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Atomic shell pair couple org
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<title>Atomic Orbitals</title>
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<title>Atomic Orbitals</title>
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@ -251,36 +251,36 @@
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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="#orgdad2461">1. Gaussian basis</a>
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<li><a href="#org2a03573">1. Gaussian basis</a>
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<ul>
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<ul>
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<li><a href="#org74f68e8">1.1. Type</a></li>
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<li><a href="#orge0b8bc4">1.1. Type</a></li>
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<li><a href="#orgfdc3c55">1.2. Access</a></li>
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<li><a href="#orgcc77f3c">1.2. Access</a></li>
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||||||
<li><a href="#org1c0d454">1.3. Computation</a></li>
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<li><a href="#orgcf498d9">1.3. Computation</a></li>
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<li><a href="#org79e7f88">1.4. Creation</a></li>
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<li><a href="#org2055d70">1.4. Creation</a></li>
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<li><a href="#org94dcdb9">1.5. Printers</a></li>
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<li><a href="#orge0a9e0f">1.5. 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="#orga689f4e">2. Basis</a>
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<li><a href="#org7d95757">2. Basis</a>
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<ul>
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<ul>
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<li><a href="#orgfd1c95a">2.1. Dimensions   <span class="tag"><span class="noexports">noexports</span></span></a></li>
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<li><a href="#org9729ac2">2.1. Dimensions   <span class="tag"><span class="noexports">noexports</span></span></a></li>
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<li><a href="#org3d84ea0">2.2. Polymorphic types</a></li>
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<li><a href="#org9a18f6b">2.2. Polymorphic types</a></li>
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<li><a href="#org709c411">2.3. Types</a></li>
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<li><a href="#org959a3bc">2.3. Types</a></li>
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<li><a href="#org963f093">2.4. Conversions</a></li>
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<li><a href="#org9986f87">2.4. Conversions</a></li>
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<li><a href="#org72dcc0e">2.5. Access</a></li>
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<li><a href="#org825a4be">2.5. Access</a></li>
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<li><a href="#org4161331">2.6. Printers</a></li>
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<li><a href="#org657865c">2.6. 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 class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-ocaml" id="org4eaf45c"><span class="org-string">"Atomic basis set"</span>
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<pre class="src src-ocaml" id="org5676495"><span class="org-string">"Atomic basis set"</span>
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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 id="outline-container-orgdad2461" class="outline-2">
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<div id="outline-container-org2a03573" class="outline-2">
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<h2 id="orgdad2461"><span class="section-number-2">1</span> Gaussian basis</h2>
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<h2 id="org2a03573"><span class="section-number-2">1</span> Gaussian basis</h2>
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<div class="outline-text-2" id="text-1">
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<div class="outline-text-2" id="text-1">
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<p>
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<p>
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Data structure for Gaussian Atomic Orbitals:
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Data structure for Gaussian Atomic Orbitals:
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@ -298,11 +298,11 @@ nucleus \(A\).
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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-org74f68e8" class="outline-3">
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<div id="outline-container-orge0b8bc4" class="outline-3">
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<h3 id="org74f68e8"><span class="section-number-3">1.1</span> Type</h3>
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<h3 id="orge0b8bc4"><span class="section-number-3">1.1</span> Type</h3>
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<div class="outline-text-3" id="text-1-1">
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<div class="outline-text-3" id="text-1-1">
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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" id="orga6cc859"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
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<pre class="src src-ocaml" id="org576c159"><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>
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<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Particles</span>
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<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Linear_algebra</span>
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<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Linear_algebra</span>
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<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Gaussian_integrals</span>
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<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Gaussian_integrals</span>
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@ -314,8 +314,8 @@ nucleus \(A\).
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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-orgfdc3c55" class="outline-3">
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<div id="outline-container-orgcc77f3c" class="outline-3">
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<h3 id="orgfdc3c55"><span class="section-number-3">1.2</span> Access</h3>
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<h3 id="orgcc77f3c"><span class="section-number-3">1.2</span> Access</h3>
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<div class="outline-text-3" id="text-1-2">
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<div class="outline-text-3" id="text-1-2">
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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">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">Gaussian.Basis.</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">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">Gaussian.Basis.</span>t
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@ -406,8 +406,8 @@ nucleus \(A\).
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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-org1c0d454" class="outline-3">
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<div id="outline-container-orgcf498d9" class="outline-3">
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<h3 id="org1c0d454"><span class="section-number-3">1.3</span> Computation</h3>
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<h3 id="orgcf498d9"><span class="section-number-3">1.3</span> Computation</h3>
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<div class="outline-text-3" id="text-1-3">
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<div class="outline-text-3" id="text-1-3">
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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">values</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">Coordinate.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Gaussian.Basis.</span>t <span class="org-tuareg-font-lock-module">Vector.</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">values</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">Coordinate.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Gaussian.Basis.</span>t <span class="org-tuareg-font-lock-module">Vector.</span>t
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@ -432,8 +432,8 @@ nucleus \(A\).
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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-org79e7f88" class="outline-3">
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<div id="outline-container-org2055d70" class="outline-3">
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<h3 id="org79e7f88"><span class="section-number-3">1.4</span> Creation</h3>
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<h3 id="org2055d70"><span class="section-number-3">1.4</span> Creation</h3>
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<div class="outline-text-3" id="text-1-4">
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<div class="outline-text-3" id="text-1-4">
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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">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">basis</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Gaussian.Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span>
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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">basis</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Gaussian.Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span>
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@ -456,15 +456,15 @@ Defaults:
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<li><code>cartesian</code> : <code>false</code></li>
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<li><code>cartesian</code> : <code>false</code></li>
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</ul>
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</ul>
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<pre class="example" id="org2cdf9ac">
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<pre class="example" id="org9015ed3">
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let b = Ao.Basis_gaussian.make ~basis nuclei ;;
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let b = Ao.Basis_gaussian.make ~basis nuclei ;;
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val b : Ao.Basis_gaussian.t = Gaussian Basis, spherical, 15 AOs
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val b : Ao.Basis_gaussian.t = Gaussian Basis, spherical, 15 AOs
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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 id="outline-container-org94dcdb9" class="outline-3">
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<div id="outline-container-orge0a9e0f" class="outline-3">
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<h3 id="org94dcdb9"><span class="section-number-3">1.5</span> Printers</h3>
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<h3 id="orge0a9e0f"><span class="section-number-3">1.5</span> Printers</h3>
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<div class="outline-text-3" id="text-1-5">
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<div class="outline-text-3" id="text-1-5">
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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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@ -474,23 +474,23 @@ val b : Ao.Basis_gaussian.t = Gaussian Basis, spherical, 15 AOs
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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-orga689f4e" class="outline-2">
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<div id="outline-container-org7d95757" class="outline-2">
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<h2 id="orga689f4e"><span class="section-number-2">2</span> Basis</h2>
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<h2 id="org7d95757"><span class="section-number-2">2</span> Basis</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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Data structure for Atomic Orbitals.
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Data structure for Atomic Orbitals.
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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-orgfd1c95a" class="outline-3">
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<div id="outline-container-org9729ac2" class="outline-3">
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<h3 id="orgfd1c95a"><span class="section-number-3">2.1</span> Dimensions   <span class="tag"><span class="noexports">noexports</span></span></h3>
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<h3 id="org9729ac2"><span class="section-number-3">2.1</span> Dimensions   <span class="tag"><span class="noexports">noexports</span></span></h3>
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</div>
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</div>
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<div id="outline-container-org3d84ea0" class="outline-3">
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<div id="outline-container-org9a18f6b" class="outline-3">
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<h3 id="org3d84ea0"><span class="section-number-3">2.2</span> Polymorphic types</h3>
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<h3 id="org9a18f6b"><span class="section-number-3">2.2</span> Polymorphic types</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" id="org8858f18"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span>
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<pre class="src src-ocaml" id="org99746e4"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</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">Unknown</span>
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<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Unknown</span>
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<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Gaussian</span> <span class="org-keyword">of</span> <span class="org-tuareg-font-lock-module">Basis_gaussian.</span>t
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<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Gaussian</span> <span class="org-keyword">of</span> <span class="org-tuareg-font-lock-module">Basis_gaussian.</span>t
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</pre>
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</pre>
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@ -498,8 +498,8 @@ Data structure for Atomic Orbitals.
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</div>
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</div>
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<div id="outline-container-org709c411" class="outline-3">
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<div id="outline-container-org959a3bc" class="outline-3">
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<h3 id="org709c411"><span class="section-number-3">2.3</span> Types</h3>
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<h3 id="org959a3bc"><span class="section-number-3">2.3</span> Types</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">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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@ -514,8 +514,8 @@ Data structure for Atomic Orbitals.
