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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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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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<!-- 2022-11-16 Wed 21:22 -->
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<!-- 2022-11-16 Wed 21:25 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
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||||
<p class="date">Created: 2022-11-16 Wed 21:25</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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||||
</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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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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<!-- 2022-11-16 Wed 21:22 -->
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||||
<!-- 2022-11-16 Wed 21:25 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org95da484">1. Installing QMCkl</a>
|
||||
<li><a href="#org81816b8">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgb6a40b4">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org4fd3adb">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org4a353e0">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org6ec4830">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd0dc1df">2. Using QMCkl</a></li>
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||||
<li><a href="#org32438cf">3. Developing in QMCkl</a>
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||||
<li><a href="#org4efdbfe">2. Using QMCkl</a></li>
|
||||
<li><a href="#org4836fae">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org5463440">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgb76ef37">3.2. Source code editing</a></li>
|
||||
<li><a href="#org16044d1">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgc4e9fb2">3.4. Coding rules</a></li>
|
||||
<li><a href="#org641b292">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgea2b8ac">3.6. Naming conventions</a></li>
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||||
<li><a href="#org27b66a2">3.7. Application programming interface</a></li>
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||||
<li><a href="#org1487971">3.8. Global state</a></li>
|
||||
<li><a href="#org3c34a27">3.9. Headers</a></li>
|
||||
<li><a href="#orge05c804">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgfbc303e">3.11. High-level functions</a></li>
|
||||
<li><a href="#org71d52c2">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org201d0a6">3.13. Algorithms</a></li>
|
||||
<li><a href="#org0494f0b">3.1. Literate programming</a></li>
|
||||
<li><a href="#org142d76f">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgc9f0624">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org1b34fc3">3.4. Coding rules</a></li>
|
||||
<li><a href="#org8518419">3.5. Design of the library</a></li>
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||||
<li><a href="#org6082d32">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org32d0994">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org5f61ab7">3.8. Global state</a></li>
|
||||
<li><a href="#org7b8401c">3.9. Headers</a></li>
|
||||
<li><a href="#org03403d7">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org181f2dd">3.11. High-level functions</a></li>
|
||||
<li><a href="#orga291cdf">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org203a482">3.13. Algorithms</a></li>
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||||
</ul>
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||||
</li>
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</ul>
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||||
</div>
|
||||
</div>
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|
||||
<div id="outline-container-org95da484" class="outline-2">
|
||||
<h2 id="org95da484"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org81816b8" class="outline-2">
|
||||
<h2 id="org81816b8"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-orgb6a40b4" class="outline-3">
|
||||
<h3 id="orgb6a40b4"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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||||
<div id="outline-container-org4a353e0" class="outline-3">
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||||
<h3 id="org4a353e0"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org4fd3adb" class="outline-3">
|
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<h3 id="org4fd3adb"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org6ec4830" class="outline-3">
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||||
<h3 id="org6ec4830"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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||||
<p>
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||||
To compile from the source repository, additional dependencies are
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||||
@ -409,8 +409,8 @@ to be executed first.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orgd0dc1df" class="outline-2">
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<h2 id="orgd0dc1df"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org4efdbfe" class="outline-2">
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||||
<h2 id="org4efdbfe"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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||||
<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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||||
</div>
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</div>
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||||
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||||
<div id="outline-container-org32438cf" class="outline-2">
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||||
<h2 id="org32438cf"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org4836fae" class="outline-2">
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||||
<h2 id="org4836fae"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div class="outline-text-2" id="text-3">
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||||
</div>
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||||
<div id="outline-container-org5463440" class="outline-3">
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||||
<h3 id="org5463440"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org0494f0b" class="outline-3">
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||||
<h3 id="org0494f0b"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div class="outline-text-3" id="text-3-1">
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||||
<p>
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||||
In a traditional source code, most of the lines of source files of a program
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@ -494,8 +494,8 @@ tarball contains the generated source code.
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||||
</div>
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||||
</div>
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<div id="outline-container-orgb76ef37" class="outline-3">
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<h3 id="orgb76ef37"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org142d76f" class="outline-3">
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||||
<h3 id="org142d76f"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div class="outline-text-3" id="text-3-2">
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||||
<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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||||
@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org16044d1" class="outline-3">
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||||
<h3 id="org16044d1"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orgc9f0624" class="outline-3">
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||||
<h3 id="orgc9f0624"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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||||
<p>
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||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgc4e9fb2" class="outline-3">
|
||||
<h3 id="orgc4e9fb2"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org1b34fc3" class="outline-3">
|
||||
<h3 id="org1b34fc3"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org641b292" class="outline-3">
|
||||
<h3 id="org641b292"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org8518419" class="outline-3">
|
||||
<h3 id="org8518419"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea2b8ac" class="outline-3">
|
||||
<h3 id="orgea2b8ac"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org6082d32" class="outline-3">
|
||||
<h3 id="org6082d32"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
|
||||
|
||||
<div id="outline-container-org27b66a2" class="outline-3">
|
||||
<h3 id="org27b66a2"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org32d0994" class="outline-3">
|
||||
<h3 id="org32d0994"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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||||
</div>
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</div>
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<div id="outline-container-org1487971" class="outline-3">
|
||||
<h3 id="org1487971"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org5f61ab7" class="outline-3">
|
||||
<h3 id="org5f61ab7"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org72fe957">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org1914833">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
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||||
</p>
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||||
@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org3c34a27" class="outline-3">
|
||||
<h3 id="org3c34a27"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org7b8401c" class="outline-3">
|
||||
<h3 id="org7b8401c"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge05c804" class="outline-3">
|
||||
<h3 id="orge05c804"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org03403d7" class="outline-3">
|
||||
<h3 id="org03403d7"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org72fe957"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org1914833"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
if they need temporary memory it should be provided in input.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbc303e" class="outline-3">
|
||||
<h3 id="orgfbc303e"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org181f2dd" class="outline-3">
|
||||
<h3 id="org181f2dd"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71d52c2" class="outline-3">
|
||||
<h3 id="org71d52c2"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orga291cdf" class="outline-3">
|
||||
<h3 id="orga291cdf"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -828,7 +828,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org72fe957"><code>context</code></a> variable.
