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<body>
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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">Molecular orbitals</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="#org67a6ab4">1. Summary</a></li>
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<li><a href="#org534e8e0">2. Frozen core</a>
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<ul>
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<li><a href="#org5cdd86a">2.1. Type</a></li>
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<li><a href="#orga19472c">2.2. Creation</a></li>
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<li><a href="#org19a22fb">2.3. Access</a></li>
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<li><a href="#org276b149">2.4. Printers</a></li>
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</ul>
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</li>
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<li><a href="#org3963dec">3. Orbital localization</a>
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<ul>
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<li><a href="#org14e39a2">3.1. Type</a></li>
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<li><a href="#orgd0f2a90">3.2. Edmiston-Rudenberg</a></li>
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<li><a href="#orga75e980">3.3. Boys</a></li>
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<li><a href="#org6f32371">3.4. Access</a></li>
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<li><a href="#org10eb2b8">3.5. Printers</a></li>
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<li><a href="#org3024ac7">3.6. 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-org67a6ab4" class="outline-2">
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<h2 id="org67a6ab4"><span class="section-number-2">1</span> Summary</h2>
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</div>
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<div id="outline-container-org534e8e0" class="outline-2">
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<h2 id="org534e8e0"><span class="section-number-2">2</span> Frozen core</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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Defines how the core electrons are frozen, for each atom.
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</p>
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</div>
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<div id="outline-container-org5cdd86a" class="outline-3">
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<h3 id="org5cdd86a"><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" id="orgd878327"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">kind</span> <span class="org-tuareg-font-lock-operator">=</span>
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<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">All_electron</span>
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<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Small</span>
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<span class="org-tuareg-font-lock-operator">|</span> Large
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</pre>
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</div>
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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-orga19472c" class="outline-3">
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<h3 id="orga19472c"><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> kind <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Particles.Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_int_list</span> <span class="org-tuareg-font-lock-operator">:</span> int list <span class="org-tuareg-font-lock-operator">-></span> t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_int_array</span> <span class="org-tuareg-font-lock-operator">:</span> int array <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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<td class="org-left"><code>make</code></td>
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<td class="org-left">Creates a <code>Frozen_core.t</code> with the same kind for all atoms</td>
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</tr>
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<tr>
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<td class="org-left"><code>of_int_array</code></td>
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<td class="org-left">Creates a <code>Frozen_core.t</code> giving the number of frozen electrons per atom</td>
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</tr>
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<tr>
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<td class="org-left"><code>of_int_list</code></td>
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<td class="org-left">Creates a <code>Frozen_core.t</code> giving the number of frozen electrons per atom</td>
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</tr>
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</tbody>
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</table>
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<pre class="example" id="org74f6971">
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let f = Frozen_core.(make Small nuclei) ;;
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val f : Frozen_core.t = [|0; 2; 2; 0|]
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let f = Frozen_core.(of_int_list [0; 2; 2; 0])
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val f : Frozen_core.t = [|0; 2; 2; 0|]
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</pre>
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</div>
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</div>
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<div id="outline-container-org19a22fb" class="outline-3">
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<h3 id="org19a22fb"><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">num_elec</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">num_mos</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
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</pre>
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<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>num_elec</code></td>
|
|
<td class="org-left">Number of frozen electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>num_mos</code></td>
|
|
<td class="org-left">Number of frozen molecular orbitals</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<pre class="example" id="org7ed9c90">
|
|
Frozen_core.num_elec f ;;
|
|
- : int = 4
|
|
|
|
Frozen_core.num_mos f ;;
|
|
- : int = 2
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org276b149" class="outline-3">
|
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<h3 id="org276b149"><span class="section-number-3">2.4</span> Printers</h3>
|
|
<div class="outline-text-3" id="text-2-4">
|
|
<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">-></span> t <span class="org-tuareg-font-lock-operator">-></span> unit
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org3963dec" class="outline-2">
|
|
<h2 id="org3963dec"><span class="section-number-2">3</span> Orbital localization</h2>
|
|
<div class="outline-text-2" id="text-3">
|
|
<p>
|
|
Molecular orbital localization function.
