2021-04-21 01:58:32 +02:00
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2021-04-26 01:49:12 +02:00
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2021-04-21 01:58:32 +02:00
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* that code without the copy of the GNU GPL normally required by
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* section 4, provided you include this license notice and a URL
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* through which recipients can access the Corresponding Source.
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*
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@licstart The following is the entire license notice for the
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JavaScript code in this tag.
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Copyright (C) 2012-2019 Free Software Foundation, Inc.
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The JavaScript code in this tag is free software: you can
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redistribute it and/or modify it under the terms of the GNU
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General Public License (GNU GPL) as published by the Free Software
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Foundation, either version 3 of the License, or (at your option)
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any later version. The code is distributed WITHOUT ANY WARRANTY;
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without even the implied warranty of MERCHANTABILITY or FITNESS
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
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As additional permission under GNU GPL version 3 section 7, you
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may distribute non-source (e.g., minimized or compacted) forms of
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that code without the copy of the GNU GPL normally required by
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section 4, provided you include this license notice and a URL
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through which recipients can access the Corresponding Source.
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@licend The above is the entire license notice
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for the JavaScript code in this tag.
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*/
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@licstart The following is the entire license notice for the
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JavaScript code in this tag.
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Copyright (C) 2012-2019 Free Software Foundation, Inc.
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The JavaScript code in this tag is free software: you can
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redistribute it and/or modify it under the terms of the GNU
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General Public License (GNU GPL) as published by the Free Software
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Foundation, either version 3 of the License, or (at your option)
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any later version. The code is distributed WITHOUT ANY WARRANTY;
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without even the implied warranty of MERCHANTABILITY or FITNESS
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
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As additional permission under GNU GPL version 3 section 7, you
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may distribute non-source (e.g., minimized or compacted) forms of
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that code without the copy of the GNU GPL normally required by
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section 4, provided you include this license notice and a URL
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through which recipients can access the Corresponding Source.
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@licend The above is the entire license notice
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for the JavaScript code in this tag.
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*/
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</head>
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<body>
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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">Electrons</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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2021-04-26 01:49:12 +02:00
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<li><a href="#org1e649cb">1. Context</a>
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2021-04-21 01:58:32 +02:00
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<ul>
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2021-04-26 01:49:12 +02:00
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<li><a href="#org5b1f0c1">1.1. Data structure</a></li>
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<li><a href="#org6eb9e68">1.2. Access functions</a></li>
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<li><a href="#org8f106f5">1.3. Initialization functions</a></li>
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<li><a href="#org933bca1">1.4. Test</a></li>
|
|
|
|
</ul>
|
|
|
|
</li>
|
|
|
|
<li><a href="#orgd1313f9">2. Computation</a>
|
|
|
|
<ul>
|
|
|
|
<li><a href="#org3db28d6">2.1. Electron-electron distances</a>
|
|
|
|
<ul>
|
|
|
|