|
||||
specified in the <a href="#org1914833"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org201d0a6" class="outline-3">
|
||||
<h3 id="org201d0a6"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org203a482" class="outline-3">
|
||||
<h3 id="org203a482"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:25</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge3ff958">1. Introduction</a></li>
|
||||
<li><a href="#org429ea4d">2. Context</a>
|
||||
<li><a href="#org324d2af">1. Introduction</a></li>
|
||||
<li><a href="#orgb6c7bb6">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1e7867f">2.1. Constant data</a>
|
||||
<li><a href="#org679c2ba">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgf20bf79">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org1eaaea7">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org47f79a9">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf7d03f1">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orge3c2acb">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org3b2a674">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07f4e1a">2.1.2. Access functions</a>
|
||||
<li><a href="#orgde59ea6">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org43ee852">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org915851b">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org9fe5514">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgdd15f59">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb284461">2.2. Computed data</a>
|
||||
<li><a href="#orga359f20">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org712075c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org6d35f27">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgd4aa1fa">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org9e8af42">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org1ff47bc">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgcf2d97d">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge09d5c1">3. Radial part</a>
|
||||
<li><a href="#org3796631">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc6ac57">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb5bfe3c">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org00181a3">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org3924ef5">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org05f5b5a">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orga50b42f">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92ac776">4. Polynomial part</a>
|
||||
<li><a href="#orgebdcab0">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd40356">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org6723150">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgaeea66e">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org840ae52">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org327d3c8">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org1976c0f">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org0579156">5.1. Values only</a>
|
||||
<li><a href="#org7b19147">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org0c1d5a4">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org4ca8530">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgfbbfd94">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgcddfc20">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org244486b">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgef24274">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5598085">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgeaaa1c7">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf417682">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org21f9558">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org6824aa8">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgf052f9b">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org69f37e2">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org8b5a32d">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3ff958" class="outline-2">
|
||||
<h2 id="orge3ff958"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org324d2af" class="outline-2">
|
||||
<h2 id="org324d2af"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org429ea4d" class="outline-2">
|
||||
<h2 id="org429ea4d"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgb6c7bb6" class="outline-2">
|
||||
<h2 id="orgb6c7bb6"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1e7867f" class="outline-3">
|
||||
<h3 id="org1e7867f"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org679c2ba" class="outline-3">
|
||||
<h3 id="org679c2ba"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The following arrays are stored in the context, and need to be set
|
||||
when initializing the library:
|
||||
</p>
|
||||
|
||||
<table id="org51c2e69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d423c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org4277933"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org3b5e240"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgee398d0"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org98587f8"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf20bf79" class="outline-4">
|
||||
<h4 id="orgf20bf79"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org1eaaea7" class="outline-4">
|
||||
<h4 id="org1eaaea7"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org429ea4d">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb6c7bb6">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47f79a9" class="outline-5">
|
||||
<h5 id="org47f79a9"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orge3c2acb" class="outline-5">
|
||||
<h5 id="orge3c2acb"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7d03f1" class="outline-5">
|
||||
<h5 id="orgf7d03f1"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3b2a674" class="outline-5">
|
||||
<h5 id="org3b2a674"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07f4e1a" class="outline-4">
|
||||
<h4 id="org07f4e1a"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgde59ea6" class="outline-4">
|
||||
<h4 id="orgde59ea6"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org429ea4d">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb6c7bb6">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43ee852" class="outline-5">
|
||||
<h5 id="org43ee852"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org9fe5514" class="outline-5">
|
||||
<h5 id="org9fe5514"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org915851b" class="outline-5">
|
||||
<h5 id="org915851b"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgdd15f59" class="outline-5">
|
||||
<h5 id="orgdd15f59"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb284461" class="outline-3">
|
||||
<h3 id="orgb284461"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orga359f20" class="outline-3">
|
||||
<h3 id="orga359f20"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org712075c" class="outline-4">
|
||||
<h4 id="org712075c"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org9e8af42" class="outline-4">
|
||||
<h4 id="org9e8af42"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d35f27" class="outline-4">
|
||||
<h4 id="org6d35f27"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org1ff47bc" class="outline-4">
|
||||
<h4 id="org1ff47bc"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4aa1fa" class="outline-4">
|
||||
<h4 id="orgd4aa1fa"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgcf2d97d" class="outline-4">
|
||||
<h4 id="orgcf2d97d"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1482,7 +1482,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgb5bfe3c">3.2</a>.
|
||||
See section <a href="#org05f5b5a">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orgb5bfe3c">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org00181a3">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orga50b42f">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org00181a3">3.3</a>.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||
evaluated at the current coordinates.
|
||||
See section <a href="#org327d3c8">5</a>.
|
||||
See section <a href="#org1976c0f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org327d3c8">5</a>.
|
||||
the current coordinates. See section <a href="#org1976c0f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge09d5c1" class="outline-2">
|
||||
<h2 id="orge09d5c1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org3796631" class="outline-2">
|
||||
<h2 id="org3796631"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgcc6ac57" class="outline-3">
|
||||
<h3 id="orgcc6ac57"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org3924ef5" class="outline-3">
|
||||
<h3 id="org3924ef5"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5bfe3c" class="outline-3">
|
||||
<h3 id="orgb5bfe3c"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org05f5b5a" class="outline-3">
|
||||
<h3 id="org05f5b5a"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org66cfdde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga40d710" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00181a3" class="outline-3">
|
||||
<h3 id="org00181a3"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orga50b42f" class="outline-3">
|
||||
<h3 id="orga50b42f"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgc734629" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c2bd1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92ac776" class="outline-2">
|
||||
<h2 id="org92ac776"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgebdcab0" class="outline-2">
|
||||
<h2 id="orgebdcab0"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd40356" class="outline-3">
|
||||