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</div>
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</div>
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<div id="outline-container-org963f093" class="outline-3">
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<div id="outline-container-org9986f87" class="outline-3">
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<h3 id="org963f093"><span class="section-number-3">2.4</span> Conversions</h3>
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<h3 id="org9986f87"><span class="section-number-3">2.4</span> Conversions</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">of_nuclei_and_basis_filename</span> <span class="org-tuareg-font-lock-operator">:</span>
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<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>
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@ -549,15 +549,15 @@ Defaults:
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<li><code>cartesian</code> : <code>false</code></li>
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<li><code>cartesian</code> : <code>false</code></li>
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</ul>
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</ul>
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<pre class="example" id="org8d860d9">
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<pre class="example" id="orgd8b19e0">
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let b = Ao.Basis.of_nuclei_and_basis_filename ~nuclei filename;;
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let b = Ao.Basis.of_nuclei_and_basis_filename ~nuclei filename;;
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val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
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val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
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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 id="outline-container-org72dcc0e" class="outline-3">
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<div id="outline-container-org825a4be" class="outline-3">
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<h3 id="org72dcc0e"><span class="section-number-3">2.5</span> Access</h3>
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<h3 id="org825a4be"><span class="section-number-3">2.5</span> Access</h3>
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<div class="outline-text-3" id="text-2-5">
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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">size</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
|
<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">-></span> int
|
||||||
|
|
@ -655,8 +655,8 @@ val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org4161331" class="outline-3">
|
<div id="outline-container-org657865c" class="outline-3">
|
||||||
<h3 id="org4161331"><span class="section-number-3">2.6</span> Printers</h3>
|
<h3 id="org657865c"><span class="section-number-3">2.6</span> Printers</h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<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
|
||||||
|
|
@ -668,7 +668,7 @@ val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
|
||||||
</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: 2021-01-04 Mon 23:51</p>
|
<p class="date">Created: 2021-01-07 Thu 09:10</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>
|
</body>
|
||||||
|
|
|
||||||
462
docs/common.html
462
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Load Diff
|
|
@ -3,7 +3,7 @@
|
||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-01-06 Wed 09:02 -->
|
<!-- 2021-01-07 Thu 09:20 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Gaussian</title>
|
<title>Gaussian</title>
|
||||||
|
|
@ -251,25 +251,33 @@
|
||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgab17fb9">1. Atomic shell</a>
|
<li><a href="#orgf2aa138">1. Atomic shell</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0ac793c">1.1. Type</a></li>
|
<li><a href="#org231e0f3">1.1. Type</a></li>
|
||||||
<li><a href="#org25b631d">1.2. Access</a></li>
|
<li><a href="#org40ab169">1.2. Access</a></li>
|
||||||
<li><a href="#org6a770e6">1.3. Creation</a></li>
|
<li><a href="#org6afcebe">1.3. Creation</a></li>
|
||||||
<li><a href="#orgfd4aeac">1.4. Printers</a></li>
|
<li><a href="#org11fa7e3">1.4. Printers</a></li>
|
||||||
|
</ul>
|
||||||
|
</li>
|
||||||
|
<li><a href="#org58ca204">2. Atomic shell pair couple</a>
|
||||||
|
<ul>
|
||||||
|
<li><a href="#org0ddc259">2.1. Type</a></li>
|
||||||
|
<li><a href="#org47743f8">2.2. Access</a></li>
|
||||||
|
<li><a href="#org704f15d">2.3. Creation</a></li>
|
||||||
|
<li><a href="#orge02d873">2.4. Printers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="orgbe48c1b"><span class="org-string">"Gaussian basis sets"</span>
|
<pre class="src src-ocaml" id="orga58af5b"><span class="org-string">"Gaussian basis sets"</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgab17fb9" class="outline-2">
|
<div id="outline-container-orgf2aa138" class="outline-2">
|
||||||
<h2 id="orgab17fb9"><span class="section-number-2">1</span> Atomic shell</h2>
|
<h2 id="orgf2aa138"><span class="section-number-2">1</span> Atomic shell</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Set of contracted Gaussians differing only by the powers of \(x\), \(y\) and \(z\), with a
|
Set of contracted Gaussians differing only by the powers of \(x\), \(y\) and \(z\), with a
|
||||||
|
|
@ -302,8 +310,8 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org0ac793c" class="outline-3">
|
<div id="outline-container-org231e0f3" class="outline-3">
|
||||||
<h3 id="org0ac793c"><span class="section-number-3">1.1</span> Type</h3>
|
<h3 id="org231e0f3"><span class="section-number-3">1.1</span> Type</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||||
|
|
@ -314,47 +322,20 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org25b631d" class="outline-3">
|
<div id="outline-container-org40ab169" class="outline-3">
|
||||||
<h3 id="org25b631d"><span class="section-number-3">1.2</span> Access</h3>
|
<h3 id="org40ab169"><span class="section-number-3">1.2</span> Access</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<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">index</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
|
<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
|
||||||
<span class="org-doc">(** Index in the basis set, represented as an array of contracted shells. *)</span>
|
|
||||||
|
|
||||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">center</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">Coordinate.</span>t
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">center</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">Coordinate.</span>t
|
||||||
<span class="org-doc">(** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %}. *)</span>
|
|
||||||
|
|
||||||
<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
|
|
||||||
<span class="org-doc">(** Total angular momentum : {% $l = n_x + n_y + n_z$ %}. *)</span>
|
|
||||||
|
|
||||||
<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">-></span> int
|
|
||||||
<span class="org-doc">(** Number of contracted functions, {% $n$ %} in the definition. *)</span>
|
|
||||||
|
|
||||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">contracted_shells</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">Contracted_shell.</span>t array
|
|
||||||
<span class="org-doc">(** Array of contracted gaussians *)</span>
|
|
||||||
|
|
||||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">exponents</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float array array
|
|
||||||
<span class="org-doc">(** Array of exponents {% $\alpha_{ij}$ %}. The first index is the index of</span>
|
|
||||||
<span class="org-doc"> the contracted function, and the second index is the index of the primitive.</span>
|
|
||||||
<span class="org-doc">*)</span>
|
|
||||||
|
|
||||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">coefficients</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float array array
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">coefficients</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float array array
|
||||||
<span class="org-doc">(** Array of contraction coefficients {% $d_{ij}$ %}. The first index is the index of</span>
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">contracted_shells</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">Contracted_shell.</span>t array
|
||||||
<span class="org-doc"> the contracted function, and the second index is the index of the primitive.</span>
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">exponents</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float array array
|
||||||
<span class="org-doc">*)</span>
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">index</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
|
||||||
|
|
||||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">normalizations</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float array array
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">normalizations</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float array array
|
||||||
<span class="org-doc">(** Normalization coefficients {% $\mathcal{N}_{ij}$ %}. The first index is the index of</span>
|
|
||||||
<span class="org-doc"> the contracted function, and the second index is the index of the primitive.</span>
|
|
||||||
<span class="org-doc">*)</span>
|
|
||||||
|
|
||||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">norm_scales</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float array
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">norm_scales</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float array
|
||||||
<span class="org-doc">(** Scaling factors {% $f(n_x,n_y,n_z)$ %}, given in the same order as</span>
|
|
||||||
<span class="org-doc"> [Angular_momentum.zkey_array ang_mom]. *)</span>
|
|
||||||
|
|
||||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">size_of_shell</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">size_of_shell</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
|
||||||
<span class="org-doc">(** Number of contracted functions in the shell: length of {!norm_coef_scale}. *)</span>
|
<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">-></span> int
|
||||||
|
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
@ -368,8 +349,8 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||||
</colgroup>
|
</colgroup>
|
||||||
<tbody>
|
<tbody>
|
||||||
<tr>
|
<tr>
|
||||||
<td class="org-left"><code>index</code></td>
|
<td class="org-left"><code>ang_mom</code></td>
|
||||||
<td class="org-left">Index in the basis set, represented as an array of contracted shells.</td>
|
<td class="org-left">Total angular momentum : \(l = n_x + n_y + n_z\).</td>
|
||||||
</tr>
|
</tr>
|
||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
|
|
@ -378,13 +359,8 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||||
</tr>
|
</tr>
|
||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
<td class="org-left"><code>ang_mom</code></td>
|
<td class="org-left"><code>coefficients</code></td>
|
||||||
<td class="org-left">Total angular momentum : \(l = n_x + n_y + n_z\).</td>
|
<td class="org-left">Array of contraction coefficients \(d_{ij}\). The first index is the index of the contracted function, and the second index is the index of the primitive.</td>
|
||||||
</tr>
|
|
||||||
|
|
||||||
<tr>
|
|
||||||
<td class="org-left"><code>size</code></td>
|
|
||||||
<td class="org-left">Number of contracted functions, \(n\) in the definition.</td>
|
|
||||||
</tr>
|
</tr>
|
||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
|
|
@ -398,8 +374,8 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||||
</tr>
|
</tr>
|
||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
<td class="org-left"><code>coefficients</code></td>
|
<td class="org-left"><code>index</code></td>
|
||||||
<td class="org-left">Array of contraction coefficients \(d_{ij}\). The first index is the index of the contracted function, and the second index is the index of the primitive.</td>
|
<td class="org-left">Index in the basis set, represented as an array of contracted shells.</td>
|
||||||
</tr>
|
</tr>
|
||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
|
|
@ -412,6 +388,11 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||||
<td class="org-left">Scaling factors \(f(n_x,n_y,n_z)\), given in the same order as <code>Angular_momentum.zkey_array ang_mom</code>.</td>
|
<td class="org-left">Scaling factors \(f(n_x,n_y,n_z)\), given in the same order as <code>Angular_momentum.zkey_array ang_mom</code>.</td>
|
||||||
</tr>
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>size</code></td>
|
||||||
|
<td class="org-left">Number of contracted functions, \(n\) in the definition.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
<td class="org-left"><code>size_of_shell</code></td>
|
<td class="org-left"><code>size_of_shell</code></td>
|
||||||
<td class="org-left">Number of contracted functions in the shell: length of <code>norm_coef_scale</code>.</td>
|
<td class="org-left">Number of contracted functions in the shell: length of <code>norm_coef_scale</code>.</td>
|
||||||
|
|
@ -419,21 +400,19 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
|
||||||
<pre class="example" id="org32dc57a">
|
<pre class="example" id="org8274839">
|
||||||
|
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6a770e6" class="outline-3">
|
<div id="outline-container-org6afcebe" class="outline-3">
|
||||||
<h3 id="org6a770e6"><span class="section-number-3">1.3</span> Creation</h3>
|
<h3 id="org6afcebe"><span class="section-number-3">1.3</span> Creation</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<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">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
|
<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
|
||||||
<span class="org-doc">(** Creates a contracted shell from a list of coefficients and primitives. *)</span>
|
|
||||||
|
|
||||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">with_index</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int <span class="org-tuareg-font-lock-operator">-></span> t
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">with_index</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int <span class="org-tuareg-font-lock-operator">-></span> t
|
||||||
<span class="org-doc">(** Returns a copy of the contracted shell with a modified index. *)</span>
|
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
@ -457,16 +436,171 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||||
</tr>
|
</tr>
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
|
||||||
<pre class="example" id="orgcab2544">
|
<div id="outline-container-org11fa7e3" class="outline-3">
|
||||||
|
<h3 id="org11fa7e3"><span class="section-number-3">1.4</span> Printers</h3>
|
||||||
|
<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">-></span> t <span class="org-tuareg-font-lock-operator">-></span> unit
|
||||||
|
</pre>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div id="outline-container-org58ca204" class="outline-2">
|
||||||
|
<h2 id="org58ca204"><span class="section-number-2">2</span> Atomic shell pair couple</h2>
|
||||||
|
<div class="outline-text-2" id="text-2">
|
||||||
|
<p>
|
||||||
|
An atomic shell pair couple is the cartesian product between two sets of functions, one
|
||||||
|
set over electron one and one set over electron two. Both sets are atomic shell
|
||||||
|
pairs.
|
||||||
|
</p>
|
||||||
|
|
||||||
|
<p>
|
||||||
|
These are usually called <i>shell quartets</i> in the literature, but we prefer to use
|
||||||
|
<i>pair</i> for two functions with the same electron, and <i>couple</i> for two functions
|
||||||
|
acting on different electrons, since they will be coupled by a two-electron operator.
|
||||||
|
</p>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
|
||||||
|
<div id="outline-container-org0ddc259" class="outline-3">
|
||||||
|
<h3 id="org0ddc259"><span class="section-number-3">2.1</span> Type</h3>
|
||||||
|
<div class="outline-text-3" id="text-2-1">
|
||||||
|
<div class="org-src-container">
|
||||||
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||||
|
|
||||||
|
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
|
||||||
|
</pre>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div id="outline-container-org47743f8" class="outline-3">
|
||||||
|
<h3 id="org47743f8"><span class="section-number-3">2.2</span> Access</h3>
|
||||||
|
<div class="outline-text-3" id="text-2-2">
|
||||||
|
<div class="org-src-container">
|
||||||
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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
|
||||||
|
<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
|
||||||
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_b</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
|
||||||
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_c</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
|
||||||
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_d</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
|
||||||
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_pair_p</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_pair.</span>t
|
||||||
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_pair_q</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_pair.</span>t
|
||||||
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">contracted_shell_pair_couples</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">Contracted_shell_pair_couple.</span>t list
|
||||||
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">monocentric</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> bool
|
||||||
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">norm_scales</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float array
|
||||||
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">zkey_array</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">Zkey.</span>t array
|
||||||
|
</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>ang_mom</code></td>
|
||||||
|
<td class="org-left">Total angular momentum of the shell pair couple: sum of the angular momenta of all the shells.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>atomic_shell_a</code></td>
|
||||||
|
<td class="org-left">Returns the first atomic shell of the first shell pair.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>atomic_shell_b</code></td>
|
||||||
|
<td class="org-left">Returns the second atomic shell of the first shell pair.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>atomic_shell_c</code></td>
|
||||||
|
<td class="org-left">Returns the first atomic shell of the second shell pair.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>atomic_shell_d</code></td>
|
||||||
|
<td class="org-left">Returns the second atomic shell of the second shell pair.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>atomic_shell_pair_p</code></td>
|
||||||
|
<td class="org-left">Returns the first atomic shell pair that was used to build the shell pair.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>atomic_shell_pair_q</code></td>
|
||||||
|
<td class="org-left">Returns the second atomic shell pair that was used to build the shell pair.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>contracted_shell_pair_couples</code></td>
|
||||||
|
<td class="org-left">Returns the list of significant contracted shell pair couples.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>monocentric</code></td>
|
||||||
|
<td class="org-left">True if all four atomic shells have the same center.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>norm_scales</code></td>
|
||||||
|
<td class="org-left">Scaling factors of normalization coefficients inside the shell. The ordering is the same as <code>zkey_array</code>.</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>zkey_array</code></td>
|
||||||
|
<td class="org-left">Returns the array of <code>Zkey.t</code> relative to the four shells of the shell pair couple.</td>
|
||||||
|
</tr>
|
||||||
|
</tbody>
|
||||||
|
</table>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div id="outline-container-org704f15d" class="outline-3">
|
||||||
|
<h3 id="org704f15d"><span class="section-number-3">2.3</span> Creation</h3>
|
||||||
|
<div class="outline-text-3" id="text-2-3">
|
||||||
|
<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">?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
|
||||||
|
</pre>
|
||||||
|
</div>
|
||||||
|
<p>
|
||||||
|
Default cutoff is \(\epsilon\).
