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@ -4,7 +4,7 @@
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<title>QMCkl source code documentation</title>
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<!-- 2020-10-29 Thu 00:15 -->
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<!-- 2020-10-31 Sat 18:09 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="generator" content="Org-mode" />
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||||
<style type="text/css">
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@ -540,7 +540,7 @@ be implemented adapted to different problem sizes.
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||||
</div>
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||||
</div>
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<div id="postamble" class="status">
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<p class="date">Created: 2020-10-29 Thu 00:15</p>
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<p class="date">Created: 2020-10-31 Sat 18:09</p>
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||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
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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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|
||||
@ -4,7 +4,7 @@
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||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<title>QMCkl C header</title>
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<!-- 2020-10-29 Thu 00:15 -->
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<!-- 2020-10-31 Sat 18:09 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="generator" content="Org-mode" />
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<style type="text/css">
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@ -247,7 +247,7 @@ header files.
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</div>
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</div>
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<div id="postamble" class="status">
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<p class="date">Created: 2020-10-29 Thu 00:15</p>
|
||||
<p class="date">Created: 2020-10-31 Sat 18:09</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
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||||
|
||||
@ -4,7 +4,7 @@
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||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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||||
<head>
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<title>Atomic Orbitals</title>
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<!-- 2020-10-29 Thu 00:15 -->
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<!-- 2020-10-31 Sat 18:09 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="generator" content="Org-mode" />
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<style type="text/css">
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@ -349,10 +349,10 @@ maximum value given in input for each of the \(n\) points:
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<div class="outline-text-4" id="text-1-1-3">
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<div class="org-src-container">
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<pre class="src src-C">qmckl_exit_code qmckl_ao_powers(qmckl_context context,
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int64_t n,
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double *X, int32_t *LMAX,
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double *P, int64_t LDP);
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<pre class="src src-C">qmckl_exit_code qmckl_ao_powers(const qmckl_context context,
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const int64_t n,
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const double *X, const int32_t *LMAX,
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const double *P, const int64_t LDP);
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</pre>
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</div>
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</div>
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@ -514,11 +514,11 @@ all polynomials with an angular momentum up to <code>lmax</code>.
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<div class="outline-text-4" id="text-1-2-3">
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<div class="org-src-container">
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<pre class="src src-C">qmckl_exit_code qmckl_ao_polynomial_vgl(qmckl_context context,
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double *X, double *R,
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int32_t lmax, int64_t *n,
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int32_t *L, int64_t ldl,
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double *VGL, int64_t ldv);
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<pre class="src src-C">qmckl_exit_code qmckl_ao_polynomial_vgl(const qmckl_context context,
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const double *X, const double *R,
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const int32_t lmax, const int64_t *n,
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const int32_t *L, const int64_t ldl,
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const double *VGL, const int64_t ldv);
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</pre>
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</div>
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</div>
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@ -644,7 +644,7 @@ end function qmckl_ao_polynomial_vgl_f
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</div>
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</div>
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<div id="postamble" class="status">
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<p class="date">Created: 2020-10-29 Thu 00:15</p>
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<p class="date">Created: 2020-10-31 Sat 18:09</p>
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<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
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||||
@ -4,7 +4,7 @@
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||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<title>Context</title>
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<!-- 2020-10-29 Thu 00:15 -->
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<!-- 2020-10-31 Sat 18:09 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="generator" content="Org-mode" />
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<style type="text/css">
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@ -190,36 +190,49 @@ for the JavaScript code in this tag.