<h3 id="orgfd40356"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgaeea66e" class="outline-3">
|
||||
<h3 id="orgaeea66e"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgfd2223a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbb9f2a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6723150" class="outline-3">
|
||||
<h3 id="org6723150"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org840ae52" class="outline-3">
|
||||
<h3 id="org840ae52"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgcd64436" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf01727b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3143,18 +3143,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org327d3c8" class="outline-2">
|
||||
<h2 id="org327d3c8"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org1976c0f" class="outline-2">
|
||||
<h2 id="org1976c0f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org0579156" class="outline-3">
|
||||
<h3 id="org0579156"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org7b19147" class="outline-3">
|
||||
<h3 id="org7b19147"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org0c1d5a4" class="outline-4">
|
||||
<h4 id="org0c1d5a4"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgcddfc20" class="outline-4">
|
||||
<h4 id="orgcddfc20"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org842da10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org194cc64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3390,10 +3390,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ca8530" class="outline-4">
|
||||
<h4 id="org4ca8530"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org244486b" class="outline-4">
|
||||
<h4 id="org244486b"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org26f6799" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf287b1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3551,8 +3551,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbbfd94" class="outline-4">
|
||||
<h4 id="orgfbbfd94"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgef24274" class="outline-4">
|
||||
<h4 id="orgef24274"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3601,14 +3601,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5598085" class="outline-3">
|
||||
<h3 id="org5598085"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgeaaa1c7" class="outline-3">
|
||||
<h3 id="orgeaaa1c7"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf417682" class="outline-4">
|
||||
<h4 id="orgf417682"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgf052f9b" class="outline-4">
|
||||
<h4 id="orgf052f9b"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org4bceaf3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2691d6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3873,10 +3873,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21f9558" class="outline-4">
|
||||
<h4 id="org21f9558"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org69f37e2" class="outline-4">
|
||||
<h4 id="org69f37e2"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org4e03251" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc461130" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4035,8 +4035,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6824aa8" class="outline-4">
|
||||
<h4 id="org6824aa8"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org8b5a32d" class="outline-4">
|
||||
<h4 id="org8b5a32d"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4088,7 +4088,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:25 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9c55b6c">-</a></li>
|
||||
<li><a href="#orgbda93b4">1. Data types</a>
|
||||
<li><a href="#org226243c">-</a></li>
|
||||
<li><a href="#org0fa2ec0">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orge8d87a3">1.1. Vector</a></li>
|
||||
<li><a href="#org8eef67e">1.2. Matrix</a></li>
|
||||
<li><a href="#org6a8aaa6">1.3. Tensor</a></li>
|
||||
<li><a href="#org6890afa">1.4. Reshaping</a>
|
||||
<li><a href="#orga5cdc3c">1.1. Vector</a></li>
|
||||
<li><a href="#org98d5819">1.2. Matrix</a></li>
|
||||
<li><a href="#org8e5da9b">1.3. Tensor</a></li>
|
||||
<li><a href="#orgad494bd">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8df9d4">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org9ea5719">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org0b94f26">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org2907fb3">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org2377595">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orge14fe2a">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgee81aad">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orge36d78e">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org9e990fd">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orge46ee80">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org4a7b92e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org12c3345">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org054e50d">1.5. Access macros</a></li>
|
||||
<li><a href="#orgb0d790b">1.6. Set all elements</a>
|
||||
<li><a href="#org4e427f5">1.5. Access macros</a></li>
|
||||
<li><a href="#orgcc1c5e6">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orge26554f">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgf823f9e">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org800c7b8">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgec9f48c">1.6.1. Vector</a></li>
|
||||
<li><a href="#org25caccd">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orga9e2646">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29bac35">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org88cde47">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a4ced8">2. Matrix operations</a>
|
||||
<li><a href="#org5bb4e0d">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orga89aa4b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org56cf851">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orga7b3bed">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org4aa1c17">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org7a25784">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org7468fe6">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org5c1f296">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org954914e">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org7f18fc4">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org029e30b">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgadd8cb7">2.5.1. C interface</a></li>
|
||||
<li><a href="#org535f6a0">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8424b45">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org63cbaba">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c55b6c" class="outline-2">
|
||||
<h2 id="org9c55b6c">-</h2>
|
||||
<div class="outline-text-2" id="text-org9c55b6c">
|
||||
<div id="outline-container-org226243c" class="outline-2">
|
||||
<h2 id="org226243c">-</h2>
|
||||
<div class="outline-text-2" id="text-org226243c">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbda93b4" class="outline-2">
|
||||
<h2 id="orgbda93b4"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org0fa2ec0" class="outline-2">
|
||||
<h2 id="org0fa2ec0"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orge8d87a3" class="outline-3">
|
||||
<h3 id="orge8d87a3"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orga5cdc3c" class="outline-3">
|
||||
<h3 id="orga5cdc3c"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eef67e" class="outline-3">
|
||||
<h3 id="org8eef67e"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org98d5819" class="outline-3">
|
||||
<h3 id="org98d5819"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a8aaa6" class="outline-3">
|
||||
<h3 id="org6a8aaa6"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org8e5da9b" class="outline-3">
|
||||
<h3 id="org8e5da9b"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6890afa" class="outline-3">
|
||||
<h3 id="org6890afa"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgad494bd" class="outline-3">
|
||||
<h3 id="orgad494bd"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Reshaping occurs in-place and the pointer to the data is copied.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8df9d4" class="outline-4">
|
||||
<h4 id="orgf8df9d4"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgee81aad" class="outline-4">
|
||||
<h4 id="orgee81aad"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ea5719" class="outline-4">
|
||||
<h4 id="org9ea5719"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orge36d78e" class="outline-4">
|
||||
<h4 id="orge36d78e"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b94f26" class="outline-4">
|
||||
<h4 id="org0b94f26"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org9e990fd" class="outline-4">
|
||||
<h4 id="org9e990fd"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2907fb3" class="outline-4">
|
||||
<h4 id="org2907fb3"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orge46ee80" class="outline-4">
|
||||
<h4 id="orge46ee80"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2377595" class="outline-4">
|
||||
<h4 id="org2377595"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org4a7b92e" class="outline-4">
|
||||
<h4 id="org4a7b92e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge14fe2a" class="outline-4">
|
||||
<h4 id="orge14fe2a"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org12c3345" class="outline-4">
|
||||
<h4 id="org12c3345"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org054e50d" class="outline-3">
|
||||
<h3 id="org054e50d"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org4e427f5" class="outline-3">
|
||||