|
||||||
|
</p>
|
||||||
|
|
||||||
|
<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>make</code></td>
|
||||||
|
<td class="org-left">Creates an atomic shell pair couple using two atomic shell pairs.</td>
|
||||||
|
</tr>
|
||||||
|
</tbody>
|
||||||
|
</table>
|
||||||
|
|
||||||
|
<pre class="example" id="org72b679b">
|
||||||
|
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfd4aeac" class="outline-3">
|
<div id="outline-container-orge02d873" class="outline-3">
|
||||||
<h3 id="orgfd4aeac"><span class="section-number-3">1.4</span> Printers</h3>
|
<h3 id="orge02d873"><span class="section-number-3">2.4</span> Printers</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<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
|
||||||
</pre>
|
</pre>
|
||||||
|
|
@ -477,7 +611,7 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||||
</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: 2021-01-06 Wed 09:02</p>
|
<p class="date">Created: 2021-01-07 Thu 09:20</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>
|
</body>
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-01-04 Mon 23:32 -->
|
<!-- 2021-01-07 Thu 09:10 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Gaussian integrals</title>
|
<title>Gaussian integrals</title>
|
||||||
|
|
@ -226,13 +226,13 @@
|
||||||
<div id="content">
|
<div id="content">
|
||||||
<h1 class="title">Gaussian integrals</h1>
|
<h1 class="title">Gaussian integrals</h1>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="orgd1995a6"><span class="org-string">"Integrals on the Gaussian basis sets"</span>
|
<pre class="src src-ocaml" id="org51c8dbc"><span class="org-string">"Integrals on the Gaussian basis sets"</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</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: 2021-01-04 Mon 23:32</p>
|
<p class="date">Created: 2021-01-07 Thu 09:10</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>
|
</body>
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-01-04 Mon 23:47 -->
|
<!-- 2021-01-07 Thu 09:10 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>QCaml documentation</title>
|
<title>QCaml documentation</title>
|
||||||
|
|
@ -229,12 +229,12 @@
|
||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8320997">1. Documentation of Modules</a></li>
|
<li><a href="#orgb829db3">1. Documentation of Modules</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="orgd9ea58a" class="figure">
|
<div id="orgdb65f9d" class="figure">
|
||||||
<p><img src="./chamo_bg.png" alt="chamo_bg.png" />
|
<p><img src="./chamo_bg.png" alt="chamo_bg.png" />
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
@ -259,8 +259,8 @@ This loads all the sub-libraries provided with QCaml, and installs
|
||||||
the pretty printers.
|
the pretty printers.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div id="outline-container-org8320997" class="outline-2">
|
<div id="outline-container-orgb829db3" class="outline-2">
|
||||||
<h2 id="org8320997"><span class="section-number-2">1</span> Documentation of Modules</h2>
|
<h2 id="orgb829db3"><span class="section-number-2">1</span> Documentation of Modules</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><a href="./ao.html">Ao</a></li>
|
<li><a href="./ao.html">Ao</a></li>
|
||||||
|
|
@ -281,7 +281,7 @@ the pretty printers.
|
||||||
</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: 2021-01-04 Mon 23:47</p>
|
<p class="date">Created: 2021-01-07 Thu 09:10</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>
|
</body>
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-01-04 Mon 23:32 -->
|
<!-- 2021-01-07 Thu 09:10 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Linear Algebra</title>
|
<title>Linear Algebra</title>
|
||||||
|
|
@ -226,13 +226,13 @@
|
||||||
<div id="content">
|
<div id="content">
|
||||||
<h1 class="title">Linear Algebra</h1>
|
<h1 class="title">Linear Algebra</h1>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="org5714b09"><span class="org-string">"Linear algebra utilities of QCaml libraries."</span>
|
<pre class="src src-ocaml" id="org768cba3"><span class="org-string">"Linear algebra utilities of QCaml libraries."</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</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: 2021-01-04 Mon 23:32</p>
|
<p class="date">Created: 2021-01-07 Thu 09:10</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>
|
</body>
|
||||||
|
|
|
||||||
42
docs/mo.html
42
docs/mo.html
|
|
@ -3,7 +3,7 @@
|
||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-01-04 Mon 23:32 -->
|
<!-- 2021-01-07 Thu 09:10 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Molecular orbitals</title>
|
<title>Molecular orbitals</title>
|
||||||
|
|
@ -229,36 +229,36 @@
|
||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd297c1e">1. Frozen core</a>
|
<li><a href="#org353e188">1. Frozen core</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgeb2eaff">1.1. Type</a></li>
|
<li><a href="#org80ba5eb">1.1. Type</a></li>
|
||||||
<li><a href="#org80a3f74">1.2. Creation</a></li>
|
<li><a href="#org313e780">1.2. Creation</a></li>
|
||||||
<li><a href="#orgc9563c7">1.3. Access</a></li>
|
<li><a href="#org7cd11a0">1.3. Access</a></li>
|
||||||
<li><a href="#orgb3d6d1d">1.4. Printers</a></li>
|
<li><a href="#org3333e7f">1.4. Printers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="org68f4583"><span class="org-string">"Molecular orbitals"</span>
|
<pre class="src src-ocaml" id="org51cf850"><span class="org-string">"Molecular orbitals"</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgd297c1e" class="outline-2">
|
<div id="outline-container-org353e188" class="outline-2">
|
||||||
<h2 id="orgd297c1e"><span class="section-number-2">1</span> Frozen core</h2>
|
<h2 id="org353e188"><span class="section-number-2">1</span> Frozen core</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Defines how the core electrons are frozen, for each atom.
|
Defines how the core electrons are frozen, for each atom.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgeb2eaff" class="outline-3">
|
<div id="outline-container-org80ba5eb" class="outline-3">
|
||||||
<h3 id="orgeb2eaff"><span class="section-number-3">1.1</span> Type</h3>
|
<h3 id="org80ba5eb"><span class="section-number-3">1.1</span> Type</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="orgec8a3c0"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">kind</span> <span class="org-tuareg-font-lock-operator">=</span>
|
<pre class="src src-ocaml" id="org5b3a866"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">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">All_electron</span>
|
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">All_electron</span>
|
||||||
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Small</span>
|
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Small</span>
|
||||||
<span class="org-tuareg-font-lock-operator">|</span> Large
|
<span class="org-tuareg-font-lock-operator">|</span> Large
|
||||||
|
|
@ -272,8 +272,8 @@ Defines how the core electrons are frozen, for each atom.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org80a3f74" class="outline-3">
|
<div id="outline-container-org313e780" class="outline-3">
|
||||||
<h3 id="org80a3f74"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="org313e780"><span class="section-number-3">1.2</span> Creation</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<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">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
|
<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
|
||||||
|
|
@ -309,7 +309,7 @@ Defines how the core electrons are frozen, for each atom.
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
|
||||||
<pre class="example" id="org2ee1cdc">
|
<pre class="example" id="orgc7e33cb">
|
||||||
let f = Frozen_core.(make Small nuclei) ;;
|
let f = Frozen_core.(make Small nuclei) ;;
|
||||||
val f : Frozen_core.t = [|0; 2; 2; 0|]
|
val f : Frozen_core.t = [|0; 2; 2; 0|]
|
||||||
|
|
||||||
|
|
@ -319,8 +319,8 @@ val f : Frozen_core.t = [|0; 2; 2; 0|]
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc9563c7" class="outline-3">
|
<div id="outline-container-org7cd11a0" class="outline-3">
|
||||||
<h3 id="orgc9563c7"><span class="section-number-3">1.3</span> Access</h3>
|
<h3 id="org7cd11a0"><span class="section-number-3">1.3</span> Access</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<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">num_elec</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
|
<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
|
||||||
|
|
@ -349,7 +349,7 @@ val f : Frozen_core.t = [|0; 2; 2; 0|]
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
|
||||||
<pre class="example" id="org2dbaeb1">
|
<pre class="example" id="orge7971ab">
|
||||||
Frozen_core.num_elec f ;;
|
Frozen_core.num_elec f ;;
|
||||||
- : int = 4
|
- : int = 4
|
||||||
|
|
||||||
|
|
@ -359,8 +359,8 @@ Frozen_core.num_mos f ;;
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb3d6d1d" class="outline-3">
|
<div id="outline-container-org3333e7f" class="outline-3">
|
||||||
<h3 id="orgb3d6d1d"><span class="section-number-3">1.4</span> Printers</h3>
|
<h3 id="org3333e7f"><span class="section-number-3">1.4</span> Printers</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<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
|
||||||
|
|
@ -372,7 +372,7 @@ Frozen_core.num_mos f ;;
|
||||||
</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: 2021-01-04 Mon 23:32</p>
|
<p class="date">Created: 2021-01-07 Thu 09:10</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>
|
</body>
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-01-04 Mon 23:32 -->
|
<!-- 2021-01-07 Thu 09:10 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Common</title>
|
<title>Common</title>
|
||||||
|
|
@ -251,75 +251,75 @@
|
||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd026c0b">1. Electrons</a>
|
<li><a href="#org4a56e32">1. Electrons</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org78fdf96">1.1. Type</a></li>
|
<li><a href="#orgdc40278">1.1. Type</a></li>
|
||||||
<li><a href="#orgfb45c28">1.2. Creation</a></li>
|
<li><a href="#org9bccf4d">1.2. Creation</a></li>
|
||||||
<li><a href="#orgf3d89c9">1.3. Access</a></li>
|
<li><a href="#org2a0877e">1.3. Access</a></li>
|
||||||
<li><a href="#orga3177e1">1.4. Printers</a></li>
|
<li><a href="#org5884747">1.4. Printers</a></li>
|
||||||
<li><a href="#org063ae8a">1.5. Tests</a></li>
|
<li><a href="#orga9ed18c">1.5. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org37e44c4">2. Element</a>
|
<li><a href="#org69713dc">2. Element</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org44a24ef">2.1. Type</a></li>
|
<li><a href="#org6215a28">2.1. Type</a></li>
|
||||||
<li><a href="#org3151341">2.2. Conversion</a></li>
|
<li><a href="#orge28cfdc">2.2. Conversion</a></li>
|
||||||
<li><a href="#orgd001261">2.3. Database information</a></li>
|
<li><a href="#orgc7c2a05">2.3. Database information</a></li>
|
||||||
<li><a href="#org94fee9c">2.4. Printers</a></li>
|
<li><a href="#org79cee24">2.4. Printers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfc124fd">3. Atomic mass</a></li>
|
<li><a href="#org1195826">3. Atomic mass</a></li>
|
||||||
<li><a href="#orgcd7e408">4. Nuclei</a>
|
<li><a href="#org8b815c1">4. Nuclei</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0691df2">4.1. Type</a></li>
|
<li><a href="#org7bba6ad">4.1. Type</a></li>
|
||||||
<li><a href="#org8e208d0">4.2. xyz file lexer/parser</a>
|
<li><a href="#org3a3515a">4.2. xyz file lexer/parser</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc268a5a">4.2.1. Lexer</a></li>
|
<li><a href="#org922119a">4.2.1. Lexer</a></li>
|
||||||
<li><a href="#orgde4d7fe">4.2.2. Parser</a></li>
|
<li><a href="#org915bfcd">4.2.2. Parser</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8e73084">4.3. Conversion</a></li>
|
<li><a href="#org04a93d0">4.3. Conversion</a></li>
|
||||||
<li><a href="#org4f3e29a">4.4. <span class="todo TODO">TODO</span> Query</a></li>
|
<li><a href="#org8a9faf6">4.4. <span class="todo TODO">TODO</span> Query</a></li>
|
||||||
<li><a href="#org2ee319b">4.5. Printers</a></li>
|
<li><a href="#orgca89a9a">4.5. Printers</a></li>
|
||||||
<li><a href="#org786f8b3">4.6. Tests</a></li>
|
<li><a href="#orgb58b45a">4.6. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org504bab1">5. Z-matrix</a>
|
<li><a href="#orge5eeeb2">5. Z-matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6d42fe8">5.1. Type</a></li>
|
<li><a href="#org25fe90a">5.1. Type</a></li>
|
||||||
<li><a href="#orgdd6e9d8">5.2. Conversion</a></li>
|
<li><a href="#org8691da7">5.2. Conversion</a></li>
|
||||||
<li><a href="#orgbeffa84">5.3. Printers</a></li>
|
<li><a href="#orgb88a055">5.3. Printers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="org1dcfffd"><span class="org-string">"Information relative to particles (electrons and nuclei)."</span>
|
<pre class="src src-ocaml" id="org3f026d7"><span class="org-string">"Information relative to particles (electrons and nuclei)."</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgd026c0b" class="outline-2">
|
<div id="outline-container-org4a56e32" class="outline-2">
|
||||||
<h2 id="orgd026c0b"><span class="section-number-2">1</span> Electrons</h2>
|
<h2 id="org4a56e32"><span class="section-number-2">1</span> Electrons</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Data structure which contains the number of α and β electrons.