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<ul>
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<li><a href="#sec-2-1">2.1. <code>qmckl_context_update_precision</code></a>
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<ul>
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<li><a href="#sec-2-1-1">2.1.1. Source</a></li>
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||||
<li><a href="#sec-2-1-1">2.1.1. Header</a></li>
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||||
<li><a href="#sec-2-1-2">2.1.2. Source</a></li>
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</ul>
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</li>
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<li><a href="#sec-2-2">2.2. <code>qmckl_context_update_range</code></a>
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<ul>
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<li><a href="#sec-2-2-1">2.2.1. Source</a></li>
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<li><a href="#sec-2-2-1">2.2.1. Header</a></li>
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||||
<li><a href="#sec-2-2-2">2.2.2. Source</a></li>
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</ul>
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</li>
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<li><a href="#sec-2-3">2.3. <code>qmckl_context_set_precision</code></a>
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<ul>
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<li><a href="#sec-2-3-1">2.3.1. Source</a></li>
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||||
<li><a href="#sec-2-3-1">2.3.1. Header</a></li>
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||||
<li><a href="#sec-2-3-2">2.3.2. Source</a></li>
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</ul>
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</li>
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<li><a href="#sec-2-4">2.4. <code>qmckl_context_set_range</code></a>
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<ul>
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<li><a href="#sec-2-4-1">2.4.1. Source</a></li>
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<li><a href="#sec-2-4-1">2.4.1. Header</a></li>
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<li><a href="#sec-2-4-2">2.4.2. Source</a></li>
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</ul>
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</li>
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<li><a href="#sec-2-5">2.5. <code>qmckl_context_get_precision</code></a>
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<ul>
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<li><a href="#sec-2-5-1">2.5.1. Source</a></li>
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<li><a href="#sec-2-5-1">2.5.1. Header</a></li>
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||||
<li><a href="#sec-2-5-2">2.5.2. Source</a></li>
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</ul>
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</li>
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<li><a href="#sec-2-6">2.6. <code>qmckl_context_get_range</code></a>
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<ul>
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<li><a href="#sec-2-6-1">2.6.1. Source</a></li>
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<li><a href="#sec-2-6-1">2.6.1. Header</a></li>
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<li><a href="#sec-2-6-2">2.6.2. Source</a></li>
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</ul>
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</li>
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</ul>
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</li>
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<li><a href="#sec-3">3. Info about the molecular system</a>
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<ul>
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<li><a href="#sec-3-1">3.1. <span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_coord</code></a></li>
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<li><a href="#sec-3-2">3.2. <span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_charge</code></a></li>
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<li><a href="#sec-3-3">3.3. <span class="todo TODO">TODO</span> <code>qmckl_context_set_elec_num</code></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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@ -563,14 +576,19 @@ The update functions return <code>QMCKL_SUCCESS</code> or <code>QMCKL_FAILURE</c
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<h3 id="sec-2-1"><span class="section-number-3">2.1</span> <code>qmckl_context_update_precision</code></h3>
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<div class="outline-text-3" id="text-2-1">
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</div><div id="outline-container-sec-2-1-1" class="outline-4">
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<h4 id="sec-2-1-1"><span class="section-number-4">2.1.1</span> Source</h4>
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<h4 id="sec-2-1-1"><span class="section-number-4">2.1.1</span> Header</h4>
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<div class="outline-text-4" id="text-2-1-1">
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||||
<div class="org-src-container">
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<pre class="src src-C">qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision);
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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-sec-2-1-2" class="outline-4">
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<h4 id="sec-2-1-2"><span class="section-number-4">2.1.2</span> Source</h4>
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<div class="outline-text-4" id="text-2-1-2">
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<div class="org-src-container">
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<pre class="src src-C">qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision) {
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@ -594,14 +612,19 @@ The update functions return <code>QMCKL_SUCCESS</code> or <code>QMCKL_FAILURE</c
