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<h1 class="title">Atomic Orbitals</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#org2a03573">1. Gaussian basis</a>
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<ul>
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<li><a href="#orge0b8bc4">1.1. Type</a></li>
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<li><a href="#orgcc77f3c">1.2. Access</a></li>
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<li><a href="#orgcf498d9">1.3. Computation</a></li>
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<li><a href="#org2055d70">1.4. Creation</a></li>
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<li><a href="#orge0a9e0f">1.5. Printers</a></li>
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</ul>
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</li>
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<li><a href="#org7d95757">2. Basis</a>
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<ul>
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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="#org9a18f6b">2.2. Polymorphic types</a></li>
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<li><a href="#org959a3bc">2.3. Types</a></li>
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<li><a href="#org9986f87">2.4. Conversions</a></li>
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<li><a href="#org825a4be">2.5. Access</a></li>
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<li><a href="#org657865c">2.6. Printers</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div class="org-src-container">
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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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</div>
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<div id="outline-container-org2a03573" class="outline-2">
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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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<p>
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Data structure for Gaussian Atomic Orbitals:
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</p>
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<p>
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\[
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\chi_i(\mathbf{r}) = P_i(\mathbf{r}) \sum_k c_k \exp\left( -\alpha_k (\mathbf{r-R_A})^2 \right)
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\]
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</p>
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<p>
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where the polynomial $P<sub>Ai</sub> and the Gaussian part are both centered on
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nucleus \(A\).
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</p>
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</div>
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<div id="outline-container-orge0b8bc4" class="outline-3">
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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="org-src-container">
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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">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">Operators</span>
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<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
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</pre>
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</div>
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</div>
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</div>
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<div id="outline-container-orgcc77f3c" class="outline-3">
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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="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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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">cartesian</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> bool
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ee_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Eri.</span>t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ee_lr_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Eri_long_range.</span>t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">eN_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Electron_nucleus.</span>t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">f12_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">F12.</span>t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">f12_over_r12_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Screened_eri.</span>t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">kin_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Kinetic.</span>t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">multipole</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Multipole.</span>t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ortho</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Orthonormalization.</span>t
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<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">overlap</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Overlap.</span>t
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<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
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</pre>
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</div>
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<tr>
|
|
<td class="org-left"><code>basis</code></td>
|
|
<td class="org-left">One-electron basis set</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>cartesian</code></td>
|
|
<td class="org-left">If true, use cartesian Gaussians (6d, 10f, …)</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_ints</code></td>
|
|
<td class="org-left">Electron-electron potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_lr_ints</code></td>
|
|
<td class="org-left">Electron-electron long-range potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>eN_ints</code></td>
|
|
<td class="org-left">Electron-nucleus potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>f12_ints</code></td>
|
|
<td class="org-left">Electron-electron potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>f12_over_r12_ints</code></td>
|
|
<td class="org-left">Electron-electron potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>kin_ints</code></td>
|
|
<td class="org-left">Kinetic energy integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>multipole</code></td>
|
|
<td class="org-left">Multipole matrices</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ortho</code></td>
|
|
<td class="org-left">Orthonormalization matrix of the overlap</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>overlap</code></td>
|
|
<td class="org-left">Overlap matrix</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>size</code></td>
|
|
<td class="org-left">Number of atomic orbitals</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgcf498d9" class="outline-3">
|
|
<h3 id="orgcf498d9"><span class="section-number-3">1.3</span> Computation</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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
|
|
</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>values</code></td>
|
|
<td class="org-left">Returns the values of all the AOs evaluated at a given point</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org2055d70" class="outline-3">
|
|
<h3 id="org2055d70"><span class="section-number-3">1.4</span> Creation</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">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>
|
|
<span class="org-tuareg-font-lock-label">?operators</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Operator.</span>t list <span class="org-tuareg-font-lock-operator">-></span>
|
|
<span class="org-tuareg-font-lock-label">?cartesian</span><span class="org-tuareg-font-lock-operator">:</span>bool <span class="org-tuareg-font-lock-operator">-></span>
|
|
<span class="org-tuareg-font-lock-module">Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
Creates the data structure for atomic orbitals from a Gaussian basis and the
|
|
molecular geometry <code>Nuclei.t</code>.