|
|
</p>
|
|
|
|
<p>
|
|
Boys:
|
|
</p>
|
|
|
|
<p>
|
|
Edmiston-Rudenberg:
|
|
</p>
|
|
</div>
|
|
|
|
|
|
<div id="outline-container-org14e39a2" class="outline-3">
|
|
<h3 id="org14e39a2"><span class="section-number-3">3.1</span> Type</h3>
|
|
<div class="outline-text-3" id="text-3-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml" id="org06f9604"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Linear_algebra</span>
|
|
|
|
<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">localization_kind</span> <span class="org-tuareg-font-lock-operator">=</span>
|
|
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Edmiston</span>
|
|
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Boys</span>
|
|
|
|
<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">mo</span> <span class="org-tuareg-font-lock-operator">=</span> <span class="org-tuareg-font-lock-module">Mo_dim.</span>t
|
|
<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.Ao_dim.</span>t
|
|
<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">loc</span>
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">localization_data</span>
|
|
<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd0f2a90" class="outline-3">
|
|
<h3 id="orgd0f2a90"><span class="section-number-3">3.2</span> Edmiston-Rudenberg</h3>
|
|
</div>
|
|
|
|
<div id="outline-container-orga75e980" class="outline-3">
|
|
<h3 id="orga75e980"><span class="section-number-3">3.3</span> Boys</h3>
|
|
</div>
|
|
|
|
<div id="outline-container-org6f32371" class="outline-3">
|
|
<h3 id="org6f32371"><span class="section-number-3">3.4</span> Access</h3>
|
|
<div class="outline-text-3" id="text-3-4">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">kind</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> localization_kind
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">simulation</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">Simulation.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">selected_mos</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int list
|
|
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">kappa</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">:</span>localization_kind <span class="org-tuareg-font-lock-operator">-></span>
|
|
<span class="org-tuareg-font-lock-module">Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span>
|
|
<span class="org-tuareg-font-lock-operator">(</span> ao<span class="org-tuareg-font-lock-operator">,</span>loc<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t <span class="org-tuareg-font-lock-operator">-></span>
|
|
<span class="org-tuareg-font-lock-operator">(</span>loc<span class="org-tuareg-font-lock-operator">,</span>loc<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t <span class="org-tuareg-font-lock-operator">*</span> float
|
|
|
|
<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">kind</span><span class="org-tuareg-font-lock-operator">:</span>localization_kind <span class="org-tuareg-font-lock-operator">-></span>
|
|
<span class="org-tuareg-font-lock-label">?max_iter</span><span class="org-tuareg-font-lock-operator">:</span>int <span class="org-tuareg-font-lock-operator">-></span>
|
|
<span class="org-tuareg-font-lock-label">?convergence</span><span class="org-tuareg-font-lock-operator">:</span>float <span class="org-tuareg-font-lock-operator">-></span>
|
|
<span class="org-tuareg-font-lock-module">Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span>
|
|
int list <span class="org-tuareg-font-lock-operator">-></span>
|
|
t
|
|
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">to_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">Basis.</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>kappa</code></td>
|
|
<td class="org-left">Returns the \(\kappa\) antisymmetric matrix used for the rotation matrix and the value of the localization function</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>make</code></td>
|
|
<td class="org-left">Performs the orbital localization</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org10eb2b8" class="outline-3">
|
|
<h3 id="org10eb2b8"><span class="section-number-3">3.5</span> Printers</h3>
|
|
<div class="outline-text-3" id="text-3-5">
|
|
<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">-></span> t <span class="org-tuareg-font-lock-operator">-></span> unit
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org3024ac7" class="outline-3">
|
|
<h3 id="org3024ac7"><span class="section-number-3">3.6</span> Tests</h3>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: Anthony Scemama</p>
|
|
<p class="date">Created: 2021-10-19 Tue 16:20</p>
|
|
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|