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<h3 id="sec-2-2"><span class="section-number-3">2.2</span> <code>qmckl_context_update_range</code></h3>
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<div class="outline-text-3" id="text-2-2">
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</div><div id="outline-container-sec-2-2-1" class="outline-4">
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<h4 id="sec-2-2-1"><span class="section-number-4">2.2.1</span> Source</h4>
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<h4 id="sec-2-2-1"><span class="section-number-4">2.2.1</span> Header</h4>
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<div class="outline-text-4" id="text-2-2-1">
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<div class="org-src-container">
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<pre class="src src-C">qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range);
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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-sec-2-2-2" class="outline-4">
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<h4 id="sec-2-2-2"><span class="section-number-4">2.2.2</span> Source</h4>
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<div class="outline-text-4" id="text-2-2-2">
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<div class="org-src-container">
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<pre class="src src-C">qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range) {
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@ -625,14 +648,19 @@ The update functions return <code>QMCKL_SUCCESS</code> or <code>QMCKL_FAILURE</c
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<h3 id="sec-2-3"><span class="section-number-3">2.3</span> <code>qmckl_context_set_precision</code></h3>
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<div class="outline-text-3" id="text-2-3">
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||||
</div><div id="outline-container-sec-2-3-1" class="outline-4">
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<h4 id="sec-2-3-1"><span class="section-number-4">2.3.1</span> Source</h4>
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<h4 id="sec-2-3-1"><span class="section-number-4">2.3.1</span> Header</h4>
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<div class="outline-text-4" id="text-2-3-1">
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<div class="org-src-container">
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<pre class="src src-C">qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision);
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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-sec-2-3-2" class="outline-4">
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<h4 id="sec-2-3-2"><span class="section-number-4">2.3.2</span> Source</h4>
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<div class="outline-text-4" id="text-2-3-2">
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<div class="org-src-container">
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<pre class="src src-C">qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision) {
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@ -654,14 +682,19 @@ The update functions return <code>QMCKL_SUCCESS</code> or <code>QMCKL_FAILURE</c
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<h3 id="sec-2-4"><span class="section-number-3">2.4</span> <code>qmckl_context_set_range</code></h3>
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<div class="outline-text-3" id="text-2-4">
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</div><div id="outline-container-sec-2-4-1" class="outline-4">
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<h4 id="sec-2-4-1"><span class="section-number-4">2.4.1</span> Source</h4>
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<h4 id="sec-2-4-1"><span class="section-number-4">2.4.1</span> Header</h4>
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<div class="outline-text-4" id="text-2-4-1">
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<div class="org-src-container">
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<pre class="src src-C">qmckl_context qmckl_context_set_range(const qmckl_context context, const int range);
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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-sec-2-4-2" class="outline-4">
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<h4 id="sec-2-4-2"><span class="section-number-4">2.4.2</span> Source</h4>
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<div class="outline-text-4" id="text-2-4-2">
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<div class="org-src-container">
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<pre class="src src-C">qmckl_context qmckl_context_set_range(const qmckl_context context, const int range) {
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@ -684,14 +717,19 @@ The update functions return <code>QMCKL_SUCCESS</code> or <code>QMCKL_FAILURE</c
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<h3 id="sec-2-5"><span class="section-number-3">2.5</span> <code>qmckl_context_get_precision</code></h3>
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<div class="outline-text-3" id="text-2-5">
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</div><div id="outline-container-sec-2-5-1" class="outline-4">
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<h4 id="sec-2-5-1"><span class="section-number-4">2.5.1</span> Source</h4>
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<h4 id="sec-2-5-1"><span class="section-number-4">2.5.1</span> Header</h4>
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<div class="outline-text-4" id="text-2-5-1">
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<div class="org-src-container">
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<pre class="src src-C">int qmckl_context_get_precision(const qmckl_context context);
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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-sec-2-5-2" class="outline-4">
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<h4 id="sec-2-5-2"><span class="section-number-4">2.5.2</span> Source</h4>
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<div class="outline-text-4" id="text-2-5-2">
