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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2022-11-07 Mon 11:28 -->
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<!-- 2023-04-20 Thu 12:08 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Gaussian</title>
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<title>Gaussian</title>
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@ -272,41 +272,41 @@ org_html_manager.setup(); // activate after the parameters are set
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<h2>Table of Contents</h2>
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#org573b439">1. Summary</a></li>
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<li><a href="#org00fe9a7">1. Summary</a></li>
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<li><a href="#org20f831d">2. Atomic shell</a>
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<li><a href="#org31b1458">2. Atomic shell</a>
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<ul>
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<ul>
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<li><a href="#org56e4f66">2.1. Type</a></li>
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<li><a href="#org15c8121">2.1. Type</a></li>
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<li><a href="#org40ad070">2.2. Access</a></li>
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<li><a href="#org027f81e">2.2. Access</a></li>
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<li><a href="#org62b2450">2.3. Creation</a></li>
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<li><a href="#org13bea39">2.3. Creation</a></li>
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<li><a href="#org8b146e2">2.4. Printers</a></li>
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<li><a href="#org108fb3f">2.4. Printers</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#orge593280">3. Atomic shell pair couple</a>
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<li><a href="#orgaf2dfc2">3. Atomic shell pair couple</a>
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<ul>
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<ul>
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<li><a href="#orgb99cd3b">3.1. Type</a></li>
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<li><a href="#org0916a22">3.1. Type</a></li>
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<li><a href="#org6cba6ba">3.2. Access</a></li>
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<li><a href="#orgc512c60">3.2. Access</a></li>
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<li><a href="#orgafdde1e">3.3. Creation</a></li>
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<li><a href="#org2d070ca">3.3. Creation</a></li>
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<li><a href="#org6ac533e">3.4. Printers</a></li>
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<li><a href="#org2ee4957">3.4. Printers</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#org230e186">4. Atomic shell pair</a>
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<li><a href="#org9e877d7">4. Atomic shell pair</a>
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<ul>
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<ul>
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<li><a href="#orgb93d9e9">4.1. Type</a></li>
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<li><a href="#org5c399ad">4.1. Type</a></li>
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<li><a href="#org74b9b4a">4.2. Access</a></li>
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<li><a href="#orgaa52bf1">4.2. Access</a></li>
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<li><a href="#org0b5ef37">4.3. Creation</a></li>
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<li><a href="#orgbc5c6ac">4.3. Creation</a></li>
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<li><a href="#orgfa1afa2">4.4. Printers</a></li>
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<li><a href="#orgbbed8e3">4.4. Printers</a></li>
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</ul>
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</ul>
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</li>
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</li>
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</ul>
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</ul>
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org573b439" class="outline-2">
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<div id="outline-container-org00fe9a7" class="outline-2">
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<h2 id="org573b439"><span class="section-number-2">1</span> Summary</h2>
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<h2 id="org00fe9a7"><span class="section-number-2">1</span> Summary</h2>
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</div>
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</div>
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<div id="outline-container-org20f831d" class="outline-2">
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<div id="outline-container-org31b1458" class="outline-2">
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<h2 id="org20f831d"><span class="section-number-2">2</span> Atomic shell</h2>
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<h2 id="org31b1458"><span class="section-number-2">2</span> Atomic shell</h2>
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<div class="outline-text-2" id="text-2">
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<div class="outline-text-2" id="text-2">
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<p>
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<p>
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Set of contracted Gaussians differing only by the powers of \(x\), \(y\) and \(z\), with a
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Set of contracted Gaussians differing only by the powers of \(x\), \(y\) and \(z\), with a
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@ -339,8 +339,8 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
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</div>
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</div>
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<div id="outline-container-org56e4f66" class="outline-3">
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<div id="outline-container-org15c8121" class="outline-3">
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<h3 id="org56e4f66"><span class="section-number-3">2.1</span> Type</h3>
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<h3 id="org15c8121"><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="outline-text-3" id="text-2-1">
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<div class="org-src-container">
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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 class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
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@ -351,8 +351,8 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org40ad070" class="outline-3">
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<div id="outline-container-org027f81e" class="outline-3">
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<h3 id="org40ad070"><span class="section-number-3">2.2</span> Access</h3>
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<h3 id="org027f81e"><span class="section-number-3">2.2</span> Access</h3>
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<div class="outline-text-3" id="text-2-2">
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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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<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">ang_mom</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">Angular_momentum.</span>t
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ang_mom</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">Angular_momentum.</span>t
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@ -429,14 +429,14 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
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</tbody>
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</tbody>
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</table>
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</table>
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<pre class="example" id="org88d8b42">
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<pre class="example" id="orgbb6756e">
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</pre>
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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>