|
Data structure which contains the number of α and β electrons.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org78fdf96" class="outline-3">
|
<div id="outline-container-orgdc40278" class="outline-3">
|
||||||
<h3 id="org78fdf96"><span class="section-number-3">1.1</span> Type</h3>
|
<h3 id="orgdc40278"><span class="section-number-3">1.1</span> Type</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="org1875bfe"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
<pre class="src src-ocaml" id="org1481732"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfb45c28" class="outline-3">
|
<div id="outline-container-org9bccf4d" class="outline-3">
|
||||||
<h3 id="orgfb45c28"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="org9bccf4d"><span class="section-number-3">1.2</span> Creation</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
|
||||||
|
|
@ -358,8 +358,8 @@ Data structure which contains the number of α and β electrons.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf3d89c9" class="outline-3">
|
<div id="outline-container-org2a0877e" class="outline-3">
|
||||||
<h3 id="orgf3d89c9"><span class="section-number-3">1.3</span> Access</h3>
|
<h3 id="org2a0877e"><span class="section-number-3">1.3</span> Access</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<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">charge</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">Charge.</span>t
|
<pre class="src src-ocaml"><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">-></span> <span class="org-tuareg-font-lock-module">Charge.</span>t
|
||||||
|
|
@ -408,8 +408,8 @@ Data structure which contains the number of α and β electrons.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga3177e1" class="outline-3">
|
<div id="outline-container-org5884747" class="outline-3">
|
||||||
<h3 id="orga3177e1"><span class="section-number-3">1.4</span> Printers</h3>
|
<h3 id="org5884747"><span class="section-number-3">1.4</span> Printers</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<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
|
||||||
|
|
@ -418,24 +418,24 @@ Data structure which contains the number of α and β electrons.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org063ae8a" class="outline-3">
|
<div id="outline-container-orga9ed18c" class="outline-3">
|
||||||
<h3 id="org063ae8a"><span class="section-number-3">1.5</span> Tests</h3>
|
<h3 id="orga9ed18c"><span class="section-number-3">1.5</span> Tests</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37e44c4" class="outline-2">
|
<div id="outline-container-org69713dc" class="outline-2">
|
||||||
<h2 id="org37e44c4"><span class="section-number-2">2</span> Element</h2>
|
<h2 id="org69713dc"><span class="section-number-2">2</span> Element</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
Chemical elements.
|
Chemical elements.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org44a24ef" class="outline-3">
|
<div id="outline-container-org6215a28" class="outline-3">
|
||||||
<h3 id="org44a24ef"><span class="section-number-3">2.1</span> Type</h3>
|
<h3 id="org6215a28"><span class="section-number-3">2.1</span> Type</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="orgbf03032"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span>
|
<pre class="src src-ocaml" id="org50fac02"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span>
|
||||||
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">X</span>
|
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">X</span>
|
||||||
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">H</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">He</span>
|
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">H</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">He</span>
|
||||||
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Li</span><span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Be</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">B</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">C</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">N</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">O</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">F</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Ne</span>
|
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Li</span><span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Be</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">B</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">C</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">N</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">O</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">F</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Ne</span>
|
||||||
|
|
@ -452,8 +452,8 @@ Chemical elements.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3151341" class="outline-3">
|
<div id="outline-container-orge28cfdc" class="outline-3">
|
||||||
<h3 id="org3151341"><span class="section-number-3">2.2</span> Conversion</h3>
|
<h3 id="orge28cfdc"><span class="section-number-3">2.2</span> Conversion</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<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">of_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
||||||
|
|
@ -514,7 +514,7 @@ Chemical elements.
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
|
||||||
<pre class="example" id="org9de730e">
|
<pre class="example" id="org49d5374">
|
||||||
Element.of_string "Fe" ;;
|
Element.of_string "Fe" ;;
|
||||||
- : Element.t = Particles.Element.Fe
|
- : Element.t = Particles.Element.Fe
|
||||||
|
|
||||||
|
|
@ -533,8 +533,8 @@ Element.(to_string Fe);;
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd001261" class="outline-3">
|
<div id="outline-container-orgc7c2a05" class="outline-3">
|
||||||
<h3 id="orgd001261"><span class="section-number-3">2.3</span> Database information</h3>
|
<h3 id="orgc7c2a05"><span class="section-number-3">2.3</span> Database information</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<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">covalent_radius</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">Non_negative_float.</span>t
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">covalent_radius</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">Non_negative_float.</span>t
|
||||||
|
|
@ -583,8 +583,8 @@ Element.(to_string Fe);;
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org94fee9c" class="outline-3">
|
<div id="outline-container-org79cee24" class="outline-3">
|
||||||
<h3 id="org94fee9c"><span class="section-number-3">2.4</span> Printers</h3>
|
<h3 id="org79cee24"><span class="section-number-3">2.4</span> Printers</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<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
|
||||||
|
|
@ -595,30 +595,30 @@ Element.(to_string Fe);;
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfc124fd" class="outline-2">
|
<div id="outline-container-org1195826" class="outline-2">
|
||||||
<h2 id="orgfc124fd"><span class="section-number-2">3</span> Atomic mass</h2>
|
<h2 id="org1195826"><span class="section-number-2">3</span> Atomic mass</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Atomic mass, a non-negative float.
|
Atomic mass, a non-negative float.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="orgbca64fa"><span class="org-tuareg-font-lock-governing">include</span> <span class="org-tuareg-font-lock-governing">module type of</span> <span class="org-tuareg-font-lock-module">Common.Non_negative_float</span>
|
<pre class="src src-ocaml" id="org0781dc6"><span class="org-tuareg-font-lock-governing">include</span> <span class="org-tuareg-font-lock-governing">module type of</span> <span class="org-tuareg-font-lock-module">Common.Non_negative_float</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcd7e408" class="outline-2">
|
<div id="outline-container-org8b815c1" class="outline-2">
|
||||||
<h2 id="orgcd7e408"><span class="section-number-2">4</span> Nuclei</h2>
|
<h2 id="org8b815c1"><span class="section-number-2">4</span> Nuclei</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0691df2" class="outline-3">
|
<div id="outline-container-org7bba6ad" class="outline-3">
|
||||||
<h3 id="org0691df2"><span class="section-number-3">4.1</span> Type</h3>
|
<h3 id="org7bba6ad"><span class="section-number-3">4.1</span> Type</h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="org0668b4e"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
|
<pre class="src src-ocaml" id="orgce6c71b"><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">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span> <span class="org-tuareg-font-lock-operator">(</span><span class="org-tuareg-font-lock-module">Element.</span>t <span class="org-tuareg-font-lock-operator">*</span> <span class="org-tuareg-font-lock-module">Coordinate.</span>t<span class="org-tuareg-font-lock-operator">)</span> array
|
<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span> <span class="org-tuareg-font-lock-operator">(</span><span class="org-tuareg-font-lock-module">Element.</span>t <span class="org-tuareg-font-lock-operator">*</span> <span class="org-tuareg-font-lock-module">Coordinate.</span>t<span class="org-tuareg-font-lock-operator">)</span> array
|
||||||
</pre>
|
</pre>
|
||||||
|
|
@ -626,12 +626,12 @@ Atomic mass, a non-negative float.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8e208d0" class="outline-3">
|
<div id="outline-container-org3a3515a" class="outline-3">
|
||||||
<h3 id="org8e208d0"><span class="section-number-3">4.2</span> xyz file lexer/parser</h3>
|
<h3 id="org3a3515a"><span class="section-number-3">4.2</span> xyz file lexer/parser</h3>
|
||||||
<div class="outline-text-3" id="text-4-2">
|
<div class="outline-text-3" id="text-4-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc268a5a" class="outline-4">
|
<div id="outline-container-org922119a" class="outline-4">
|
||||||
<h4 id="orgc268a5a"><span class="section-number-4">4.2.1</span> Lexer</h4>
|
<h4 id="org922119a"><span class="section-number-4">4.2.1</span> Lexer</h4>
|
||||||
<div class="outline-text-4" id="text-4-2-1">
|
<div class="outline-text-4" id="text-4-2-1">
|
||||||
<p>
|
<p>
|
||||||
<code>nuclei_lexer.mll</code> contains the description of the lexemes used in
|
<code>nuclei_lexer.mll</code> contains the description of the lexemes used in
|
||||||
|
|
@ -684,8 +684,8 @@ rule read_all <span class="org-tuareg-font-lock-operator">=</span> parse
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgde4d7fe" class="outline-4">
|
<div id="outline-container-org915bfcd" class="outline-4">
|
||||||
<h4 id="orgde4d7fe"><span class="section-number-4">4.2.2</span> Parser</h4>
|
<h4 id="org915bfcd"><span class="section-number-4">4.2.2</span> Parser</h4>
|
||||||
<div class="outline-text-4" id="text-4-2-2">
|
<div class="outline-text-4" id="text-4-2-2">
|
||||||
<p>
|
<p>
|
||||||
<code>xyz_parser.mly</code> parses nuclear coordinates in xyz format.
|
<code>xyz_parser.mly</code> parses nuclear coordinates in xyz format.
|
||||||
|
|
@ -804,8 +804,8 @@ an <code>xyz_file</code> data structure.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8e73084" class="outline-3">
|
<div id="outline-container-org04a93d0" class="outline-3">
|
||||||
<h3 id="org8e73084"><span class="section-number-3">4.3</span> Conversion</h3>
|
<h3 id="org04a93d0"><span class="section-number-3">4.3</span> Conversion</h3>
|
||||||
<div class="outline-text-3" id="text-4-3">
|
<div class="outline-text-3" id="text-4-3">
|
||||||
<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">of_xyz_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_xyz_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
||||||
|
|
@ -864,8 +864,8 @@ an <code>xyz_file</code> data structure.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4f3e29a" class="outline-3">
|
<div id="outline-container-org8a9faf6" class="outline-3">
|
||||||
<h3 id="org4f3e29a"><span class="section-number-3">4.4</span> <span class="todo TODO">TODO</span> Query</h3>
|
<h3 id="org8a9faf6"><span class="section-number-3">4.4</span> <span class="todo TODO">TODO</span> Query</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">formula</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> string
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">formula</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> string
|
||||||
|
|
@ -914,8 +914,8 @@ an <code>xyz_file</code> data structure.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2ee319b" class="outline-3">
|
<div id="outline-container-orgca89a9a" class="outline-3">
|
||||||
<h3 id="org2ee319b"><span class="section-number-3">4.5</span> Printers</h3>
|
<h3 id="orgca89a9a"><span class="section-number-3">4.5</span> Printers</h3>
|
||||||
<div class="outline-text-3" id="text-4-5">
|
<div class="outline-text-3" id="text-4-5">
|
||||||
<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
|
||||||
|
|
@ -924,31 +924,31 @@ an <code>xyz_file</code> data structure.