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<div class="org-src-container">
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<pre class="src src-C">int qmckl_context_get_precision(const qmckl_context context) {
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@ -708,14 +746,19 @@ The update functions return <code>QMCKL_SUCCESS</code> or <code>QMCKL_FAILURE</c
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<h3 id="sec-2-6"><span class="section-number-3">2.6</span> <code>qmckl_context_get_range</code></h3>
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<div class="outline-text-3" id="text-2-6">
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</div><div id="outline-container-sec-2-6-1" class="outline-4">
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<h4 id="sec-2-6-1"><span class="section-number-4">2.6.1</span> Source</h4>
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<h4 id="sec-2-6-1"><span class="section-number-4">2.6.1</span> Header</h4>
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<div class="outline-text-4" id="text-2-6-1">
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<div class="org-src-container">
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<pre class="src src-C">int qmckl_context_get_range(const qmckl_context context);
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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-sec-2-6-2" class="outline-4">
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<h4 id="sec-2-6-2"><span class="section-number-4">2.6.2</span> Source</h4>
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<div class="outline-text-4" id="text-2-6-2">
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<div class="org-src-container">
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<pre class="src src-C">int qmckl_context_get_range(const qmckl_context context) {
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@ -729,9 +772,24 @@ The update functions return <code>QMCKL_SUCCESS</code> or <code>QMCKL_FAILURE</c
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</div>
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</div>
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</div>
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<div id="outline-container-sec-3" class="outline-2">
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<h2 id="sec-3"><span class="section-number-2">3</span> Info about the molecular system</h2>
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<div class="outline-text-2" id="text-3">
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</div><div id="outline-container-sec-3-1" class="outline-3">
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<h3 id="sec-3-1"><span class="section-number-3">3.1</span> <span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_coord</code></h3>
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</div>
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<div id="outline-container-sec-3-2" class="outline-3">
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<h3 id="sec-3-2"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_charge</code></h3>
|
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</div>
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<div id="outline-container-sec-3-3" class="outline-3">
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<h3 id="sec-3-3"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> <code>qmckl_context_set_elec_num</code></h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-10-29 Thu 00:15</p>
|
||||
<p class="date">Created: 2020-10-31 Sat 18:09</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
|
||||
@ -4,7 +4,7 @@
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<title>Computation of distances</title>
|
||||
<!-- 2020-10-29 Thu 00:15 -->
|
||||
<!-- 2020-10-31 Sat 18:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="generator" content="Org-mode" />
|
||||
<style type="text/css">
|
||||
@ -210,7 +210,7 @@ Function for the computation of distances between particles.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
3 files are produced:
|
||||
4 files are produced:
|
||||
</p>
|
||||
<ul class="org-ul">
|
||||
<li>a header file : <code>qmckl_distance.h</code>
|
||||
@ -367,12 +367,12 @@ transposed.
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">qmckl_exit_code qmckl_distance_sq(qmckl_context context,
|
||||
char transa, char transb,
|
||||
int64_t m, int64_t n,
|
||||
double *A, int64_t lda,
|
||||
double *B, int64_t ldb,
|
||||
double *C, int64_t ldc);
|
||||
<pre class="src src-C">qmckl_exit_code qmckl_distance_sq(const qmckl_context context,
|
||||
const char transa, const char transb,
|
||||
const int64_t m, const int64_t n,
|
||||
const double *A, const int64_t lda,
|
||||
const double *B, const int64_t ldb,
|
||||
const double *C, const int64_t ldc);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
@ -515,7 +515,7 @@ end function qmckl_distance_sq_f
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-10-29 Thu 00:15</p>
|
||||
<p class="date">Created: 2020-10-31 Sat 18:09</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
|
||||
@ -4,7 +4,7 @@
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<title>Memory management</title>
|
||||
<!-- 2020-10-29 Thu 00:15 -->
|
||||
<!-- 2020-10-31 Sat 18:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="generator" content="Org-mode" />
|
||||
<style type="text/css">
|
||||
@ -244,7 +244,7 @@ Analogous of <code>malloc, but passing a context and a signed 64-bit integers as
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-10-29 Thu 00:15</p>
|
||||
<p class="date">Created: 2020-10-31 Sat 18:09</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
|
||||
@ -4,7 +4,7 @@
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<title>QMCkl test</title>
|
||||
<!-- 2020-10-29 Thu 00:15 -->
|
||||
<!-- 2020-10-31 Sat 18:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="generator" content="Org-mode" />
|
||||
<style type="text/css">
|
||||
@ -229,7 +229,7 @@ int main(int argc, char* argv[MUNIT_ARRAY_PARAM(argc + 1)]) {
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-10-29 Thu 00:15</p>
|
||||
<p class="date">Created: 2020-10-31 Sat 18:09</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user