<h3 id="org4e427f5"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0d790b" class="outline-3">
|
||||
<h3 id="orgb0d790b"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgcc1c5e6" class="outline-3">
|
||||
<h3 id="orgcc1c5e6"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-orge26554f" class="outline-4">
|
||||
<h4 id="orge26554f"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgec9f48c" class="outline-4">
|
||||
<h4 id="orgec9f48c"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf823f9e" class="outline-4">
|
||||
<h4 id="orgf823f9e"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org25caccd" class="outline-4">
|
||||
<h4 id="org25caccd"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org800c7b8" class="outline-4">
|
||||
<h4 id="org800c7b8"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orga9e2646" class="outline-4">
|
||||
<h4 id="orga9e2646"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29bac35" class="outline-3">
|
||||
<h3 id="org29bac35"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org88cde47" class="outline-3">
|
||||
<h3 id="org88cde47"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a4ced8" class="outline-2">
|
||||
<h2 id="org9a4ced8"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org5bb4e0d" class="outline-2">
|
||||
<h2 id="org5bb4e0d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga89aa4b" class="outline-3">
|
||||
<h3 id="orga89aa4b"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org7468fe6" class="outline-3">
|
||||
<h3 id="org7468fe6"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org85c4aa9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc25da84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56cf851" class="outline-3">
|
||||
<h3 id="org56cf851"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org5c1f296" class="outline-3">
|
||||
<h3 id="org5c1f296"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1022,7 +1022,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org2ebd45b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b5852f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7b3bed" class="outline-3">
|
||||
<h3 id="orga7b3bed"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org954914e" class="outline-3">
|
||||
<h3 id="org954914e"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org313271a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c9cc1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4aa1c17" class="outline-3">
|
||||
<h3 id="org4aa1c17"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org7f18fc4" class="outline-3">
|
||||
<h3 id="org7f18fc4"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1334,7 +1334,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="orgc345b0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65240f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a25784" class="outline-3">
|
||||
<h3 id="org7a25784"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org029e30b" class="outline-3">
|
||||
<h3 id="org029e30b"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org6357ab3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80bec4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadd8cb7" class="outline-4">
|
||||
<h4 id="orgadd8cb7"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org535f6a0" class="outline-4">
|
||||
<h4 id="org535f6a0"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8424b45" class="outline-3">
|
||||
<h3 id="org8424b45"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org63cbaba" class="outline-3">
|
||||
<h3 id="org63cbaba"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:25</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:25 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5c5408c">1. Context handling</a>
|
||||
<li><a href="#org310a01f">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orga30b31e">1.1. Data structure</a></li>
|
||||
<li><a href="#org1827107">1.2. Creation</a></li>
|
||||
<li><a href="#orge05a37a">1.3. Locking</a></li>
|
||||
<li><a href="#orgc55587f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org26ab266">1.5. Destroy</a></li>
|
||||
<li><a href="#orgad0b62a">1.1. Data structure</a></li>
|
||||
<li><a href="#org7caa91e">1.2. Creation</a></li>
|
||||
<li><a href="#org6a235e7">1.3. Locking</a></li>
|
||||
<li><a href="#org2db7ded">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org22f374d">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c5408c" class="outline-2">
|
||||
<h2 id="org5c5408c"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org310a01f" class="outline-2">
|
||||
<h2 id="org310a01f"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org2760d7d"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<pre class="src src-c" id="org73b2a9f"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga30b31e" class="outline-3">
|
||||
<h3 id="orga30b31e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgad0b62a" class="outline-3">
|
||||
<h3 id="orgad0b62a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org1827107"><code>qmckl_context_create</code></a> <a href="#org26ab266"><code>qmckl_context_destroy</code></a> and <a href="#orgc55587f"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org7caa91e"><code>qmckl_context_create</code></a> <a href="#org22f374d"><code>qmckl_context_destroy</code></a> and <a href="#org2db7ded"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1827107" class="outline-3">
|
||||
<h3 id="org1827107"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org7caa91e" class="outline-3">
|
||||
<h3 id="org7caa91e"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge05a37a" class="outline-3">
|
||||
<h3 id="orge05a37a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org6a235e7" class="outline-3">
|
||||
<h3 id="org6a235e7"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc55587f" class="outline-3">
|
||||
<h3 id="orgc55587f"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org2db7ded" class="outline-3">
|
||||
<h3 id="org2db7ded"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org26ab266" class="outline-3">
|
||||
<h3 id="org26ab266"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org22f374d" class="outline-3">
|
||||
<h3 id="org22f374d"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:25</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:25 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org53dbdae">1. Context</a>
|
||||
<li><a href="#orga719c3f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4a9264">1.1. Data structure</a></li>
|
||||
<li><a href="#org7f9e0dc">1.2. Access functions</a></li>
|
||||
<li><a href="#orgad9b793">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgedff99b">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc7cc78d">1.5. Test</a></li>
|
||||
<li><a href="#orga78b44a">1.1. Data structure</a></li>
|
||||
<li><a href="#org4eda70f">1.2. Access functions</a></li>
|
||||
<li><a href="#org9dd7695">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org600bfca">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org3dea82f">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org367875b">2. Computation</a>
|
||||
<li><a href="#orge5ebecc">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgab0c3ad">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgd5c3770">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgfdd42c0">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf45761b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7714ad1">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb05bb14">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8e535be">2.1.5. Test</a></li>
|
||||
<li><a href="#org798eb09">2.1.1. Get</a></li>
|
||||
<li><a href="#org4b7b54f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org982b038">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgacbb60a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8d9d7d6">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d9baf7">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org0bdfb58">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org90dd98e">2.2.1. Get</a></li>
|
||||
<li><a href="#org74a50bd">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd94287f">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb6f2a9e">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org09ac49c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd6b3a6f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4750710">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org5244df4">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53dbdae" class="outline-2">
|
||||
<h2 id="org53dbdae"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga719c3f" class="outline-2">
|
||||
<h2 id="orga719c3f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4a9264" class="outline-3">
|
||||
<h3 id="orgf4a9264"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga78b44a" class="outline-3">
|
||||
<h3 id="orga78b44a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<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_determinant_struct</span> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f9e0dc" class="outline-3">
|
||||
<h3 id="org7f9e0dc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4eda70f" class="outline-3">
|
||||
<h3 id="org4eda70f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad9b793" class="outline-3">
|
||||
<h3 id="orgad9b793"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9dd7695" class="outline-3">
|
||||
<h3 id="org9dd7695"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedff99b" class="outline-3">
|
||||
<h3 id="orgedff99b"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org600bfca" class="outline-3">
|
||||