<li><a href="#orgb787bba">2.1.1. Get</a></li>
|
|
|
|
<li><a href="#orgaa15136">2.1.2. Compute</a></li>
|
|
|
|
<li><a href="#org9567118">2.1.3. Test</a></li>
|
|
|
|
</ul>
|
|
|
|
</li>
|
2021-04-21 01:58:32 +02:00
|
|
|
</ul>
|
|
|
|
</li>
|
|
|
|
</ul>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
|
2021-04-26 01:49:12 +02:00
|
|
|
<div id="outline-container-org1e649cb" class="outline-2">
|
|
|
|
<h2 id="org1e649cb"><span class="section-number-2">1</span> Context</h2>
|
2021-04-21 01:58:32 +02:00
|
|
|
<div class="outline-text-2" id="text-1">
|
|
|
|
<p>
|
|
|
|
The following data stored in the context:
|
|
|
|
</p>
|
|
|
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
</colgroup>
|
|
|
|
<tbody>
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>uninitialized</code></td>
|
|
|
|
<td class="org-left">int32<sub>t</sub></td>
|
|
|
|
<td class="org-left">Keeps bit set for uninitialized data</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>num</code></td>
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
<td class="org-left">Total number of electrons</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>up_num</code></td>
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
<td class="org-left">Number of up-spin electrons</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>down_num</code></td>
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
<td class="org-left">Number of down-spin electrons</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>walk_num</code></td>
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
<td class="org-left">Number of walkers</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>provided</code></td>
|
|
|
|
<td class="org-left">bool</td>
|
|
|
|
<td class="org-left">If true, <code>electron</code> is valid</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>coord_new</code></td>
|
|
|
|
<td class="org-left">double[walk<sub>num</sub>][3][num]</td>
|
|
|
|
<td class="org-left">New set of electron coordinates</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>coord_old</code></td>
|
|
|
|
<td class="org-left">double[walk<sub>num</sub>][3][num]</td>
|
|
|
|
<td class="org-left">Old set of electron coordinates</td>
|
|
|
|
</tr>
|
2021-04-26 01:49:12 +02:00
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>coord_new_date</code></td>
|
|
|
|
<td class="org-left">uint64<sub>t</sub></td>
|
|
|
|
<td class="org-left">Last modification date of the coordinates</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left">~ee<sub>distance</sub>~e</td>
|
|
|
|
<td class="org-left">double[walk<sub>num</sub>][num][num]</td>
|
|
|
|
<td class="org-left">Electron-electron distances</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>ee_distance_date</code></td>
|
|
|
|
<td class="org-left">uint64<sub>t</sub></td>
|
|
|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
|
|
</tr>
|
2021-04-21 01:58:32 +02:00
|
|
|
</tbody>
|
|
|
|
</table>
|
|
|
|
</div>
|
|
|
|
|
2021-04-26 01:49:12 +02:00
|
|
|
<div id="outline-container-org5b1f0c1" class="outline-3">
|
|
|
|
<h3 id="org5b1f0c1"><span class="section-number-3">1.1</span> Data structure</h3>
|
2021-04-21 01:58:32 +02:00
|
|
|
<div class="outline-text-3" id="text-1-1">
|
|
|
|
<div class="org-src-container">
|
|
|
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>;
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>;
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>;
|
2021-04-26 01:49:12 +02:00
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">coord_new_date</span>;
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_date</span>;
|
2021-04-21 01:58:32 +02:00
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span>;
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_old</span>;
|
2021-04-26 01:49:12 +02:00
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance</span>;
|
2021-04-21 01:58:32 +02:00
|
|
|
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
|
|
|
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
|
|
|
} <span style="color: #228b22;">qmckl_electron_struct</span>;
|
|
|
|
</pre>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
<p>
|
|
|
|
The <code>uninitialized</code> integer contains one bit set to one for each
|
|
|
|
initialization function which has not bee called. It becomes equal
|
|
|
|
to zero after all initialization functions have been called. The
|
|
|
|
struct is then initialized and <code>provided == true</code>.
|
|
|
|
</p>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
|
2021-04-26 01:49:12 +02:00
|
|
|
<div id="outline-container-org6eb9e68" class="outline-3">
|
|
|
|
<h3 id="org6eb9e68"><span class="section-number-3">1.2</span> Access functions</h3>
|
2021-04-21 01:58:32 +02:00
|
|
|
<div class="outline-text-3" id="text-1-2">
|
|
|
|
<p>
|
2021-04-21 13:01:35 +02:00
|
|
|
When all the data relative to electrons have been set, the
|
|
|
|
following function returns <code>true</code>.
|
2021-04-21 01:58:32 +02:00
|
|
|
</p>
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_electron_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
|
|
</pre>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
|
2021-04-26 01:49:12 +02:00
|
|
|
<div id="outline-container-org8f106f5" class="outline-3">
|
|
|
|
<h3 id="org8f106f5"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
2021-04-21 01:58:32 +02:00
|
|
|
<div class="outline-text-3" id="text-1-3">
|
|
|
|
<p>
|
|
|
|
To set the data relative to the electrons in the context, the
|
|
|
|
following functions need to be called. When the data structure is
|
|
|
|
initialized, the <code>coord_new</code> and <code>coord_old</code> arrays are both allocated.