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org786f8b3" class="outline-3">
|
<div id="outline-container-orgb58b45a" class="outline-3">
|
||||||
<h3 id="org786f8b3"><span class="section-number-3">4.6</span> Tests</h3>
|
<h3 id="orgb58b45a"><span class="section-number-3">4.6</span> Tests</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org504bab1" class="outline-2">
|
<div id="outline-container-orge5eeeb2" class="outline-2">
|
||||||
<h2 id="org504bab1"><span class="section-number-2">5</span> Z-matrix</h2>
|
<h2 id="orge5eeeb2"><span class="section-number-2">5</span> Z-matrix</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
<p>
|
<p>
|
||||||
Z-matrix representation of nuclear coordinates.
|
Z-matrix representation of nuclear coordinates.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6d42fe8" class="outline-3">
|
<div id="outline-container-org25fe90a" class="outline-3">
|
||||||
<h3 id="org6d42fe8"><span class="section-number-3">5.1</span> Type</h3>
|
<h3 id="org25fe90a"><span class="section-number-3">5.1</span> Type</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="orga11fab8"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
<pre class="src src-ocaml" id="org759389e"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdd6e9d8" class="outline-3">
|
<div id="outline-container-org8691da7" class="outline-3">
|
||||||
<h3 id="orgdd6e9d8"><span class="section-number-3">5.2</span> Conversion</h3>
|
<h3 id="org8691da7"><span class="section-number-3">5.2</span> Conversion</h3>
|
||||||
<div class="outline-text-3" id="text-5-2">
|
<div class="outline-text-3" id="text-5-2">
|
||||||
<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">of_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
||||||
|
|
@ -983,7 +983,7 @@ Z-matrix representation of nuclear coordinates.
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
|
||||||
<pre class="example" id="org3091e3e">
|
<pre class="example" id="orgab6c45a">
|
||||||
let zmt = Zmatrix.of_string "
|
let zmt = Zmatrix.of_string "
|
||||||
n
|
n
|
||||||
n 1 nn
|
n 1 nn
|
||||||
|
|
@ -1028,8 +1028,8 @@ H -0.568803 -0.793910 1.726048"
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgbeffa84" class="outline-3">
|
<div id="outline-container-orgb88a055" class="outline-3">
|
||||||
<h3 id="orgbeffa84"><span class="section-number-3">5.3</span> Printers</h3>
|
<h3 id="orgb88a055"><span class="section-number-3">5.3</span> Printers</h3>
|
||||||
<div class="outline-text-3" id="text-5-3">
|
<div class="outline-text-3" id="text-5-3">
|
||||||
<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
|
||||||
|
|
@ -1041,7 +1041,7 @@ H -0.568803 -0.793910 1.726048"
|
||||||
</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: 2021-01-04 Mon 23:32</p>
|
<p class="date">Created: 2021-01-07 Thu 09:10</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>
|
</body>
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-01-04 Mon 23:32 -->
|
<!-- 2021-01-07 Thu 09:10 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Perturbation</title>
|
<title>Perturbation</title>
|
||||||
|
|
@ -229,31 +229,31 @@
|
||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf1e9352">1. MP2</a>
|
<li><a href="#org92cb6cc">1. MP2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgca78e95">1.1. Type</a></li>
|
<li><a href="#org6070c92">1.1. Type</a></li>
|
||||||
<li><a href="#orgf79c50f">1.2. Creation</a></li>
|
<li><a href="#org1425a1d">1.2. Creation</a></li>
|
||||||
<li><a href="#org581cae2">1.3. Access</a></li>
|
<li><a href="#org5bca821">1.3. Access</a></li>
|
||||||
<li><a href="#org1216130">1.4. Printers</a></li>
|
<li><a href="#orgc5aaf2b">1.4. Printers</a></li>
|
||||||
<li><a href="#org8d007c7">1.5. Tests</a></li>
|
<li><a href="#org4355fa2">1.5. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="orgf8d8b0a"><span class="org-string">"Perturbation theory"</span>
|
<pre class="src src-ocaml" id="org3f49b15"><span class="org-string">"Perturbation theory"</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgf1e9352" class="outline-2">
|
<div id="outline-container-org92cb6cc" class="outline-2">
|
||||||
<h2 id="orgf1e9352"><span class="section-number-2">1</span> MP2</h2>
|
<h2 id="org92cb6cc"><span class="section-number-2">1</span> MP2</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgca78e95" class="outline-3">
|
<div id="outline-container-org6070c92" class="outline-3">
|
||||||
<h3 id="orgca78e95"><span class="section-number-3">1.1</span> Type</h3>
|
<h3 id="org6070c92"><span class="section-number-3">1.1</span> Type</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||||
|
|
@ -262,8 +262,8 @@
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf79c50f" class="outline-3">
|
<div id="outline-container-org1425a1d" class="outline-3">
|
||||||
<h3 id="orgf79c50f"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="org1425a1d"><span class="section-number-3">1.2</span> Creation</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<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">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">frozen_core</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Mo.Frozen_core.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Mo.Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
|
<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">frozen_core</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Mo.Frozen_core.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Mo.Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
|
||||||
|
|
@ -286,7 +286,7 @@
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
|
||||||
<pre class="example" id="org75b4482">
|
<pre class="example" id="orgb8185ad">
|
||||||
let mp2 =
|
let mp2 =
|
||||||
Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
|
Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
|
||||||
;;
|
;;
|
||||||
|
|
@ -295,8 +295,8 @@ val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org581cae2" class="outline-3">
|
<div id="outline-container-org5bca821" class="outline-3">
|
||||||
<h3 id="org581cae2"><span class="section-number-3">1.3</span> Access</h3>
|
<h3 id="org5bca821"><span class="section-number-3">1.3</span> Access</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<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">energy</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">energy</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float
|
||||||
|
|
@ -331,14 +331,14 @@ val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
|
||||||
<pre class="example" id="org36fac7f">
|
<pre class="example" id="orgc7da836">
|
||||||
|
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1216130" class="outline-3">
|
<div id="outline-container-orgc5aaf2b" class="outline-3">
|
||||||
<h3 id="org1216130"><span class="section-number-3">1.4</span> Printers</h3>
|
<h3 id="orgc5aaf2b"><span class="section-number-3">1.4</span> Printers</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<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
|
||||||
|
|
@ -347,14 +347,14 @@ val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8d007c7" class="outline-3">
|
<div id="outline-container-org4355fa2" class="outline-3">
|
||||||
<h3 id="org8d007c7"><span class="section-number-3">1.5</span> Tests</h3>
|
<h3 id="org4355fa2"><span class="section-number-3">1.5</span> Tests</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</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: 2021-01-04 Mon 23:32</p>
|
<p class="date">Created: 2021-01-07 Thu 09:10</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>
|
</body>
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-01-06 Wed 09:03 -->
|
<!-- 2021-01-07 Thu 09:20 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Top-level</title>
|
<title>Top-level</title>
|
||||||
|
|
@ -226,13 +226,13 @@
|
||||||
<div id="content">
|
<div id="content">
|
||||||
<h1 class="title">Top-level</h1>
|
<h1 class="title">Top-level</h1>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-ocaml" id="org6726456"><span class="org-string">"Installs pretty printers for top-level."</span>
|
<pre class="src src-ocaml" id="org1883438"><span class="org-string">"Installs pretty printers for top-level."</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</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: 2021-01-06 Wed 09:03</p>
|
<p class="date">Created: 2021-01-07 Thu 09:20</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>
|
</body>
|
||||||
|
|
|
||||||
|
|
@ -66,54 +66,27 @@ module Cs = Contracted_shell
|
||||||
** Access
|
** Access
|
||||||
|
|
||||||
#+begin_src ocaml :tangle (eval mli)
|
#+begin_src ocaml :tangle (eval mli)
|
||||||
val index : t -> int
|
|
||||||
(** Index in the basis set, represented as an array of contracted shells. *)
|
|
||||||
|
|
||||||
val center : t -> Coordinate.t
|
|
||||||
(** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %}. *)
|
|
||||||
|
|
||||||
val ang_mom : t -> Angular_momentum.t
|
val ang_mom : t -> Angular_momentum.t
|
||||||
(** Total angular momentum : {% $l = n_x + n_y + n_z$ %}. *)
|
val center : t -> Coordinate.t
|
||||||
|
|
||||||
val size : t -> int
|
|
||||||
(** Number of contracted functions, {% $n$ %} in the definition. *)
|
|
||||||
|
|
||||||
val contracted_shells: t -> Contracted_shell.t array
|
|
||||||
(** Array of contracted gaussians *)
|
|
||||||
|
|
||||||
val exponents : t -> float array array
|
|
||||||
(** Array of exponents {% $\alpha_{ij}$ %}. The first index is the index of
|
|
||||||
the contracted function, and the second index is the index of the primitive.
|
|
||||||
*)
|
|
||||||
|
|
||||||
val coefficients : t -> float array array
|
val coefficients : t -> float array array
|
||||||
(** Array of contraction coefficients {% $d_{ij}$ %}. The first index is the index of
|
val contracted_shells : t -> Contracted_shell.t array
|
||||||
the contracted function, and the second index is the index of the primitive.
|
val exponents : t -> float array array
|
||||||
*)
|
val index : t -> int
|
||||||
|
|
||||||
val normalizations : t -> float array array
|
val normalizations : t -> float array array
|
||||||
(** Normalization coefficients {% $\mathcal{N}_{ij}$ %}. The first index is the index of
|
|
||||||
the contracted function, and the second index is the index of the primitive.