<h3 id="org600bfca"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgc7cc78d" class="outline-3">
|
||||
<h3 id="orgc7cc78d"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org3dea82f" class="outline-3">
|
||||
<h3 id="org3dea82f"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org367875b" class="outline-2">
|
||||
<h2 id="org367875b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge5ebecc" class="outline-2">
|
||||
<h2 id="orge5ebecc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgab0c3ad" class="outline-3">
|
||||
<h3 id="orgab0c3ad"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgd5c3770" class="outline-3">
|
||||
<h3 id="orgd5c3770"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdd42c0" class="outline-4">
|
||||
<h4 id="orgfdd42c0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org798eb09" class="outline-4">
|
||||
<h4 id="org798eb09"><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_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf45761b" class="outline-4">
|
||||
<h4 id="orgf45761b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org4b7b54f" class="outline-4">
|
||||
<h4 id="org4b7b54f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7714ad1" class="outline-4">
|
||||
<h4 id="org7714ad1"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org982b038" class="outline-4">
|
||||
<h4 id="org982b038"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org847b055" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e2dd1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb05bb14" class="outline-4">
|
||||
<h4 id="orgb05bb14"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgacbb60a" class="outline-4">
|
||||
<h4 id="orgacbb60a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org069526c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb5a3e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e535be" class="outline-4">
|
||||
<h4 id="org8e535be"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org8d9d7d6" class="outline-4">
|
||||
<h4 id="org8d9d7d6"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d9baf7" class="outline-3">
|
||||
<h3 id="org9d9baf7"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org0bdfb58" class="outline-3">
|
||||
<h3 id="org0bdfb58"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90dd98e" class="outline-4">
|
||||
<h4 id="org90dd98e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org09ac49c" class="outline-4">
|
||||
<h4 id="org09ac49c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74a50bd" class="outline-4">
|
||||
<h4 id="org74a50bd"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd6b3a6f" class="outline-4">
|
||||
<h4 id="orgd6b3a6f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd94287f" class="outline-4">
|
||||
<h4 id="orgd94287f"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org4750710" class="outline-4">
|
||||
<h4 id="org4750710"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgf1347db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb529137" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6f2a9e" class="outline-4">
|
||||
<h4 id="orgb6f2a9e"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org5244df4" class="outline-4">
|
||||
<h4 id="org5244df4"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgdf8bdf9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbcc9c01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:25</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgeee6d2c">1. Squared distance</a>
|
||||
<li><a href="#org8f4047e">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org003bb8a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgd485996">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org974ab5e">1.1.1. Performance</a></li>
|
||||
<li><a href="#org4232813">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ea9cb9">2. Distance</a>
|
||||
<li><a href="#org6e6513f">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6e12571">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org80724aa">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgff8b5f3">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb7aece5">2.1.2. C header</a></li>
|
||||
<li><a href="#org19bc660">2.1.3. Source</a></li>
|
||||
<li><a href="#orgca2941d">2.1.4. Performance</a></li>
|
||||
<li><a href="#org1c4b3d1">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9232855">2.1.2. C header</a></li>
|
||||
<li><a href="#org7548bcf">2.1.3. Source</a></li>
|
||||
<li><a href="#orgd4977b9">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f570e5">3. Rescaled Distance</a>
|
||||
<li><a href="#orgf02dd43">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb15afd6">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orge2530ed">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5a5d002">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org5aad35d">3.1.2. C header</a></li>
|
||||
<li><a href="#org8941432">3.1.3. Source</a></li>
|
||||
<li><a href="#org15eefbd">3.1.4. Performance</a></li>
|
||||
<li><a href="#org362159e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge3fc416">3.1.2. C header</a></li>
|
||||
<li><a href="#org8acc168">3.1.3. Source</a></li>
|
||||
<li><a href="#org0282ce7">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63aeafd">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgad7b475">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd24606">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org54c3865">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeee6d2c" class="outline-2">
|
||||
<h2 id="orgeee6d2c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org8f4047e" class="outline-2">
|
||||
<h2 id="org8f4047e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org003bb8a" class="outline-3">
|
||||
<h3 id="org003bb8a"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgd485996" class="outline-3">
|
||||
<h3 id="orgd485996"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2de2df6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a44e0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org974ab5e" class="outline-4">
|
||||
<h4 id="org974ab5e"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org4232813" class="outline-4">
|
||||
<h4 id="org4232813"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6ea9cb9" class="outline-2">
|
||||
<h2 id="org6ea9cb9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org6e6513f" class="outline-2">
|
||||
<h2 id="org6e6513f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6e12571" class="outline-3">
|
||||
<h3 id="org6e12571"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org80724aa" class="outline-3">
|
||||
<h3 id="org80724aa"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org1c1ee28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org92b0d45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff8b5f3" class="outline-4">
|
||||
<h4 id="orgff8b5f3"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1c4b3d1" class="outline-4">
|
||||
<h4 id="org1c4b3d1"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7aece5" class="outline-4">
|
||||
<h4 id="orgb7aece5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9232855" class="outline-4">
|
||||
<h4 id="org9232855"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19bc660" class="outline-4">
|
||||
<h4 id="org19bc660"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org7548bcf" class="outline-4">
|
||||
<h4 id="org7548bcf"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca2941d" class="outline-4">
|
||||
<h4 id="orgca2941d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd4977b9" class="outline-4">
|
||||
<h4 id="orgd4977b9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f570e5" class="outline-2">
|
||||
<h2 id="org7f570e5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgf02dd43" class="outline-2">
|
||||
<h2 id="orgf02dd43"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgb15afd6" class="outline-3">
|
||||
<h3 id="orgb15afd6"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orge2530ed" class="outline-3">
|
||||
<h3 id="orge2530ed"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgb4d13e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05fd719" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a5d002" class="outline-4">
|
||||
<h4 id="org5a5d002"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org362159e" class="outline-4">
|
||||
<h4 id="org362159e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5aad35d" class="outline-4">
|
||||
<h4 id="org5aad35d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge3fc416" class="outline-4">
|
||||
<h4 id="orge3fc416"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8941432" class="outline-4">
|
||||
<h4 id="org8941432"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8acc168" class="outline-4">
|
||||
<h4 id="org8acc168"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15eefbd" class="outline-4">
|
||||
<h4 id="org15eefbd"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0282ce7" class="outline-4">
|
||||
<h4 id="org0282ce7"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org63aeafd" class="outline-2">
|
||||
<h2 id="org63aeafd"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgad7b475" class="outline-2">
|
||||
<h2 id="orgad7b475"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgcd24606" class="outline-3">
|
||||
<h3 id="orgcd24606"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org54c3865" class="outline-3">
|
||||
<h3 id="org54c3865"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org33d75b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae610fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:25 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org49e050d">1. Context</a>