|
|
|
|
</p>
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>);
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_walk_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>);
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_coord</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>);
|
|
|
|
</pre>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
<p>
|
|
|
|
To set the number of electrons, we give the number of up-spin and
|
2021-04-21 13:01:35 +02:00
|
|
|
down-spin electrons to the context and we set the number of walkers.
|
2021-04-21 01:58:32 +02:00
|
|
|
</p>
|
|
|
|
|
|
|
|
<p>
|
|
|
|
The following function sets the electron coordinates of all the
|
|
|
|
walkers. When this is done, the pointers to the old and new sets
|
|
|
|
of coordinates are swapped, and the new coordinates are
|
2021-04-21 13:01:35 +02:00
|
|
|
overwritten. This can be done only when the data relative to
|
|
|
|
electrons have been set.
|
2021-04-21 01:58:32 +02:00
|
|
|
</p>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
|
2021-04-26 01:49:12 +02:00
|
|
|
<div id="outline-container-org933bca1" class="outline-3">
|
|
|
|
<h3 id="org933bca1"><span class="section-number-3">1.4</span> Test</h3>
|
2021-04-21 01:58:32 +02:00
|
|
|
<div class="outline-text-3" id="text-1-4">
|
|
|
|
<div class="org-src-container">
|
|
|
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
|
|
|
|
|
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">up_num</span> ((<span style="color: #228b22;">int64_t</span>) 3)
|
|
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">down_num</span> ((<span style="color: #228b22;">int64_t</span>) 2)
|
|
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">walk_num</span> ((<span style="color: #228b22;">int64_t</span>) 2)
|
|
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">num</span> (up_num+down_num)
|
|
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">coord</span>[walk_num*3*num] =
|
|
|
|
{ 7.303633091022677881e+00, 1.375868694453235719e+01, 1.167371490471771217e-01,
|
|
|
|
4.547755371567960836e+00, 3.245907105524011182e+00, 2.410764357550297110e-01,
|
|
|
|
5.932816068137344523e+00, 1.491671465549257469e+01, 3.825374039119375236e-01,
|
|
|
|
7.347336142660052083e+00, 1.341946976062362129e+00, 1.648917914228352322e+00,
|
|
|
|
5.735221530102248444e+00, 1.064667491680036271e+01, 4.227201772236627297e-01,
|
|
|
|
8.099550978782254163e+00, 6.861498941099086757e+00, 4.015884841159429036e-02,
|
|
|
|
1.014757367558326173e+01, 5.219335322173662917e+00, 5.037004126899931322e-02,
|
|
|
|
1.484094322159507051e+01, 9.777903829455864226e+00, 5.243007994024882767e-02,
|
|
|
|
9.081723054990456845e+00, 5.499568496038920173e+00, 2.910446438899221347e-02,
|
|
|
|
2.583154239492383653e+00, 1.442282811294904432e+00, 6.387191629878670451e-02 };
|
|
|
|
|
|
|
|
/* <span style="color: #b22222;">--- </span>*/
|
|
|
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
|
|
|
|
munit_assert(!qmckl_electron_provided(context));
|
|
|
|
|
|
|
|
rc = qmckl_set_electron_num (context, up_num, down_num);
|
|
|
|
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
|
|
|
munit_assert(!qmckl_electron_provided(context));
|
|
|
|
|
|
|
|
rc = qmckl_set_electron_walk_num (context, walk_num);
|
|
|
|
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
|
|
|
<span style="color: #0000ff;">munit_assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
|
|
|
|
rc = qmckl_set_electron_coord (context, coord);
|
|
|
|
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
</div>
|
2021-04-26 01:49:12 +02:00
|
|
|
|
|
|
|
<div id="outline-container-orgd1313f9" class="outline-2">
|
|
|
|
<h2 id="orgd1313f9"><span class="section-number-2">2</span> Computation</h2>
|
|
|
|
<div class="outline-text-2" id="text-2">
|
|
|
|
<p>
|
|
|
|
The computed data is stored in the context so that it can be reused
|
|
|
|
by different kernels. To ensure that the data is valid, for each
|
|
|
|
computed data the date of the context is stored when it is computed.
