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<div id="org-div-home-and-up">
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<a accesskey="h" href=""> UP </a>
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<a accesskey="H" href="index.html"> HOME </a>
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</div><div id="content">
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<h1 class="title">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="#org87cd388">1. Summary</a></li>
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<li><a href="#org5e9a951">2. Gaussian basis</a>
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<ul>
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<li><a href="#orgf171259">2.1. Type</a></li>
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<li><a href="#orgb673ed0">2.2. Access</a></li>
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<li><a href="#org11cfca9">2.3. Computation</a></li>
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<li><a href="#org2fa1d61">2.4. Creation</a></li>
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<li><a href="#org4e9005b">2.5. Printers</a></li>
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</ul>
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</li>
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<li><a href="#org4261d95">3. Basis</a>
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<ul>
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<li><a href="#org5c0d97e">3.1. Polymorphic types</a></li>
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<li><a href="#orga5c49f9">3.2. Types</a></li>
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<li><a href="#org08915ff">3.3. Conversions</a></li>
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<li><a href="#org2d64081">3.4. Access</a></li>
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<li><a href="#org71c045d">3.5. TREXIO</a>
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<ul>
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<li><a href="#orgaa1a673">3.5.1. Read</a></li>
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<li><a href="#org96c21ab">3.5.2. Write</a></li>
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</ul>
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</li>
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<li><a href="#org95b5bdd">3.6. 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 id="outline-container-org87cd388" class="outline-2">
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<h2 id="org87cd388"><span class="section-number-2">1</span> Summary</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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This modules contains the data structures used to characterize the
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atomic basis set.
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</p>
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</div>
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</div>
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<div id="outline-container-org5e9a951" class="outline-2">
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<h2 id="org5e9a951"><span class="section-number-2">2</span> Gaussian basis</h2>
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<div class="outline-text-2" id="text-2">
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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 \(P_i\) 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-orgf171259" class="outline-3">
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<h3 id="orgf171259"><span class="section-number-3">2.1</span> Type</h3>
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<div class="outline-text-3" id="text-2-1">
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<p>
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<a id="org1e8ec27"><code>Gaussian_basis.t</code></a>
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</p>
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<div class="org-src-container">
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<pre class="src src-ocaml" id="org74d75c2"><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-orgb673ed0" class="outline-3">
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<h3 id="orgb673ed0"><span class="section-number-3">2.2</span> Access</h3>
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<div class="outline-text-3" id="text-2-2">
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<div class="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
|
|
<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
|
|
<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
|
|
<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>
|
|
</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>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-org11cfca9" class="outline-3">
|
|
<h3 id="org11cfca9"><span class="section-number-3">2.3</span> Computation</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">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-org2fa1d61" class="outline-3">
|
|
<h3 id="org2fa1d61"><span class="section-number-3">2.4</span> Creation</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">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>
|
|
|
|
<p>
|
|
Example:
|
|
</p>
|
|
<pre class="example" id="org6d35d9a">
|
|
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-org4e9005b" class="outline-3">
|
|
<h3 id="org4e9005b"><span class="section-number-3">2.5</span> Printers</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">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-org4261d95" class="outline-2">
|
|
<h2 id="org4261d95"><span class="section-number-2">3</span> Basis</h2>
|
|
<div class="outline-text-2" id="text-3">
|
|
<p>
|
|
Data structure for Atomic Orbitals.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org5c0d97e" class="outline-3">
|
|
<h3 id="org5c0d97e"><span class="section-number-3">3.1</span> Polymorphic types</h3>
|
|
<div class="outline-text-3" id="text-3-1">
|
|
<p>
|
|
<a id="org4d89fcd"><code>Basis.t</code></a>
|
|
</p>
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml" id="org628afe5"><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-orga5c49f9" class="outline-3">
|
|
<h3 id="orga5c49f9"><span class="section-number-3">3.2</span> Types</h3>
|
|
<div class="outline-text-3" id="text-3-2">
|
|
<p>
|
|
<a id="org473035a"><code>Basis.t</code></a>
|
|
</p>
|
|
<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-org08915ff" class="outline-3">
|
|
<h3 id="org08915ff"><span class="section-number-3">3.3</span> Conversions</h3>
|
|
<div class="outline-text-3" id="text-3-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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>
|
|
|
|
<p>
|
|
Example:
|
|
</p>
|
|
<pre class="example" id="org101d41d">
|
|
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-org2d64081" class="outline-3">
|
|
<h3 id="org2d64081"><span class="section-number-3">3.4</span> Access</h3>
|
|
<div class="outline-text-3" id="text-3-4">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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>
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|
<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-org71c045d" class="outline-3">
|
|
<h3 id="org71c045d"><span class="section-number-3">3.5</span> TREXIO</h3>
|
|
<div class="outline-text-3" id="text-3-5">
|
|
</div>
|
|
<div id="outline-container-orgaa1a673" class="outline-4">
|
|
<h4 id="orgaa1a673"><span class="section-number-4">3.5.1</span> Read</h4>
|
|
<div class="outline-text-4" id="text-3-5-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-comment-delimiter">(*</span>
|
|
<span class="org-comment">val of_trexio : Trexio.trexio_file -> t</span>
|
|
<span class="org-comment-delimiter">*)</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org96c21ab" class="outline-4">
|
|
<h4 id="org96c21ab"><span class="section-number-4">3.5.2</span> Write</h4>
|
|
<div class="outline-text-4" id="text-3-5-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-ocaml"><span class="org-comment-delimiter">(*</span>
|
|
<span class="org-comment">val to_trexio : Trexio.trexio_file -> t -> unit</span>
|
|
<span class="org-comment-delimiter">*)</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org95b5bdd" class="outline-3">
|
|
<h3 id="org95b5bdd"><span class="section-number-3">3.6</span> Printers</h3>
|
|
<div class="outline-text-3" id="text-3-6">
|
|
<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>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: Anthony Scemama</p>
|
|
<p class="date">Created: 2023-04-24 Mon 18:06</p>
|
|
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|