|
||||
<li><a href="#orgf014b62">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org316bfd9">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf6a5f28">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org6b513d9">1.3. Access functions</a>
|
||||
<li><a href="#orgab5ead0">1.1. Data structure</a></li>
|
||||
<li><a href="#org90cba6c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc5cce7a">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge4f843b">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org3364298">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org8130a45">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org6c54604">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc962c9b">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org7dab53e">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3708c95">1.4. Test</a></li>
|
||||
<li><a href="#org5387960">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5be75bf">2. Computation</a>
|
||||
<li><a href="#orgf29991e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org24aab33">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orge8f16dc">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd144dc">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc62cbad">2.1.2. Compute</a></li>
|
||||
<li><a href="#org417d0b0">2.1.3. Test</a></li>
|
||||
<li><a href="#orga0e226c">2.1.1. Get</a></li>
|
||||
<li><a href="#org7456464">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9e5d47f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6642646">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org7a00c32">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org052f0bb">2.2.1. Get</a></li>
|
||||
<li><a href="#orge9a0aa2">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdf00c08">2.2.3. Test</a></li>
|
||||
<li><a href="#orgc7828b0">2.2.1. Get</a></li>
|
||||
<li><a href="#org28d224c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd822d22">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org801995b">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orga966fad">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4ff683e">2.3.1. Get</a></li>
|
||||
<li><a href="#orgea90c9a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6223ac1">2.3.3. Test</a></li>
|
||||
<li><a href="#orgc6ca439">2.3.1. Get</a></li>
|
||||
<li><a href="#org549841e">2.3.2. Compute</a></li>
|
||||
<li><a href="#org10091c2">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org99668e4">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org0c46623">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgdde8101">2.4.1. Get</a></li>
|
||||
<li><a href="#org6480227">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4c6df7a">2.4.3. Test</a></li>
|
||||
<li><a href="#orgbd111db">2.4.1. Get</a></li>
|
||||
<li><a href="#org8a39f60">2.4.2. Compute</a></li>
|
||||
<li><a href="#org7fb5c44">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org925868b">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orge167fb2">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49e050d" class="outline-2">
|
||||
<h2 id="org49e050d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf014b62" class="outline-2">
|
||||
<h2 id="orgf014b62"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org316bfd9" class="outline-3">
|
||||
<h3 id="org316bfd9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgab5ead0" class="outline-3">
|
||||
<h3 id="orgab5ead0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6a5f28" class="outline-3">
|
||||
<h3 id="orgf6a5f28"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org90cba6c" class="outline-3">
|
||||
<h3 id="org90cba6c"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b513d9" class="outline-3">
|
||||
<h3 id="org6b513d9"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgc5cce7a" class="outline-3">
|
||||
<h3 id="orgc5cce7a"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4f843b" class="outline-4">
|
||||
<h4 id="orge4f843b"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org6c54604" class="outline-4">
|
||||
<h4 id="org6c54604"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3364298" class="outline-4">
|
||||
<h4 id="org3364298"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc962c9b" class="outline-4">
|
||||
<h4 id="orgc962c9b"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8130a45" class="outline-4">
|
||||
<h4 id="org8130a45"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org7dab53e" class="outline-4">
|
||||
<h4 id="org7dab53e"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3708c95" class="outline-3">
|
||||
<h3 id="org3708c95"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5387960" class="outline-3">
|
||||
<h3 id="org5387960"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<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>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5be75bf" class="outline-2">
|
||||
<h2 id="org5be75bf"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf29991e" class="outline-2">
|
||||
<h2 id="orgf29991e"><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
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24aab33" class="outline-3">
|
||||
<h3 id="org24aab33"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orge8f16dc" class="outline-3">
|
||||
<h3 id="orge8f16dc"><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-orgbd144dc" class="outline-4">
|
||||
<h4 id="orgbd144dc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga0e226c" class="outline-4">
|
||||
<h4 id="orga0e226c"><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: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc62cbad" class="outline-4">
|
||||
<h4 id="orgc62cbad"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org7456464" class="outline-4">
|
||||
<h4 id="org7456464"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb054566" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgffc3969" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org417d0b0" class="outline-4">
|
||||
<h4 id="org417d0b0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9e5d47f" class="outline-4">
|
||||
<h4 id="org9e5d47f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6642646" class="outline-3">
|
||||
<h3 id="org6642646"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org7a00c32" class="outline-3">
|
||||
<h3 id="org7a00c32"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org052f0bb" class="outline-4">
|
||||
<h4 id="org052f0bb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc7828b0" class="outline-4">
|
||||
<h4 id="orgc7828b0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<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_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9a0aa2" class="outline-4">
|
||||
<h4 id="orge9a0aa2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org28d224c" class="outline-4">
|
||||
<h4 id="org28d224c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org000068a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b27814" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf00c08" class="outline-4">
|
||||
<h4 id="orgdf00c08"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgd822d22" class="outline-4">
|
||||
<h4 id="orgd822d22"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org801995b" class="outline-3">
|
||||
<h3 id="org801995b"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orga966fad" class="outline-3">
|
||||
<h3 id="orga966fad"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org4ff683e" class="outline-4">
|
||||
<h4 id="org4ff683e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc6ca439" class="outline-4">
|
||||
<h4 id="orgc6ca439"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<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_en_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>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea90c9a" class="outline-4">
|
||||
<h4 id="orgea90c9a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org549841e" class="outline-4">
|
||||
<h4 id="org549841e"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org16d6dbf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7a77e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6223ac1" class="outline-4">
|
||||
<h4 id="org6223ac1"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org10091c2" class="outline-4">
|
||||
<h4 id="org10091c2"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99668e4" class="outline-3">
|
||||
<h3 id="org99668e4"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org0c46623" class="outline-3">
|
||||
<h3 id="org0c46623"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdde8101" class="outline-4">
|
||||
<h4 id="orgdde8101"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgbd111db" class="outline-4">
|
||||
<h4 id="orgbd111db"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<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_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6480227" class="outline-4">
|
||||
<h4 id="org6480227"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org8a39f60" class="outline-4">
|
||||
<h4 id="org8a39f60"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org10ea2d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org26feaa5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c6df7a" class="outline-4">
|
||||
<h4 id="org4c6df7a"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org7fb5c44" class="outline-4">
|
||||
<h4 id="org7fb5c44"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org925868b" class="outline-3">
|
||||
<h3 id="org925868b"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orge167fb2" class="outline-3">
|
||||