|
|
||||||
*)
|
|
||||||
|
|
||||||
val norm_scales : t -> float array
|
val norm_scales : t -> float array
|
||||||
(** Scaling factors {% $f(n_x,n_y,n_z)$ %}, given in the same order as
|
|
||||||
[Angular_momentum.zkey_array ang_mom]. *)
|
|
||||||
|
|
||||||
val size_of_shell : t -> int
|
val size_of_shell : t -> int
|
||||||
(** Number of contracted functions in the shell: length of {!norm_coef_scale}. *)
|
val size : t -> int
|
||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
| ~index~ | Index in the basis set, represented as an array of contracted shells. |
|
|
||||||
| ~center~ | Coordinate of the center $\mathbf{A} = (X_A,Y_A,Z_A)$. |
|
|
||||||
| ~ang_mom~ | Total angular momentum : $l = n_x + n_y + n_z$. |
|
| ~ang_mom~ | Total angular momentum : $l = n_x + n_y + n_z$. |
|
||||||
| ~size~ | Number of contracted functions, $n$ in the definition. |
|
| ~center~ | Coordinate of the center $\mathbf{A} = (X_A,Y_A,Z_A)$. |
|
||||||
|
| ~coefficients~ | Array of contraction coefficients $d_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
||||||
| ~contracted_shells:~ | Array of contracted gaussians |
|
| ~contracted_shells:~ | Array of contracted gaussians |
|
||||||
| ~exponents~ | Array of exponents $\alpha_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
| ~exponents~ | Array of exponents $\alpha_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
||||||
| ~coefficients~ | Array of contraction coefficients $d_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
| ~index~ | Index in the basis set, represented as an array of contracted shells. |
|
||||||
| ~normalizations~ | Normalization coefficients $\mathcal{N}_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
| ~normalizations~ | Normalization coefficients $\mathcal{N}_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
||||||
| ~norm_scales~ | Scaling factors $f(n_x,n_y,n_z)$, given in the same order as ~Angular_momentum.zkey_array ang_mom~. |
|
| ~norm_scales~ | Scaling factors $f(n_x,n_y,n_z)$, given in the same order as ~Angular_momentum.zkey_array ang_mom~. |
|
||||||
|
| ~size~ | Number of contracted functions, $n$ in the definition. |
|
||||||
| ~size_of_shell~ | Number of contracted functions in the shell: length of ~norm_coef_scale~. |
|
| ~size_of_shell~ | Number of contracted functions in the shell: length of ~norm_coef_scale~. |
|
||||||
|
|
||||||
#+begin_example
|
#+begin_example
|
||||||
|
|
@ -121,44 +94,29 @@ val size_of_shell : t -> int
|
||||||
#+end_example
|
#+end_example
|
||||||
|
|
||||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||||
let exponents x = x.expo
|
let ang_mom t = t.ang_mom
|
||||||
|
let center t = t.center
|
||||||
let coefficients x = x.coef
|
let coefficients t = t.coef
|
||||||
|
let contracted_shells t = t.contr
|
||||||
let center x = x.center
|
let exponents t = t.expo
|
||||||
|
let index t = t.index
|
||||||
let ang_mom x = x.ang_mom
|
let normalizations t = t.norm_coef
|
||||||
|
let norm_scales t = t.norm_coef_scale
|
||||||
let size x = Array.length x.contr
|
let size_of_shell t = Array.length t.norm_coef_scale
|
||||||
|
let size t = Array.length t.contr
|
||||||
let normalizations x = x.norm_coef
|
|
||||||
|
|
||||||
let norm_scales x = x.norm_coef_scale
|
|
||||||
|
|
||||||
let index x = x.index
|
|
||||||
|
|
||||||
let size_of_shell x = Array.length x.norm_coef_scale
|
|
||||||
|
|
||||||
let contracted_shells x = x.contr
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
** Creation
|
** Creation
|
||||||
|
|
||||||
#+begin_src ocaml :tangle (eval mli)
|
#+begin_src ocaml :tangle (eval mli)
|
||||||
val make : ?index:int -> Contracted_shell.t array -> t
|
val make : ?index:int -> Contracted_shell.t array -> t
|
||||||
(** Creates a contracted shell from a list of coefficients and primitives. *)
|
|
||||||
|
|
||||||
val with_index : t -> int -> t
|
val with_index : t -> int -> t
|
||||||
(** Returns a copy of the contracted shell with a modified index. *)
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
| ~make~ | Creates a contracted shell from a list of coefficients and primitives. |
|
| ~make~ | Creates a contracted shell from a list of coefficients and primitives. |
|
||||||
| ~with_index~ | Returns a copy of the contracted shell with a modified index. |
|
| ~with_index~ | Returns a copy of the contracted shell with a modified index. |
|
||||||
|
|
||||||
#+begin_example
|
|
||||||
|
|
||||||
#+end_example
|
|
||||||
|
|
||||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||||
let make ?(index=0) contr =
|
let make ?(index=0) contr =
|
||||||
assert (Array.length contr > 0);
|
assert (Array.length contr > 0);
|
||||||
|
|
|
||||||
168
gaussian/atomic_shell_pair_couple.org
Normal file
168
gaussian/atomic_shell_pair_couple.org
Normal file
|
|
@ -0,0 +1,168 @@
|
||||||
|
#+begin_src elisp tangle: no :results none :exports none
|
||||||
|
(setq pwd (file-name-directory buffer-file-name))
|
||||||
|
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||||
|
(setq lib (concat pwd "lib/"))
|
||||||
|
(setq testdir (concat pwd "test/"))
|
||||||
|
(setq mli (concat lib name ".mli"))
|
||||||
|
(setq ml (concat lib name ".ml"))
|
||||||
|
(setq test-ml (concat testdir name ".ml"))
|
||||||
|
(org-babel-tangle)
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
* Atomic shell pair couple
|
||||||
|
:PROPERTIES:
|
||||||
|
:header-args: :noweb yes :comments both
|
||||||
|
:END:
|
||||||
|
|
||||||
|
An atomic shell pair couple is the cartesian product between two sets of functions, one
|
||||||
|
set over electron one and one set over electron two. Both sets are atomic shell
|
||||||
|
pairs.
|
||||||
|
|
||||||
|
These are usually called /shell quartets/ in the literature, but we prefer to use
|
||||||
|
/pair/ for two functions with the same electron, and /couple/ for two functions
|
||||||
|
acting on different electrons, since they will be coupled by a two-electron operator.
|
||||||
|
|
||||||
|
|
||||||
|
** Type
|
||||||
|
|
||||||
|
#+begin_src ocaml :tangle (eval mli)
|
||||||
|
type t
|
||||||
|
|
||||||
|
open Common
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||||
|
open Common
|
||||||
|
|
||||||
|
type t =
|
||||||
|
{
|
||||||
|
contracted_shell_pair_couples : Contracted_shell_pair_couple.t list ;
|
||||||
|
atomic_shell_pair_p: Atomic_shell_pair.t ;
|
||||||
|
atomic_shell_pair_q: Atomic_shell_pair.t ;
|
||||||
|
atomic_shell_a : Atomic_shell.t ;
|
||||||
|
atomic_shell_b : Atomic_shell.t ;
|
||||||
|
atomic_shell_c : Atomic_shell.t ;
|
||||||
|
atomic_shell_d : Atomic_shell.t ;
|
||||||
|
ang_mom : Angular_momentum.t ;
|
||||||
|
}
|
||||||
|
|
||||||
|
module Am = Angular_momentum
|
||||||
|
module Co = Coordinate
|
||||||
|
module As = Atomic_shell
|
||||||
|
module Asp = Atomic_shell_pair
|
||||||
|
module Cspc = Contracted_shell_pair_couple
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
** Access
|
||||||
|
|
||||||
|
#+begin_src ocaml :tangle (eval mli)
|
||||||
|
val ang_mom : t -> Angular_momentum.t
|
||||||
|
val atomic_shell_a : t -> Atomic_shell.t
|
||||||
|
val atomic_shell_b : t -> Atomic_shell.t
|
||||||
|
val atomic_shell_c : t -> Atomic_shell.t
|
||||||
|
val atomic_shell_d : t -> Atomic_shell.t
|
||||||
|
val atomic_shell_pair_p : t -> Atomic_shell_pair.t
|
||||||
|
val atomic_shell_pair_q : t -> Atomic_shell_pair.t
|
||||||
|
val contracted_shell_pair_couples : t -> Contracted_shell_pair_couple.t list
|
||||||
|
val monocentric : t -> bool
|
||||||
|
val norm_scales : t -> float array
|
||||||
|
val zkey_array : t -> Zkey.t array
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
| ~ang_mom~ | Total angular momentum of the shell pair couple: sum of the angular momenta of all the shells. |
|
||||||
|
| ~atomic_shell_a~ | Returns the first atomic shell of the first shell pair. |
|
||||||
|
| ~atomic_shell_b~ | Returns the second atomic shell of the first shell pair. |
|
||||||
|
| ~atomic_shell_c~ | Returns the first atomic shell of the second shell pair. |
|
||||||
|
| ~atomic_shell_d~ | Returns the second atomic shell of the second shell pair. |
|
||||||
|
| ~atomic_shell_pair_p~ | Returns the first atomic shell pair that was used to build the shell pair. |
|
||||||
|
| ~atomic_shell_pair_q~ | Returns the second atomic shell pair that was used to build the shell pair. |
|
||||||
|
| ~contracted_shell_pair_couples~ | Returns the list of significant contracted shell pair couples. |
|
||||||
|
| ~monocentric~ | True if all four atomic shells have the same center. |
|
||||||
|
| ~norm_scales~ | Scaling factors of normalization coefficients inside the shell. The ordering is the same as ~zkey_array~. |
|
||||||
|
| ~zkey_array~ | Returns the array of ~Zkey.t~ relative to the four shells of the shell pair couple. |
|
||||||
|
|
||||||
|
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||||
|
let contracted_shell_pair_couples t = t.contracted_shell_pair_couples
|
||||||
|
|
||||||
|
let monocentric t =
|
||||||
|
Asp.monocentric t.atomic_shell_pair_p && Asp.monocentric t.atomic_shell_pair_q &&
|
||||||
|
As.center (Asp.atomic_shell_a t.atomic_shell_pair_p) = As.center (Asp.atomic_shell_a t.atomic_shell_pair_q)
|
||||||
|
|
||||||
|
|
||||||
|
let ang_mom t = t.ang_mom
|
||||||
|
|
||||||
|
let atomic_shell_pair_p t = t.atomic_shell_pair_p
|
||||||
|
let atomic_shell_pair_q t = t.atomic_shell_pair_q
|
||||||
|
|
||||||
|
let atomic_shell_a t = t.atomic_shell_a
|
||||||
|
let atomic_shell_b t = t.atomic_shell_b
|
||||||
|
let atomic_shell_c t = t.atomic_shell_c
|
||||||
|
let atomic_shell_d t = t.atomic_shell_d
|
||||||
|
|
||||||
|
|
||||||
|
let zkey_array t =
|
||||||
|
match t.contracted_shell_pair_couples with
|
||||||
|
| f::_ -> Cspc.zkey_array f
|
||||||
|
| _ -> invalid_arg "AtomicShellPairCouple.zkey_array"
|
||||||
|
|
||||||
|
let norm_scales t =
|
||||||
|
match t.contracted_shell_pair_couples with
|
||||||
|
| f::_ -> Cspc.norm_scales f
|
||||||
|
| _ -> invalid_arg "AtomicShellPairCouple.norm_scales"
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
** Creation
|
||||||
|
|
||||||
|
#+begin_src ocaml :tangle (eval mli)
|
||||||
|
val make : ?cutoff:float -> Atomic_shell_pair.t -> Atomic_shell_pair.t -> t option
|
||||||
|
#+end_src
|
||||||
|
Default cutoff is $\epsilon$.