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<div id="outline-container-org62b2450" class="outline-3">
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<div id="outline-container-org13bea39" class="outline-3">
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<h3 id="org62b2450"><span class="section-number-3">2.3</span> Creation</h3>
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<h3 id="org13bea39"><span class="section-number-3">2.3</span> Creation</h3>
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<div class="outline-text-3" id="text-2-3">
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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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<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">?index</span><span class="org-tuareg-font-lock-operator">:</span>int <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Contracted_shell.</span>t array <span class="org-tuareg-font-lock-operator">-></span> t
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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">?index</span><span class="org-tuareg-font-lock-operator">:</span>int <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Contracted_shell.</span>t array <span class="org-tuareg-font-lock-operator">-></span> t
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@ -468,8 +468,8 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org8b146e2" class="outline-3">
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<div id="outline-container-org108fb3f" class="outline-3">
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<h3 id="org8b146e2"><span class="section-number-3">2.4</span> Printers</h3>
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<h3 id="org108fb3f"><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="outline-text-3" id="text-2-4">
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<div class="org-src-container">
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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 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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@ -479,8 +479,8 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orge593280" class="outline-2">
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<div id="outline-container-orgaf2dfc2" class="outline-2">
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<h2 id="orge593280"><span class="section-number-2">3</span> Atomic shell pair couple</h2>
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<h2 id="orgaf2dfc2"><span class="section-number-2">3</span> Atomic shell pair couple</h2>
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<div class="outline-text-2" id="text-3">
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<div class="outline-text-2" id="text-3">
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<p>
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<p>
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An atomic shell pair couple is the cartesian product between two sets of functions, one
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An atomic shell pair couple is the cartesian product between two sets of functions, one
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@ -496,8 +496,8 @@ acting on different electrons, since they will be coupled by a two-electron oper
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</div>
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</div>
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<div id="outline-container-orgb99cd3b" class="outline-3">
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<div id="outline-container-org0916a22" class="outline-3">
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<h3 id="orgb99cd3b"><span class="section-number-3">3.1</span> Type</h3>
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<h3 id="org0916a22"><span class="section-number-3">3.1</span> Type</h3>
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<div class="outline-text-3" id="text-3-1">
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<div class="outline-text-3" id="text-3-1">
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<div class="org-src-container">
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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 class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
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@ -508,8 +508,8 @@ acting on different electrons, since they will be coupled by a two-electron oper
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org6cba6ba" class="outline-3">
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<div id="outline-container-orgc512c60" class="outline-3">
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<h3 id="org6cba6ba"><span class="section-number-3">3.2</span> Access</h3>
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<h3 id="orgc512c60"><span class="section-number-3">3.2</span> Access</h3>
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<div class="outline-text-3" id="text-3-2">
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<div class="outline-text-3" id="text-3-2">
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<div class="org-src-container">
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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">ang_mom</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">Angular_momentum.</span>t
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ang_mom</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">Angular_momentum.</span>t
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@ -594,8 +594,8 @@ acting on different electrons, since they will be coupled by a two-electron oper
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgafdde1e" class="outline-3">
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<div id="outline-container-org2d070ca" class="outline-3">
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<h3 id="orgafdde1e"><span class="section-number-3">3.3</span> Creation</h3>
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<h3 id="org2d070ca"><span class="section-number-3">3.3</span> Creation</h3>
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<div class="outline-text-3" id="text-3-3">
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<div class="outline-text-3" id="text-3-3">
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<div class="org-src-container">
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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">?cutoff</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">Atomic_shell_pair.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Atomic_shell_pair.</span>t <span class="org-tuareg-font-lock-operator">-></span> t option
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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">?cutoff</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">Atomic_shell_pair.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Atomic_shell_pair.</span>t <span class="org-tuareg-font-lock-operator">-></span> t option
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@ -621,14 +621,14 @@ Default cutoff is \(\epsilon\).
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</tbody>
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</tbody>
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</table>
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</table>
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<pre class="example" id="org4638f8b">
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<pre class="example" id="org3be7e29">
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</pre>
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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>
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<div id="outline-container-org6ac533e" class="outline-3">
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<div id="outline-container-org2ee4957" class="outline-3">
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<h3 id="org6ac533e"><span class="section-number-3">3.4</span> Printers</h3>
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<h3 id="org2ee4957"><span class="section-number-3">3.4</span> Printers</h3>
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<div class="outline-text-3" id="text-3-4">
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<div class="outline-text-3" id="text-3-4">
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<div class="org-src-container">
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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 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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@ -638,8 +638,8 @@ Default cutoff is \(\epsilon\).
