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<h1 class="title">Gaussian</h1>
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<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
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<li><a href="#orgf3ada33">1. Summmary</a></li>
<li><a href="#org7457529">2. Atomic shell</a>
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<ul>
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<li><a href="#org0e4fe4d">2.1. Type</a></li>
<li><a href="#orgde1bce4">2.2. Access</a></li>
<li><a href="#org24b2b8e">2.3. Creation</a></li>
<li><a href="#orge729f26">2.4. Printers</a></li>
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</ul>
</li>
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<li><a href="#org8871eba">3. Atomic shell pair couple</a>
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<ul>
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<li><a href="#org1019362">3.1. Type</a></li>
<li><a href="#org2371d45">3.2. Access</a></li>
<li><a href="#org9169380">3.3. Creation</a></li>
<li><a href="#orgadedc00">3.4. Printers</a></li>
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</ul>
</li>
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<li><a href="#org750192c">4. Atomic shell pair</a>
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<ul>
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<li><a href="#org6b2bebd">4.1. Type</a></li>
<li><a href="#org0967ce4">4.2. Access</a></li>
<li><a href="#org176c31a">4.3. Creation</a></li>
<li><a href="#org3f5a744">4.4. Printers</a></li>
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</ul>
</li>
</ul>
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<div id="outline-container-orgf3ada33" class="outline-2">
<h2 id="orgf3ada33"><span class="section-number-2">1</span> Summmary</h2>
</div>
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<div id="outline-container-org7457529" class="outline-2">
<h2 id="org7457529"><span class="section-number-2">2</span> Atomic shell</h2>
<div class="outline-text-2" id="text-2">
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<p>
Set of contracted Gaussians differing only by the powers of \(x\), \(y\) and \(z\), with a
constant <code>Angular_momentum.t</code>, all centered on the same point.
</p>
<p>
In other words, it is the set of all contracted shells sharing the same center.
</p>
\begin{align*}
\chi_{n_x,n_y,n_z}(r) & = f(n_x,n_y,n_z) \sum_{j=1}^{n} \sum_{i=1}^{m} \mathcal{N}_{ij}\, d_{ij}\, g_{ij\,n_x,n_y,n_z}(r) \\
& = (x-X_A)^{n_x} (y-Y_A)^{n_y} (z-Z_A)^{n_z} f(n_x,n_y,n_z) \sum_{j=1}^{n} \sum_{i=1}^{m} \mathcal{N}_{ij}\, d_{ij}\, \exp \left( -\alpha_{ij} |r-R_A|^2 \right)
\end{align*}
<p>
where:
</p>
<ul class="org-ul">
<li>\(g_{ij\,n_x,n_y,n_z}(r)\) is the $i$-th <code>PrimitiveShell.t</code> of the $j$-th <code>Contracted_shell.t</code></li>
<li>\(n_x + n_y + n_z = l\), the total angular momentum</li>
<li>\(\alpha_{ij}\) are the exponents (tabulated) of the $j$-th <code>Contracted_shell.t</code></li>
<li>\(d_{ij}\) are the contraction coefficients of the $j$-th <code>Contracted_shell.t</code></li>
<li>\(\mathcal{N}_{ij}\) is the normalization coefficient of the $i$-th primitive shell
(<code>PrimitiveShell.norm_coef</code>) of the $j$-th <code>Contracted_shell.t</code></li>
<li>\(f(n_x,n_y,n_z)\) is a scaling factor adjusting the normalization coefficient for the
particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li>
</ul>
</div>
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<div id="outline-container-org0e4fe4d" class="outline-3">
<h3 id="org0e4fe4d"><span class="section-number-3">2.1</span> Type</h3>
<div class="outline-text-3" id="text-2-1">
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<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>
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<div id="outline-container-orgde1bce4" class="outline-3">
<h3 id="orgde1bce4"><span class="section-number-3">2.2</span> Access</h3>
<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">ang_mom</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</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">center</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</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">coefficients</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> float array array
<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">-&gt;</span> <span class="org-tuareg-font-lock-module">Contracted_shell.</span>t array
<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">-&gt;</span> float array array
<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">-&gt;</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">-&gt;</span> float array 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">-&gt;</span> float array
<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">-&gt;</span> int
<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">-&gt;</span> int
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</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>
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<td class="org-left"><code>ang_mom</code></td>
<td class="org-left">Total angular momentum : \(l = n_x + n_y + n_z\).</td>
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</tr>
<tr>
<td class="org-left"><code>center</code></td>
<td class="org-left">Coordinate of the center \(\mathbf{A} = (X_A,Y_A,Z_A)\).</td>
</tr>
<tr>
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<td class="org-left"><code>coefficients</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>
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</tr>
<tr>
<td class="org-left"><code>contracted_shells:</code></td>
<td class="org-left">Array of contracted gaussians</td>
</tr>
<tr>
<td class="org-left"><code>exponents</code></td>
<td class="org-left">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.</td>