|
||||||
|
|
||||||
|
| ~make~ | Creates an atomic shell pair couple using two atomic shell pairs. |
|
||||||
|
|
||||||
|
#+begin_example
|
||||||
|
|
||||||
|
#+end_example
|
||||||
|
|
||||||
|
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||||
|
let make ?(cutoff=Constants.epsilon) atomic_shell_pair_p atomic_shell_pair_q =
|
||||||
|
let ang_mom =
|
||||||
|
Am.(Asp.ang_mom atomic_shell_pair_p + Asp.ang_mom atomic_shell_pair_q)
|
||||||
|
in
|
||||||
|
let atomic_shell_a = Asp.atomic_shell_a atomic_shell_pair_p
|
||||||
|
and atomic_shell_b = Asp.atomic_shell_b atomic_shell_pair_p
|
||||||
|
and atomic_shell_c = Asp.atomic_shell_a atomic_shell_pair_q
|
||||||
|
and atomic_shell_d = Asp.atomic_shell_b atomic_shell_pair_q
|
||||||
|
in
|
||||||
|
let contracted_shell_pair_couples =
|
||||||
|
List.concat_map (fun ap_ab ->
|
||||||
|
List.map (fun ap_cd ->
|
||||||
|
Cspc.make ~cutoff ap_ab ap_cd
|
||||||
|
) (Asp.contracted_shell_pairs atomic_shell_pair_q)
|
||||||
|
) (Asp.contracted_shell_pairs atomic_shell_pair_p)
|
||||||
|
|> Util.list_some
|
||||||
|
in
|
||||||
|
match contracted_shell_pair_couples with
|
||||||
|
| [] -> None
|
||||||
|
| _ -> Some { atomic_shell_pair_p ; atomic_shell_pair_q ; ang_mom ;
|
||||||
|
atomic_shell_a ; atomic_shell_b ; atomic_shell_c ; atomic_shell_d ;
|
||||||
|
contracted_shell_pair_couples ;
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
|
** Printers
|
||||||
|
|
||||||
|
#+begin_src ocaml :tangle (eval mli)
|
||||||
|
val pp : Format.formatter -> t -> unit
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||||
|
let pp ppf t =
|
||||||
|
Format.fprintf ppf "[(%d,%d),(%d,%d)]"
|
||||||
|
(Atomic_shell.index t.atomic_shell_a)
|
||||||
|
(Atomic_shell.index t.atomic_shell_b)
|
||||||
|
(Atomic_shell.index t.atomic_shell_c)
|
||||||
|
(Atomic_shell.index t.atomic_shell_d)
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
|
@ -19,15 +19,15 @@ module Cs = Contracted_shell
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
(* | ~index~ | Index in the basis set, represented as an array of contracted shells. |
|
(* | ~ang_mom~ | Total angular momentum : $l = n_x + n_y + n_z$. |
|
||||||
* | ~center~ | Coordinate of the center $\mathbf{A} = (X_A,Y_A,Z_A)$. |
|
* | ~center~ | Coordinate of the center $\mathbf{A} = (X_A,Y_A,Z_A)$. |
|
||||||
* | ~ang_mom~ | Total angular momentum : $l = n_x + n_y + n_z$. |
|
* | ~coefficients~ | Array of contraction coefficients $d_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
||||||
* | ~size~ | Number of contracted functions, $n$ in the definition. |
|
|
||||||
* | ~contracted_shells:~ | Array of contracted gaussians |
|
* | ~contracted_shells:~ | Array of contracted gaussians |
|
||||||
* | ~exponents~ | Array of exponents $\alpha_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
* | ~exponents~ | Array of exponents $\alpha_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
||||||
* | ~coefficients~ | Array of contraction coefficients $d_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
* | ~index~ | Index in the basis set, represented as an array of contracted shells. |
|
||||||
* | ~normalizations~ | Normalization coefficients $\mathcal{N}_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
* | ~normalizations~ | Normalization coefficients $\mathcal{N}_{ij}$. The first index is the index of the contracted function, and the second index is the index of the primitive. |
|
||||||
* | ~norm_scales~ | Scaling factors $f(n_x,n_y,n_z)$, given in the same order as ~Angular_momentum.zkey_array ang_mom~. |
|
* | ~norm_scales~ | Scaling factors $f(n_x,n_y,n_z)$, given in the same order as ~Angular_momentum.zkey_array ang_mom~. |
|
||||||
|
* | ~size~ | Number of contracted functions, $n$ in the definition. |
|
||||||
* | ~size_of_shell~ | Number of contracted functions in the shell: length of ~norm_coef_scale~. |
|
* | ~size_of_shell~ | Number of contracted functions in the shell: length of ~norm_coef_scale~. |
|
||||||
*
|
*
|
||||||
* #+begin_example
|
* #+begin_example
|
||||||
|
|
@ -36,35 +36,22 @@ module Cs = Contracted_shell
|
||||||
|
|
||||||
|
|
||||||
(* [[file:~/QCaml/gaussian/atomic_shell.org::*Access][Access:2]] *)
|
(* [[file:~/QCaml/gaussian/atomic_shell.org::*Access][Access:2]] *)
|
||||||
let exponents x = x.expo
|
let ang_mom t = t.ang_mom
|
||||||
|
let center t = t.center
|
||||||
let coefficients x = x.coef
|
let coefficients t = t.coef
|
||||||
|
let contracted_shells t = t.contr
|
||||||
let center x = x.center
|
let exponents t = t.expo
|
||||||
|
let index t = t.index
|
||||||
let ang_mom x = x.ang_mom
|
let normalizations t = t.norm_coef
|
||||||
|
let norm_scales t = t.norm_coef_scale
|
||||||
let size x = Array.length x.contr
|
let size_of_shell t = Array.length t.norm_coef_scale
|
||||||
|
let size t = Array.length t.contr
|
||||||
let normalizations x = x.norm_coef
|
|
||||||
|
|
||||||
let norm_scales x = x.norm_coef_scale
|
|
||||||
|
|
||||||
let index x = x.index
|
|
||||||
|
|
||||||
let size_of_shell x = Array.length x.norm_coef_scale
|
|
||||||
|
|
||||||
let contracted_shells x = x.contr
|
|
||||||
(* Access:2 ends here *)
|
(* Access:2 ends here *)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
(* | ~make~ | Creates a contracted shell from a list of coefficients and primitives. |
|
(* | ~make~ | Creates a contracted shell from a list of coefficients and primitives. |
|
||||||
* | ~with_index~ | Returns a copy of the contracted shell with a modified index. |
|
* | ~with_index~ | Returns a copy of the contracted shell with a modified index. | *)
|
||||||
*
|
|
||||||
* #+begin_example
|
|
||||||
*
|
|
||||||
* #+end_example *)
|
|
||||||
|
|
||||||
|
|
||||||
(* [[file:~/QCaml/gaussian/atomic_shell.org::*Creation][Creation:2]] *)
|
(* [[file:~/QCaml/gaussian/atomic_shell.org::*Creation][Creation:2]] *)
|
||||||
|
|
|
||||||
|
|
@ -11,42 +11,16 @@ open Common
|
||||||
|
|
||||||
|
|
||||||
(* [[file:~/QCaml/gaussian/atomic_shell.org::*Access][Access:1]] *)
|
(* [[file:~/QCaml/gaussian/atomic_shell.org::*Access][Access:1]] *)
|
||||||
val index : t -> int
|
|
||||||
(** Index in the basis set, represented as an array of contracted shells. *)
|
|
||||||
|
|
||||||
val center : t -> Coordinate.t
|
|
||||||
(** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %}. *)
|
|
||||||
|
|
||||||
val ang_mom : t -> Angular_momentum.t
|
val ang_mom : t -> Angular_momentum.t
|
||||||
(** Total angular momentum : {% $l = n_x + n_y + n_z$ %}. *)
|
val center : t -> Coordinate.t
|
||||||
|
|
||||||
val size : t -> int
|
|
||||||
(** Number of contracted functions, {% $n$ %} in the definition. *)
|
|
||||||
|
|
||||||
val contracted_shells: t -> Contracted_shell.t array
|
|
||||||
(** Array of contracted gaussians *)
|
|
||||||
|
|
||||||
val exponents : t -> float array array
|
|
||||||
(** Array of exponents {% $\alpha_{ij}$ %}. The first index is the index of
|
|
||||||
the contracted function, and the second index is the index of the primitive.
|
|
||||||
*)
|
|
||||||
|
|
||||||
val coefficients : t -> float array array
|
val coefficients : t -> float array array
|
||||||
(** Array of contraction coefficients {% $d_{ij}$ %}. The first index is the index of
|
val contracted_shells : t -> Contracted_shell.t array
|
||||||
the contracted function, and the second index is the index of the primitive.
|
val exponents : t -> float array array
|
||||||
*)
|
val index : t -> int
|
||||||
|
|
||||||
val normalizations : t -> float array array
|
val normalizations : t -> float array array
|
||||||
(** Normalization coefficients {% $\mathcal{N}_{ij}$ %}. The first index is the index of
|
|
||||||
the contracted function, and the second index is the index of the primitive.