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org230e186" class="outline-2">
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<div id="outline-container-org9e877d7" class="outline-2">
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<h2 id="org230e186"><span class="section-number-2">4</span> Atomic shell pair</h2>
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<h2 id="org9e877d7"><span class="section-number-2">4</span> Atomic shell pair</h2>
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<div class="outline-text-2" id="text-4">
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<div class="outline-text-2" id="text-4">
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<p>
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<p>
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Data structure to represent pairs of atomic shells. The products of
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Data structure to represent pairs of atomic shells. The products of
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@ -651,8 +651,8 @@ An atomic shell pair is an array of pairs of contracted shells.
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</p>
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</p>
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</div>
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</div>
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<div id="outline-container-orgb93d9e9" class="outline-3">
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<div id="outline-container-org5c399ad" class="outline-3">
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<h3 id="orgb93d9e9"><span class="section-number-3">4.1</span> Type</h3>
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<h3 id="org5c399ad"><span class="section-number-3">4.1</span> Type</h3>
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<div class="outline-text-3" id="text-4-1">
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<div class="outline-text-3" id="text-4-1">
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<div class="org-src-container">
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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 class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
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@ -663,8 +663,8 @@ An atomic shell pair is an array of pairs of contracted shells.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org74b9b4a" class="outline-3">
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<div id="outline-container-orgaa52bf1" class="outline-3">
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<h3 id="org74b9b4a"><span class="section-number-3">4.2</span> Access</h3>
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<h3 id="orgaa52bf1"><span class="section-number-3">4.2</span> Access</h3>
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<div class="outline-text-3" id="text-4-2">
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<div class="outline-text-3" id="text-4-2">
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<div class="org-src-container">
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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">atomic_shell_a</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">Atomic_shell.</span>t
|
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|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_a</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">Atomic_shell.</span>t
|
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|
@ -731,8 +731,8 @@ An atomic shell pair is an array of pairs of contracted shells.
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</div>
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|
</div>
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</div>
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</div>
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<div id="outline-container-org0b5ef37" class="outline-3">
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<div id="outline-container-orgbc5c6ac" class="outline-3">
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|
<h3 id="org0b5ef37"><span class="section-number-3">4.3</span> Creation</h3>
|
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|
<h3 id="orgbc5c6ac"><span class="section-number-3">4.3</span> Creation</h3>
|
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|
<div class="outline-text-3" id="text-4-3">
|
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|
<div class="outline-text-3" id="text-4-3">
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|
<div class="org-src-container">
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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">?cutoff</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">Atomic_shell.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Atomic_shell.</span>t <span class="org-tuareg-font-lock-operator">-></span> t option
|
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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">?cutoff</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">Atomic_shell.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Atomic_shell.</span>t <span class="org-tuareg-font-lock-operator">-></span> t option
|
|
|
@ -765,8 +765,8 @@ If an atomic shell pair is not significant, sets the value to <code>None</code>.
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
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|
<div id="outline-container-orgfa1afa2" class="outline-3">
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|
<div id="outline-container-orgbbed8e3" class="outline-3">
|
|
|
|
<h3 id="orgfa1afa2"><span class="section-number-3">4.4</span> Printers</h3>
|
|
|
|
<h3 id="orgbbed8e3"><span class="section-number-3">4.4</span> Printers</h3>
|
|
|
|
<div class="outline-text-3" id="text-4-4">
|
|
|
|
<div class="outline-text-3" id="text-4-4">
|
|
|
|
<div class="org-src-container">
|
|
|
|
<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 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
|
|
|
@ -778,7 +778,7 @@ If an atomic shell pair is not significant, sets the value to <code>None</code>.
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
<div id="postamble" class="status">
|
|
|
|
<div id="postamble" class="status">
|
|
|
|
<p class="author">Author: Anthony Scemama</p>
|
|
|
|
<p class="author">Author: Anthony Scemama</p>
|
|
|
|
<p class="date">Created: 2022-11-07 Mon 11:28</p>
|
|
|
|
<p class="date">Created: 2023-04-20 Thu 12:08</p>
|
|
|
|
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
|
|
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
</body>
|
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|
</body>
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