgb1f038a"><span class="section-number-3">1.4</span> Access</h3>
<div class="outline-text-3" id="text-1-4">
MP2 OK
2021-01-01 16:39:33 +01:00
<div class="org-src-container">
Added basis org
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">size</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> int
<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">Basis_poly.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">overlap</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-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">multipole</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> string <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ortho</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-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>'a<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">eN_ints</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-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">kin_ints</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-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ee_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ee_lr_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">f12_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">f12_over_r12_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">cartesian</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> bool
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">values</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">Coordinate.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span> ao <span class="org-tuareg-font-lock-module">Vector.</span>t
MP2 OK
2021-01-01 16:39:33 +01:00
</pre>
</div>
Added basis org
2021-01-04 09:19:35 +01:00
<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>size</code></td>
<td class="org-left">Number of atomic orbitals in the AO basis set</td>
</tr>
<tr>
<td class="org-left"><code>ao_basis</code></td>
<td class="org-left">One-electron basis set</td>
</tr>
<tr>
<td class="org-left"><code>overlap</code></td>
<td class="org-left">Overlap matrix</td>
</tr>
<tr>
<td class="org-left"><code>multipole</code></td>
<td class="org-left">Multipole matrices</td>
</tr>
<tr>
<td class="org-left"><code>ortho</code></td>
<td class="org-left">Orthonormalization matrix of the overlap</td>
</tr>
<tr>
<td class="org-left"><code>eN_ints</code></td>
<td class="org-left">Electron-nucleus potential integrals</td>
</tr>
<tr>
<td class="org-left"><code>kin_ints</code></td>
<td class="org-left">Kinetic energy integrals</td>
</tr>
<tr>
<td class="org-left"><code>ee_ints</code></td>
<td class="org-left">Electron-electron potential integrals</td>
</tr>
<tr>
<td class="org-left"><code>ee_lr_ints</code></td>
<td class="org-left">Electron-electron long-range potential integrals</td>
</tr>
<tr>
<td class="org-left"><code>f12_ints</code></td>
<td class="org-left">Electron-electron potential integrals</td>
</tr>
<tr>
<td class="org-left"><code>f12_over_r12_ints</code></td>
<td class="org-left">Electron-electron potential integrals</td>
</tr>
<tr>
<td class="org-left"><code>cartesian</code></td>
<td class="org-left">If true, use cartesian Gaussians (6d, 10f, &#x2026;)</td>
</tr>
<tr>
<td class="org-left"><code>values</code></td>
<td class="org-left">Values of the AOs evaluated at a given point</td>
</tr>
</tbody>
</table>
</div>
</div>
<div id="outline-container-orgb9db803" class="outline-3">
<h3 id="orgb9db803"><span class="section-number-3">1.5</span> Printers</h3>
<div class="outline-text-3" id="text-1-5">
<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 id="outline-container-org17d2579" class="outline-3">
<h3 id="org17d2579"><span class="section-number-3">1.6</span> Tests</h3>
</div>
</div>
MP2 OK
2021-01-01 16:39:33 +01:00
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<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
Added basis org
2021-01-04 09:19:35 +01:00
<p class="date">Created: 2021-01-04 Mon 09:19</p>
MP2 OK
2021-01-01 16:39:33 +01:00
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>
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