<h3 id="orge167fb2"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:25</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:25 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb8dd23e">-</a></li>
|
||||
<li><a href="#org5a2c305">1. Decoding errors</a></li>
|
||||
<li><a href="#org1546b10">2. Data structure in context</a></li>
|
||||
<li><a href="#org832edea">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org04e2fb9">4. Get the error</a></li>
|
||||
<li><a href="#org20db2d5">5. Failing</a></li>
|
||||
<li><a href="#orgd8c9073">6. Last error</a>
|
||||
<li><a href="#org9a0e750">-</a></li>
|
||||
<li><a href="#org74ec9e0">1. Decoding errors</a></li>
|
||||
<li><a href="#orgfb57490">2. Data structure in context</a></li>
|
||||
<li><a href="#org75c3ce7">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgbd8b31e">4. Get the error</a></li>
|
||||
<li><a href="#orgcbeb8ca">5. Failing</a></li>
|
||||
<li><a href="#orgfa11cd9">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgfeae12e">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgae1b54b">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3eac02">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgae26e29">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf1dfdb">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org8d7052d">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8dd23e" class="outline-2">
|
||||
<h2 id="orgb8dd23e">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb8dd23e">
|
||||
<div id="outline-container-org9a0e750" class="outline-2">
|
||||
<h2 id="org9a0e750">-</h2>
|
||||
<div class="outline-text-2" id="text-org9a0e750">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org2eb0b6f"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="org942df2f"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgb8f335a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8bf0bcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a2c305" class="outline-2">
|
||||
<h2 id="org5a2c305"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org74ec9e0" class="outline-2">
|
||||
<h2 id="org74ec9e0"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1546b10" class="outline-2">
|
||||
<h2 id="org1546b10"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgfb57490" class="outline-2">
|
||||
<h2 id="orgfb57490"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org832edea" class="outline-2">
|
||||
<h2 id="org832edea"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org75c3ce7" class="outline-2">
|
||||
<h2 id="org75c3ce7"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org04e2fb9" class="outline-2">
|
||||
<h2 id="org04e2fb9"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgbd8b31e" class="outline-2">
|
||||
<h2 id="orgbd8b31e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org20db2d5" class="outline-2">
|
||||
<h2 id="org20db2d5"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgcbeb8ca" class="outline-2">
|
||||
<h2 id="orgcbeb8ca"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8c9073" class="outline-2">
|
||||
<h2 id="orgd8c9073"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgfa11cd9" class="outline-2">
|
||||
<h2 id="orgfa11cd9"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfeae12e" class="outline-3">
|
||||
<h3 id="orgfeae12e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgae1b54b" class="outline-3">
|
||||
<h3 id="orgae1b54b"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3eac02" class="outline-2">
|
||||
<h2 id="orga3eac02"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgae26e29" class="outline-2">
|
||||
<h2 id="orgae26e29"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf1dfdb" class="outline-3">
|
||||
<h3 id="orgaf1dfdb"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org8d7052d" class="outline-3">
|
||||
<h3 id="org8d7052d"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:25</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:25 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4f2e96d">1. Python</a>
|
||||
<li><a href="#org99c2a3c">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org4891252">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgd75c17e">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c8134c">2. Fortran</a>
|
||||
<li><a href="#org34b0e45">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org420b60b">2.1. Checking errors</a></li>
|
||||
<li><a href="#org7546acf">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgfe0d8d1">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgb75a040">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f2e96d" class="outline-2">
|
||||
<h2 id="org4f2e96d"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org99c2a3c" class="outline-2">
|
||||
<h2 id="org99c2a3c"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4891252" class="outline-3">
|
||||
<h3 id="org4891252"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgd75c17e" class="outline-3">
|
||||
<h3 id="orgd75c17e"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c8134c" class="outline-2">
|
||||
<h2 id="org5c8134c"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org34b0e45" class="outline-2">
|
||||
<h2 id="org34b0e45"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org420b60b" class="outline-3">
|
||||
<h3 id="org420b60b"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgfe0d8d1" class="outline-3">
|
||||
<h3 id="orgfe0d8d1"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org589d7d0"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org9f43c5c"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7546acf" class="outline-3">
|
||||
<h3 id="org7546acf"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgb75a040" class="outline-3">
|
||||
<h3 id="orgb75a040"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:25</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,44 +333,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2812dd5">1. Context</a>
|
||||
<li><a href="#org2b8601a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4938858">1.1. Data structure</a></li>
|
||||
<li><a href="#org09ed02b">1.2. Access functions</a></li>
|
||||
<li><a href="#org7a1aee8">1.1. Data structure</a></li>
|
||||
<li><a href="#org0ae89f3">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28df4c5">2. Computation</a>
|
||||
<li><a href="#org4574df8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org16e5752">2.1. Kinetic energy</a>
|
||||
<li><a href="#org5a81a17">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgad095e6">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf9ffe6b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgff65ab2">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfc3057b">2.1.4. Test</a></li>
|
||||
<li><a href="#org636a19c">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc4c9773">2.1.2. Provide</a></li>
|
||||
<li><a href="#org31eca59">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org4522af7">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b5398c">2.2. Potential energy</a>
|
||||
<li><a href="#org2e1ff2f">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org94e22aa">2.2.1. Get</a></li>
|
||||
<li><a href="#org116ee2d">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge57454b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org5c20117">2.2.4. Test</a></li>
|
||||
<li><a href="#orga0ae1f6">2.2.1. Get</a></li>
|
||||
<li><a href="#org252006d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0eb1441">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org7beac3e">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c5a7d4">2.3. Local energy</a>
|
||||
<li><a href="#org0abe332">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6dace25">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb0d1b5e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7e80fb4">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5468cbb">2.3.4. Test</a></li>
|
||||
<li><a href="#orgd929029">2.3.1. Get</a></li>
|
||||
<li><a href="#org395ee19">2.3.2. Provide</a></li>
|
||||
<li><a href="#org1e8d90b">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org515ae10">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfbd3aa2">2.4. Drift vector</a>
|
||||
<li><a href="#org55c55ac">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd9a23b">2.4.1. Get</a></li>
|
||||
<li><a href="#org5359cb9">2.4.2. Provide</a></li>
|
||||
<li><a href="#org44b1245">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org923ccd9">2.4.4. Test</a></li>
|
||||
<li><a href="#orgbb6bf4f">2.4.1. Get</a></li>
|
||||
<li><a href="#org487cbb7">2.4.2. Provide</a></li>
|
||||
<li><a href="#org9fc97b6">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org46d2119">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2812dd5" class="outline-2">
|
||||
<h2 id="org2812dd5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2b8601a" class="outline-2">
|
||||
<h2 id="org2b8601a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -453,8 +453,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4938858" class="outline-3">
|
||||
<h3 id="org4938858"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7a1aee8" class="outline-3">
|
||||
<h3 id="org7a1aee8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<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_local_energy_struct</span> {
|
||||
@ -488,8 +488,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09ed02b" class="outline-3">
|
||||
<h3 id="org09ed02b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0ae89f3" class="outline-3">
|
||||
<h3 id="org0ae89f3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -504,12 +504,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28df4c5" class="outline-2">
|
||||
