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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="#org3ed7199">1. Summary</a></li>
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<li><a href="#org4a88c80">2. Frozen core</a>
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<ul>
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<li><a href="#org53ea511">2.1. Type</a></li>
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<li><a href="#orge7e405c">2.2. Creation</a></li>
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<li><a href="#orge328830">2.3. Access</a></li>
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<li><a href="#org9503ce1">2.4. Printers</a></li>
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</ul>
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</li>
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<li><a href="#org4efd51b">3. Orbital localization</a>
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<ul>
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<li><a href="#org829d9c2">3.1. Type</a></li>
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<li><a href="#orge798f90">3.2. Edmiston-Rudenberg</a></li>
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<li><a href="#org642d476">3.3. Boys</a></li>
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<li><a href="#orgaea957c">3.4. Access</a></li>
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<li><a href="#orgf753e47">3.5. Printers</a></li>
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<li><a href="#org116a61d">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-org3ed7199" class="outline-2">
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<h2 id="org3ed7199"><span class="section-number-2">1</span> Summary</h2>
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</div>
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<div id="outline-container-org4a88c80" class="outline-2">
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<h2 id="org4a88c80"><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-org53ea511" class="outline-3">
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<h3 id="org53ea511"><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="org1321f70"><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-orge7e405c" class="outline-3">
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<h3 id="orge7e405c"><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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<tbody>
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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="orge99fb08">
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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-orge328830" class="outline-3">
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<h3 id="orge328830"><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">
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|
<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="org62fb133">
|
|
Frozen_core.num_elec f ;;
|
|
- : int = 4
|
|
|
|
Frozen_core.num_mos f ;;
|
|
- : int = 2
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org9503ce1" class="outline-3">
|
|
<h3 id="org9503ce1"><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-org4efd51b" class="outline-2">
|
|
<h2 id="org4efd51b"><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-org829d9c2" class="outline-3">
|
|
<h3 id="org829d9c2"><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="org4c72cea"><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-orge798f90" class="outline-3">
|
|
<h3 id="orge798f90"><span class="section-number-3">3.2</span> Edmiston-Rudenberg</h3>
|
|
</div>
|
|
|
|
<div id="outline-container-org642d476" class="outline-3">
|
|
<h3 id="org642d476"><span class="section-number-3">3.3</span> Boys</h3>
|
|
</div>
|
|
|
|
<div id="outline-container-orgaea957c" class="outline-3">
|
|
<h3 id="orgaea957c"><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-orgf753e47" class="outline-3">
|
|
<h3 id="orgf753e47"><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-org116a61d" class="outline-3">
|
|
<h3 id="org116a61d"><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: 2023-06-26 Mon 15:36</p>
|
|
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|