|
|
</p>
|
|
|
|
<p>
|
|
Defaults:
|
|
</p>
|
|
<ul class="org-ul">
|
|
<li><code>operators</code> : <code>[]</code></li>
|
|
<li><code>cartesian</code> : <code>false</code></li>
|
|
</ul>
|
|
|
|
<pre class="example" id="org9015ed3">
|
|
let b = Ao.Basis_gaussian.make ~basis nuclei ;;
|
|
val b : Ao.Basis_gaussian.t = Gaussian Basis, spherical, 15 AOs
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge0a9e0f" class="outline-3">
|
|
<h3 id="orge0a9e0f"><span class="section-number-3">1.5</span> Printers</h3>
|
|
<div class="outline-text-3" id="text-1-5">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-></span> t <span class="org-tuareg-font-lock-operator">-></span> unit
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7d95757" class="outline-2">
|
|
<h2 id="org7d95757"><span class="section-number-2">2</span> Basis</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
<p>
|
|
Data structure for Atomic Orbitals.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org9729ac2" class="outline-3">
|
|
<h3 id="org9729ac2"><span class="section-number-3">2.1</span> Dimensions   <span class="tag"><span class="noexports">noexports</span></span></h3>
|
|
</div>
|
|
|
|
<div id="outline-container-org9a18f6b" class="outline-3">
|
|
<h3 id="org9a18f6b"><span class="section-number-3">2.2</span> Polymorphic types</h3>
|
|
<div class="outline-text-3" id="text-2-2">
|
|
<div class="org-src-container">
|
|
<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>
|
|
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Unknown</span>
|
|
<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
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org959a3bc" class="outline-3">
|
|
<h3 id="org959a3bc"><span class="section-number-3">2.3</span> Types</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">type</span> <span class="org-type">t</span>
|
|
<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">ao</span> <span class="org-tuareg-font-lock-operator">=</span> <span class="org-tuareg-font-lock-module">Ao_dim.</span>t
|
|
|
|
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
|
|
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Particles</span>
|
|
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Operators</span>
|
|
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Linear_algebra</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org9986f87" class="outline-3">
|
|
<h3 id="org9986f87"><span class="section-number-3">2.4</span> Conversions</h3>
|
|
<div class="outline-text-3" id="text-2-4">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_nuclei_and_basis_filename</span> <span class="org-tuareg-font-lock-operator">:</span>
|
|
<span class="org-tuareg-font-lock-label">?kind</span><span class="org-tuareg-font-lock-operator">:[></span> <span class="org-tuareg-font-lock-constructor">`Gaussian</span> <span class="org-tuareg-font-lock-operator">]</span> <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-label">?operators</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Operator.</span>t list <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-label">?cartesian</span><span class="org-tuareg-font-lock-operator">:</span>bool <span class="org-tuareg-font-lock-operator">-></span>
|
|
<span class="org-tuareg-font-lock-label">nuclei</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-></span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
|
</pre>
|
|
</div>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>of_nuclei_and_basis_filename</code></td>
|
|
<td class="org-left">Creates the data structure for the atomic orbitals basis from a molecule <code>Nuclei.t</code> and the name of the basis-set file</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<p>
|
|
Defaults:
|
|
</p>
|
|
<ul class="org-ul">
|
|
<li><code>kind</code> : <code>`Gaussian</code></li>
|
|
<li><code>operators</code> : <code>[]</code></li>
|
|
<li><code>cartesian</code> : <code>false</code></li>
|
|
</ul>
|
|
|
|
<pre class="example" id="orgd8b19e0">
|
|
let b = Ao.Basis.of_nuclei_and_basis_filename ~nuclei filename;;
|
|
val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org825a4be" class="outline-3">
|
|
<h3 id="org825a4be"><span class="section-number-3">2.5</span> Access</h3>
|
|
<div class="outline-text-3" id="text-2-5">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">size</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">ao_basis</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Basis_poly.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">overlap</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">multipole</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> string <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ortho</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>'a<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">eN_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">kin_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ee_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ee_lr_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">f12_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">f12_over_r12_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">cartesian</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> bool
|
|
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">values</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Coordinate.</span>t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Vector.</span>t
|
|
</pre>
|
|
</div>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>size</code></td>
|
|
<td class="org-left">Number of atomic orbitals in the AO basis set</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_basis</code></td>
|
|
<td class="org-left">One-electron basis set</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>overlap</code></td>
|
|
<td class="org-left">Overlap matrix</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>multipole</code></td>
|
|
<td class="org-left">Multipole matrices</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ortho</code></td>
|
|
<td class="org-left">Orthonormalization matrix of the overlap</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>eN_ints</code></td>
|
|
<td class="org-left">Electron-nucleus potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>kin_ints</code></td>
|
|
<td class="org-left">Kinetic energy integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_ints</code></td>
|
|
<td class="org-left">Electron-electron potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_lr_ints</code></td>
|
|
<td class="org-left">Electron-electron long-range potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>f12_ints</code></td>
|
|
<td class="org-left">Electron-electron potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>f12_over_r12_ints</code></td>
|
|
<td class="org-left">Electron-electron potential integrals</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>cartesian</code></td>
|
|
<td class="org-left">If true, use cartesian Gaussians (6d, 10f, …)</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>values</code></td>
|
|
<td class="org-left">Values of the AOs evaluated at a given point</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
<div id="outline-container-org657865c" class="outline-3">
|
|
<h3 id="org657865c"><span class="section-number-3">2.6</span> Printers</h3>
|
|
<div class="outline-text-3" id="text-2-6">
|
|
<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>
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: Anthony Scemama</p>
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<p class="date">Created: 2021-01-07 Thu 09:10</p>
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<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
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