</tr>
<tr>
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<td class="org-left"><code>index</code></td>
<td class="org-left">Index in the basis set, represented as an array of contracted shells.</td>
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</tr>
<tr>
<td class="org-left"><code>normalizations</code></td>
<td class="org-left">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.</td>
</tr>
<tr>
<td class="org-left"><code>norm_scales</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>
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<tr>
<td class="org-left"><code>size</code></td>
<td class="org-left">Number of contracted functions, \(n\) in the definition.</td>
</tr>
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<tr>
<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>
</tr>
</tbody>
</table>
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<pre class="example" id="org37e8ada">
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</pre>
</div>
</div>
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<div id="outline-container-org24b2b8e" class="outline-3">
<h3 id="org24b2b8e"><span class="section-number-3">2.3</span> Creation</h3>
<div class="outline-text-3" id="text-2-3">
Atomic shell in org
2021-01-06 09:03:26 +01:00
<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">-&gt;</span> <span class="org-tuareg-font-lock-module">Contracted_shell.</span>t array <span class="org-tuareg-font-lock-operator">-&gt;</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">-&gt;</span> int <span class="org-tuareg-font-lock-operator">-&gt;</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>make</code></td>
<td class="org-left">Creates a contracted shell from a list of coefficients and primitives.</td>
</tr>
<tr>
<td class="org-left"><code>with_index</code></td>
<td class="org-left">Returns a copy of the contracted shell with a modified index.</td>
</tr>
</tbody>
</table>
Atomic shell pair couple org
2021-01-07 09:21:06 +01:00
</div>
</div>
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-orge729f26" class="outline-3">
<h3 id="orge729f26"><span class="section-number-3">2.4</span> Printers</h3>
<div class="outline-text-3" id="text-2-4">
Atomic shell pair couple org
2021-01-07 09:21:06 +01:00
<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">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
</pre>
</div>
</div>
</div>
</div>
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-org8871eba" class="outline-2">
<h2 id="org8871eba"><span class="section-number-2">3</span> Atomic shell pair couple</h2>
<div class="outline-text-2" id="text-3">
Atomic shell pair couple org
2021-01-07 09:21:06 +01:00
<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>
Atomic shell in org
2021-01-06 09:03:26 +01:00
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-org1019362" class="outline-3">
<h3 id="org1019362"><span class="section-number-3">3.1</span> Type</h3>
<div class="outline-text-3" id="text-3-1">
Atomic shell pair couple org
2021-01-07 09:21:06 +01:00
<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>
Atomic shell in org
2021-01-06 09:03:26 +01:00
</pre>
</div>
</div>
Atomic shell pair couple org
2021-01-07 09:21:06 +01:00
</div>
Atomic shell in org
2021-01-06 09:03:26 +01:00
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-org2371d45" class="outline-3">
<h3 id="org2371d45"><span class="section-number-3">3.2</span> Access</h3>
<div class="outline-text-3" id="text-3-2">
Atomic shell pair couple org
2021-01-07 09:21:06 +01:00
<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">-&gt;</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">-&gt;</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">-&gt;</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">-&gt;</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">-&gt;</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">-&gt;</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">-&gt;</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">-&gt;</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">-&gt;</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">-&gt;</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">-&gt;</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>
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-org9169380" class="outline-3">
<h3 id="org9169380"><span class="section-number-3">3.3</span> Creation</h3>
<div class="outline-text-3" id="text-3-3">
Atomic shell pair couple org
2021-01-07 09:21:06 +01:00
<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">-&gt;</span> <span class="org-tuareg-font-lock-module">Atomic_shell_pair.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Atomic_shell_pair.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</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>
Update documentation
2021-01-28 00:34:26 +01:00
<pre class="example" id="org6444454">
Atomic shell pair couple org
2021-01-07 09:21:06 +01:00
</pre>
</div>
</div>
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-orgadedc00" class="outline-3">
<h3 id="orgadedc00"><span class="section-number-3">3.4</span> Printers</h3>
<div class="outline-text-3" id="text-3-4">
Atomic shell in org
2021-01-06 09:03:26 +01:00
<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">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
</pre>
</div>
</div>
</div>
</div>
Add Gaussian.Atomic_shell_pair
2021-01-20 23:55:34 +01:00
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-org750192c" class="outline-2">
<h2 id="org750192c"><span class="section-number-2">4</span> Atomic shell pair</h2>
<div class="outline-text-2" id="text-4">
Add Gaussian.Atomic_shell_pair
2021-01-20 23:55:34 +01:00
<p>
Data structure to represent pairs of atomic shells. The products of
functions in the shell pair are one-electron functions.