|
|
||||||
*)
|
|
||||||
|
|
||||||
val norm_scales : t -> float array
|
val norm_scales : t -> float array
|
||||||
(** Scaling factors {% $f(n_x,n_y,n_z)$ %}, given in the same order as
|
|
||||||
[Angular_momentum.zkey_array ang_mom]. *)
|
|
||||||
|
|
||||||
val size_of_shell : t -> int
|
val size_of_shell : t -> int
|
||||||
(** Number of contracted functions in the shell: length of {!norm_coef_scale}. *)
|
val size : t -> int
|
||||||
(* Access:1 ends here *)
|
(* Access:1 ends here *)
|
||||||
|
|
||||||
(* Creation *)
|
(* Creation *)
|
||||||
|
|
@ -54,10 +28,8 @@ val size_of_shell : t -> int
|
||||||
|
|
||||||
(* [[file:~/QCaml/gaussian/atomic_shell.org::*Creation][Creation:1]] *)
|
(* [[file:~/QCaml/gaussian/atomic_shell.org::*Creation][Creation:1]] *)
|
||||||
val make : ?index:int -> Contracted_shell.t array -> t
|
val make : ?index:int -> Contracted_shell.t array -> t
|
||||||
(** Creates a contracted shell from a list of coefficients and primitives. *)
|
|
||||||
|
|
||||||
val with_index : t -> int -> t
|
val with_index : t -> int -> t
|
||||||
(** Returns a copy of the contracted shell with a modified index. *)
|
|
||||||
(* Creation:1 ends here *)
|
(* Creation:1 ends here *)
|
||||||
|
|
||||||
(* Printers *)
|
(* Printers *)
|
||||||
|
|
|
||||||
|
|
@ -1,3 +1,4 @@
|
||||||
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair_couple.org::*Type][Type:2]] *)
|
||||||
open Common
|
open Common
|
||||||
|
|
||||||
type t =
|
type t =
|
||||||
|
|
@ -17,31 +18,24 @@ module Co = Coordinate
|
||||||
module As = Atomic_shell
|
module As = Atomic_shell
|
||||||
module Asp = Atomic_shell_pair
|
module Asp = Atomic_shell_pair
|
||||||
module Cspc = Contracted_shell_pair_couple
|
module Cspc = Contracted_shell_pair_couple
|
||||||
|
(* Type:2 ends here *)
|
||||||
|
|
||||||
let make ?(cutoff=Constants.epsilon) atomic_shell_pair_p atomic_shell_pair_q =
|
|
||||||
let ang_mom =
|
|
||||||
Am.(Asp.ang_mom atomic_shell_pair_p + Asp.ang_mom atomic_shell_pair_q)
|
|
||||||
in
|
|
||||||
let atomic_shell_a = Asp.atomic_shell_a atomic_shell_pair_p
|
|
||||||
and atomic_shell_b = Asp.atomic_shell_b atomic_shell_pair_p
|
|
||||||
and atomic_shell_c = Asp.atomic_shell_a atomic_shell_pair_q
|
|
||||||
and atomic_shell_d = Asp.atomic_shell_b atomic_shell_pair_q
|
|
||||||
in
|
|
||||||
let contracted_shell_pair_couples =
|
|
||||||
List.concat_map (fun ap_ab ->
|
|
||||||
List.map (fun ap_cd ->
|
|
||||||
Cspc.make ~cutoff ap_ab ap_cd
|
|
||||||
) (Asp.contracted_shell_pairs atomic_shell_pair_q)
|
|
||||||
) (Asp.contracted_shell_pairs atomic_shell_pair_p)
|
|
||||||
|> Util.list_some
|
|
||||||
in
|
|
||||||
match contracted_shell_pair_couples with
|
|
||||||
| [] -> None
|
|
||||||
| _ -> Some { atomic_shell_pair_p ; atomic_shell_pair_q ; ang_mom ;
|
|
||||||
atomic_shell_a ; atomic_shell_b ; atomic_shell_c ; atomic_shell_d ;
|
|
||||||
contracted_shell_pair_couples ;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
|
(* | ~ang_mom~ | Total angular momentum of the shell pair couple: sum of the angular momenta of all the shells. |
|
||||||
|
* | ~atomic_shell_a~ | Returns the first atomic shell of the first shell pair. |
|
||||||
|
* | ~atomic_shell_b~ | Returns the second atomic shell of the first shell pair. |
|
||||||
|
* | ~atomic_shell_c~ | Returns the first atomic shell of the second shell pair. |
|
||||||
|
* | ~atomic_shell_d~ | Returns the second atomic shell of the second shell pair. |
|
||||||
|
* | ~atomic_shell_pair_p~ | Returns the first atomic shell pair that was used to build the shell pair. |
|
||||||
|
* | ~atomic_shell_pair_q~ | Returns the second atomic shell pair that was used to build the shell pair. |
|
||||||
|
* | ~contracted_shell_pair_couples~ | Returns the list of significant contracted shell pair couples. |
|
||||||
|
* | ~monocentric~ | True if all four atomic shells have the same center. |
|
||||||
|
* | ~norm_scales~ | Scaling factors of normalization coefficients inside the shell. The ordering is the same as ~zkey_array~. |
|
||||||
|
* | ~zkey_array~ | Returns the array of ~Zkey.t~ relative to the four shells of the shell pair couple. | *)
|
||||||
|
|
||||||
|
|
||||||
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair_couple.org::*Access][Access:2]] *)
|
||||||
let contracted_shell_pair_couples t = t.contracted_shell_pair_couples
|
let contracted_shell_pair_couples t = t.contracted_shell_pair_couples
|
||||||
|
|
||||||
let monocentric t =
|
let monocentric t =
|
||||||
|
|
@ -69,4 +63,49 @@ let norm_scales t =
|
||||||
match t.contracted_shell_pair_couples with
|
match t.contracted_shell_pair_couples with
|
||||||
| f::_ -> Cspc.norm_scales f
|
| f::_ -> Cspc.norm_scales f
|
||||||
| _ -> invalid_arg "AtomicShellPairCouple.norm_scales"
|
| _ -> invalid_arg "AtomicShellPairCouple.norm_scales"
|
||||||
|
(* Access:2 ends here *)
|
||||||
|
|
||||||
|
|
||||||
|
(* Default cutoff is $\epsilon$.
|
||||||
|
*
|
||||||
|
* | ~make~ | Creates an atomic shell pair couple using two atomic shell pairs. |
|
||||||
|
*
|
||||||
|
* #+begin_example
|
||||||
|
*
|
||||||
|
* #+end_example *)
|
||||||
|
|
||||||
|
|
||||||
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair_couple.org::*Creation][Creation:2]] *)
|
||||||
|
let make ?(cutoff=Constants.epsilon) atomic_shell_pair_p atomic_shell_pair_q =
|
||||||
|
let ang_mom =
|
||||||
|
Am.(Asp.ang_mom atomic_shell_pair_p + Asp.ang_mom atomic_shell_pair_q)
|
||||||
|
in
|
||||||
|
let atomic_shell_a = Asp.atomic_shell_a atomic_shell_pair_p
|
||||||
|
and atomic_shell_b = Asp.atomic_shell_b atomic_shell_pair_p
|
||||||
|
and atomic_shell_c = Asp.atomic_shell_a atomic_shell_pair_q
|
||||||
|
and atomic_shell_d = Asp.atomic_shell_b atomic_shell_pair_q
|
||||||
|
in
|
||||||
|
let contracted_shell_pair_couples =
|
||||||
|
List.concat_map (fun ap_ab ->
|
||||||
|
List.map (fun ap_cd ->
|
||||||
|
Cspc.make ~cutoff ap_ab ap_cd
|
||||||
|
) (Asp.contracted_shell_pairs atomic_shell_pair_q)
|
||||||
|
) (Asp.contracted_shell_pairs atomic_shell_pair_p)
|
||||||
|
|> Util.list_some
|
||||||
|
in
|
||||||
|
match contracted_shell_pair_couples with
|
||||||
|
| [] -> None
|
||||||
|
| _ -> Some { atomic_shell_pair_p ; atomic_shell_pair_q ; ang_mom ;
|
||||||
|
atomic_shell_a ; atomic_shell_b ; atomic_shell_c ; atomic_shell_d ;
|
||||||
|
contracted_shell_pair_couples ;
|
||||||
|
}
|
||||||
|
(* Creation:2 ends here *)
|
||||||
|
|
||||||
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair_couple.org::*Printers][Printers:2]] *)
|
||||||
|
let pp ppf t =
|
||||||
|
Format.fprintf ppf "[(%d,%d),(%d,%d)]"
|
||||||
|
(Atomic_shell.index t.atomic_shell_a)
|
||||||
|
(Atomic_shell.index t.atomic_shell_b)
|
||||||
|
(Atomic_shell.index t.atomic_shell_c)
|
||||||
|
(Atomic_shell.index t.atomic_shell_d)
|
||||||
|
(* Printers:2 ends here *)
|
||||||
|
|
|
||||||
|
|
@ -1,62 +1,39 @@
|
||||||
(** Data structure describing a couple of atomic shells pairs.
|
(* Type *)
|
||||||
|
|
||||||
An atomic shell pair couple is the cartesian product between two sets of functions, one
|
|
||||||
set over electron one and one set over electron two. Both sets are atomic shell
|
|
||||||
pairs.
|
|
||||||
|
|
||||||
These are usually called {e shell quartets} in the literature, but we prefer to use
|
|
||||||
{e pair} for two functions with the same electron, and {e couple} for two functions
|
|
||||||
acting on different electrons, since they will be coupled by a two-electron operator.
|
|
||||||
|
|
||||||
|
|
||||||
*)
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair_couple.org::*Type][Type:1]] *)
|
||||||
|
|
||||||
type t
|
type t
|
||||||
|
|
||||||
open Common
|
open Common
|
||||||
|
(* Type:1 ends here *)
|
||||||
|
|
||||||
val make : ?cutoff:float -> Atomic_shell_pair.t -> Atomic_shell_pair.t -> t option
|
(* Access *)
|
||||||
(** Creates an atomic shell pair couple using two atomic shell pairs.
|
|
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*)
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(* [[file:~/QCaml/gaussian/atomic_shell_pair_couple.org::*Access][Access:1]] *)
|
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val ang_mom : t -> Angular_momentum.t
|
val ang_mom : t -> Angular_momentum.t
|
||||||
(** Total angular momentum of the shell pair couple: sum of the angular momenta of
|
|
||||||
all the shells. *)
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||||||
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val atomic_shell_a : t -> Atomic_shell.t
|
val atomic_shell_a : t -> Atomic_shell.t
|
||||||
(** Returns the first atomic shell of the first shell pair. *)
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|
||||||
|
|
||||||
val atomic_shell_b : t -> Atomic_shell.t
|
val atomic_shell_b : t -> Atomic_shell.t
|
||||||
(** Returns the second atomic shell of the first shell pair. *)
|
|
||||||
|
|
||||||
val atomic_shell_c : t -> Atomic_shell.t
|
val atomic_shell_c : t -> Atomic_shell.t
|
||||||
(** Returns the first atomic shell of the second shell pair. *)
|
|
||||||
|
|
||||||
val atomic_shell_d : t -> Atomic_shell.t
|
val atomic_shell_d : t -> Atomic_shell.t
|
||||||
(** Returns the second atomic shell of the second shell pair. *)
|
|
||||||
|
|
||||||
|
|
||||||
val atomic_shell_pair_p : t -> Atomic_shell_pair.t
|
val atomic_shell_pair_p : t -> Atomic_shell_pair.t
|
||||||
(** Returns the first atomic shell pair that was used to build the shell pair. *)
|
|
||||||
|
|
||||||
val atomic_shell_pair_q : t -> Atomic_shell_pair.t
|
val atomic_shell_pair_q : t -> Atomic_shell_pair.t
|
||||||
(** Returns the second atomic shell pair that was used to build the shell pair. *)
|
|
||||||
|
|
||||||
val monocentric : t -> bool
|
|
||||||
(** True if all four atomic shells have the same center. *)
|
|
||||||
|
|
||||||
val contracted_shell_pair_couples : t -> Contracted_shell_pair_couple.t list
|
val contracted_shell_pair_couples : t -> Contracted_shell_pair_couple.t list
|
||||||
(** Returns the list of significant contracted shell pair couples. *)
|
val monocentric : t -> bool
|
||||||
|
|
||||||
val zkey_array : t -> Zkey.t array
|
|
||||||
(** Returns the array of {!Zkey.t} relative to the four shells of the
|
|
||||||
shell pair couple.
|
|
||||||
*)
|
|
||||||
|
|
||||||
val norm_scales : t -> float array
|
val norm_scales : t -> float array
|
||||||
(** Scaling factors of normalization coefficients inside the shell. The
|
val zkey_array : t -> Zkey.t array
|
||||||
ordering is the same as {!zkey_array}.
|
(* Access:1 ends here *)
|
||||||
*)
|
|
||||||
|
(* Creation *)
|
||||||
|
|
||||||
|
|
||||||
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair_couple.org::*Creation][Creation:1]] *)
|
||||||
|
val make : ?cutoff:float -> Atomic_shell_pair.t -> Atomic_shell_pair.t -> t option
|
||||||
|
(* Creation:1 ends here *)
|
||||||
|
|
||||||
|
(* Printers *)
|
||||||
|
|
||||||
|
|
||||||
|
(* [[file:~/QCaml/gaussian/atomic_shell_pair_couple.org::*Printers][Printers:1]] *)
|
||||||
|
val pp : Format.formatter -> t -> unit
|
||||||
|
(* Printers:1 ends here *)
|
||||||
|
|
|
||||||
|
|
@ -12,6 +12,7 @@ let printers =
|
||||||
"Common.Spin.pp" ;
|
"Common.Spin.pp" ;
|
||||||
"Common.Zkey.pp" ;
|
"Common.Zkey.pp" ;
|
||||||
"Gaussian.Atomic_shell.pp" ;
|
"Gaussian.Atomic_shell.pp" ;
|
||||||
|
"Gaussian.Atomic_shell_pair_couple.pp" ;
|
||||||
"Mo.Frozen_core.pp" ;
|
"Mo.Frozen_core.pp" ;
|
||||||
"Particles.Electrons.pp" ;
|
"Particles.Electrons.pp" ;
|
||||||
"Particles.Element.pp" ;
|
"Particles.Element.pp" ;
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue
Block a user