|
|
|
|
To know if some data needs to be recomputed, we check if the date of
|
|
|
|
the dependencies are more recent than the date of the data to
|
|
|
|
compute. If it is the case, then the data is recomputed and the
|
|
|
|
current date is stored.
|
|
|
|
</p>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
<div id="outline-container-org3db28d6" class="outline-3">
|
|
|
|
<h3 id="org3db28d6"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
|
|
|
<div class="outline-text-3" id="text-2-1">
|
|
|
|
</div>
|
|
|
|
<div id="outline-container-orgb787bba" class="outline-4">
|
|
|
|
<h4 id="orgb787bba"><span class="section-number-4">2.1.1</span> Get</h4>
|
|
|
|
<div class="outline-text-4" id="text-2-1-1">
|
|
|
|
<div class="org-src-container">
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
|
|
|
</pre>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
<div id="outline-container-orgaa15136" class="outline-4">
|
|
|
|
<h4 id="orgaa15136"><span class="section-number-4">2.1.2</span> Compute</h4>
|
|
|
|
<div class="outline-text-4" id="text-2-1-2">
|
|
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<table id="org53d1927" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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</colgroup>
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<tbody>
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<tr>
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<td class="org-left">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">coord[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron coordinates</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">ee<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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</tbody>
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</table>
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_ee_distance_f</span><span style="color: #000000; background-color: #ffffff;">(context, elec_num, walk_num, coord, ee_distance)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
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<span style="color: #a020f0;">result</span>(info)
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<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
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<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
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<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,3,walk_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance(elec_num,elec_num,walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
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info = QMCKL_SUCCESS
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<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
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info = QMCKL_INVALID_CONTEXT
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<span style="color: #a020f0;">return</span>
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<span style="color: #a020f0;">endif</span>
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<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
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info = QMCKL_INVALID_ARG_2
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<span style="color: #a020f0;">return</span>
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<span style="color: #a020f0;">endif</span>
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<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
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info = QMCKL_INVALID_ARG_3
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<span style="color: #a020f0;">return</span>
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<span style="color: #a020f0;">endif</span>
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!<span style="color: #b22222;">$OMP PARALLEL DO DEFAULT(NONE) &</span>
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!<span style="color: #b22222;">$OMP SHARED(elec_num, walk_num, coord, ee_distance)</span>
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!<span style="color: #b22222;">$OMP PRIVATE(k)</span>
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<span style="color: #a020f0;">do</span> k=1,walk_num
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info = qmckl_distance(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
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coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
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coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
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ee_distance(1,1,k), elec_num)
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<span style="color: #a020f0;">end do</span>
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!<span style="color: #b22222;">$OMP END PARALLEL DO</span>
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<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ee_distance_f</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-org9567118" class="outline-4">
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<h4 id="org9567118"><span class="section-number-4">2.1.3</span> Test</h4>
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<div class="outline-text-4" id="text-2-1-3">
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<div class="org-src-container">
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<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
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<span style="color: #0000ff;">munit_assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">distance</span>[walk_num*num*num];
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rc = qmckl_get_electron_ee_distance(context, distance);
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rc = qmckl_get_electron_ee_distance(context, distance);
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<span style="color: #0000ff;">munit_assert_double</span>(<span style="color: #228b22;">distance</span>[0], ==, 0.);
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<span style="color: #0000ff;">munit_assert_double</span>(<span style="color: #228b22;">distance</span>[1], ==, <span style="color: #228b22;">distance</span>[num]);
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<span style="color: #0000ff;">munit_assert_double_equal</span>(<span style="color: #228b22;">distance</span>[1], 8.6114953086801, 12);
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</pre>
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</div>
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</div>
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</div>
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</div>
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</div>
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2021-04-21 01:58:32 +02:00
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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2021-04-26 01:49:12 +02:00
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<p class="date">Created: 2021-04-25 Sun 23:49</p>
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2021-04-21 01:58:32 +02:00
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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</html>
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