</p>
<p>
An atomic shell pair is an array of pairs of contracted shells.
</p>
</div>
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-org6b2bebd" class="outline-3">
<h3 id="org6b2bebd"><span class="section-number-3">4.1</span> Type</h3>
<div class="outline-text-3" id="text-4-1">
Add Gaussian.Atomic_shell_pair
2021-01-20 23:55:34 +01:00
<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>
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-org0967ce4" class="outline-3">
<h3 id="org0967ce4"><span class="section-number-3">4.2</span> Access</h3>
<div class="outline-text-3" id="text-4-2">
Add Gaussian.Atomic_shell_pair
2021-01-20 23:55:34 +01:00
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_a</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</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">-&gt;</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">contracted_shell_pairs</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Contracted_shell_pair.</span>t list
<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">-&gt;</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">monocentric</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</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">-&gt;</span> float array
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">a_minus_b</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</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">a_minus_b_sq</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> float
</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>atomic_shell_a</code></td>
<td class="org-left">Returns the first <code>Atomic_shell.t</code> which was used to build the atomic shell pair.</td>
</tr>
<tr>
<td class="org-left"><code>atomic_shell_b</code></td>
<td class="org-left">Returns the second <code>Atomic_shell.t</code> which was used to build the atomic shell pair.</td>
</tr>
<tr>
<td class="org-left"><code>contracted_shell_pairs</code></td>
<td class="org-left">Returns an array of <code>ContractedShellPair.t</code>, containing all the pairs of contracted functions used to build the atomic shell pair.</td>
</tr>
<tr>
<td class="org-left"><code>norm_scales</code></td>
<td class="org-left">norm<sub>coef</sub>.(i) / norm<sub>coef</sub>.(0)</td>
</tr>
<tr>
<td class="org-left"><code>ang_mom</code></td>
<td class="org-left">Total angular Momentum</td>
</tr>
<tr>
<td class="org-left"><code>monocentric</code></td>
<td class="org-left">If true, the two atomic shells have the same center.</td>
</tr>
<tr>
<td class="org-left"><code>a_minus_b</code></td>
<td class="org-left">Returns \(A-B\)</td>
</tr>
<tr>
<td class="org-left"><code>a_minus_b_sq</code></td>
<td class="org-left">Returns \(\vert A-B \vert^2\)</td>
</tr>
</tbody>
</table>
</div>
</div>
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-org176c31a" class="outline-3">
<h3 id="org176c31a"><span class="section-number-3">4.3</span> Creation</h3>
<div class="outline-text-3" id="text-4-3">
Add Gaussian.Atomic_shell_pair
2021-01-20 23:55:34 +01:00
<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">-&gt;</span> <span class="org-tuareg-font-lock-module">Atomic_shell.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Atomic_shell.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span> t option
</pre>
</div>
<p>
Creates an atomic shell pair from two atomic shells.
</p>
<p>
The contracted shell pairs contains the only pairs of primitives for which
the norm is greater than <code>cutoff</code>.
</p>
<p>
If all the contracted shell pairs are not significant, the function returns
<code>None</code>.
</p>
<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_atomic_shell_array</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">-&gt;</span> <span class="org-tuareg-font-lock-module">Atomic_shell.</span>t array <span class="org-tuareg-font-lock-operator">-&gt;</span> t option array array
</pre>
</div>
<p>
Creates all possible atomic shell pairs from an array of atomic shells.
If an atomic shell pair is not significant, sets the value to <code>None</code>.
</p>
</div>
</div>
Update documentation
2021-01-28 00:34:26 +01:00
<div id="outline-container-org3f5a744" class="outline-3">
<h3 id="org3f5a744"><span class="section-number-3">4.4</span> Printers</h3>
<div class="outline-text-3" id="text-4-4">
Add Gaussian.Atomic_shell_pair
2021-01-20 23:55:34 +01:00
<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">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
</pre>
</div>
</div>
</div>
</div>
MP2 OK
2021-01-01 16:39:33 +01:00
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
Update documentation
2021-01-28 00:34:26 +01:00
<p class="date">Created: 2021-01-27 Wed 23:44</p>
MP2 OK
2021-01-01 16:39:33 +01:00
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
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