<h2 id="org28df4c5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4574df8" class="outline-2">
|
||||
<h2 id="org4574df8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org16e5752" class="outline-3">
|
||||
<h3 id="org16e5752"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org5a81a17" class="outline-3">
|
||||
<h3 id="org5a81a17"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -533,8 +533,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad095e6" class="outline-4">
|
||||
<h4 id="orgad095e6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org636a19c" class="outline-4">
|
||||
<h4 id="org636a19c"><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_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -543,14 +543,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9ffe6b" class="outline-4">
|
||||
<h4 id="orgf9ffe6b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc4c9773" class="outline-4">
|
||||
<h4 id="orgc4c9773"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff65ab2" class="outline-4">
|
||||
<h4 id="orgff65ab2"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org31eca59" class="outline-4">
|
||||
<h4 id="org31eca59"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org82a9545" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge33417c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -779,12 +779,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc3057b" class="outline-4">
|
||||
<h4 id="orgfc3057b"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org4522af7" class="outline-4">
|
||||
<h4 id="org4522af7"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8b5398c" class="outline-3">
|
||||
<h3 id="org8b5398c"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org2e1ff2f" class="outline-3">
|
||||
<h3 id="org2e1ff2f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -820,8 +820,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94e22aa" class="outline-4">
|
||||
<h4 id="org94e22aa"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga0ae1f6" class="outline-4">
|
||||
<h4 id="orga0ae1f6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -830,14 +830,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org116ee2d" class="outline-4">
|
||||
<h4 id="org116ee2d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org252006d" class="outline-4">
|
||||
<h4 id="org252006d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge57454b" class="outline-4">
|
||||
<h4 id="orge57454b"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org0eb1441" class="outline-4">
|
||||
<h4 id="org0eb1441"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgb493a3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbbe5a72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c20117" class="outline-4">
|
||||
<h4 id="org5c20117"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org7beac3e" class="outline-4">
|
||||
<h4 id="org7beac3e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5c5a7d4" class="outline-3">
|
||||
<h3 id="org5c5a7d4"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org0abe332" class="outline-3">
|
||||
<h3 id="org0abe332"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -983,8 +983,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6dace25" class="outline-4">
|
||||
<h4 id="org6dace25"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd929029" class="outline-4">
|
||||
<h4 id="orgd929029"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -993,14 +993,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0d1b5e" class="outline-4">
|
||||
<h4 id="orgb0d1b5e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org395ee19" class="outline-4">
|
||||
<h4 id="org395ee19"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e80fb4" class="outline-4">
|
||||
<h4 id="org7e80fb4"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org1e8d90b" class="outline-4">
|
||||
<h4 id="org1e8d90b"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org3071822" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b63a8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1096,12 +1096,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5468cbb" class="outline-4">
|
||||
<h4 id="org5468cbb"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org515ae10" class="outline-4">
|
||||
<h4 id="org515ae10"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfbd3aa2" class="outline-3">
|
||||
<h3 id="orgfbd3aa2"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org55c55ac" class="outline-3">
|
||||
<h3 id="org55c55ac"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1115,8 +1115,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd9a23b" class="outline-4">
|
||||
<h4 id="orgfd9a23b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgbb6bf4f" class="outline-4">
|
||||
<h4 id="orgbb6bf4f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1125,14 +1125,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5359cb9" class="outline-4">
|
||||
<h4 id="org5359cb9"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org487cbb7" class="outline-4">
|
||||
<h4 id="org487cbb7"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44b1245" class="outline-4">
|
||||
<h4 id="org44b1245"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org9fc97b6" class="outline-4">
|
||||
<h4 id="org9fc97b6"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="org04ac2c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9fdf5f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,15 +1353,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org923ccd9" class="outline-4">
|
||||
<h4 id="org923ccd9"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org46d2119" class="outline-4">
|
||||
<h4 id="org46d2119"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcff8a4a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7eb3463">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd0acd58">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgc36896f">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgf04ee84">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org085c5e5">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1b2b1e0">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgbeb28ba">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcff8a4a" class="outline-2">
|
||||
<h2 id="orgcff8a4a"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgf04ee84" class="outline-2">
|
||||
<h2 id="orgf04ee84"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7eb3463" class="outline-2">
|
||||
<h2 id="org7eb3463"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org085c5e5" class="outline-2">
|
||||
<h2 id="org085c5e5"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0acd58" class="outline-2">
|
||||
<h2 id="orgd0acd58"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org1b2b1e0" class="outline-2">
|
||||
<h2 id="org1b2b1e0"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc36896f" class="outline-2">
|
||||
<h2 id="orgc36896f"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgbeb28ba" class="outline-2">
|
||||
<h2 id="orgbeb28ba"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3439b64">1. Context</a>
|
||||
<li><a href="#org9563e9b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3a6acc9">1.1. Data structure</a></li>
|
||||
<li><a href="#org8b2d29c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9aed4e8">1.3. Access functions</a>
|
||||
<li><a href="#orgd1338f5">1.1. Data structure</a></li>
|
||||
<li><a href="#org9fe427e">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb5ccefb">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc632ab3">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org9b5b7cd">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1680154">1.4. Update</a>
|
||||
<li><a href="#org509dbf7">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3b1849">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#orgdd8e092">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25dff64">2. Computation</a>
|
||||
<li><a href="#org53ec628">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org693d6db">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org24c0f30">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org73f3013">2.1.1. Get</a></li>
|
||||
<li><a href="#org76a01f7">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc4d0ac0">2.1.3. Compute</a></li>
|
||||
<li><a href="#org8ea52fc">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgd765549">2.1.1. Get</a></li>
|
||||
<li><a href="#org812a67e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org45f523c">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgb87f2c7">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org085c846">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org4a15261">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orge754b70">2.2.1. Get</a></li>
|
||||
<li><a href="#org934a7b9">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1847ae1">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgaac159d">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orge9941e1">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf21585b">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgfbbb629">2.2.3. Compute</a></li>
|
||||
<li><a href="#org0ea4f8d">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org327ad07">2.3. Test</a></li>
|
||||
<li><a href="#org671ea51">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3439b64" class="outline-2">
|
||||
<h2 id="org3439b64"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9563e9b" class="outline-2">
|
||||
<h2 id="org9563e9b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a6acc9" class="outline-3">
|
||||
<h3 id="org3a6acc9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd1338f5" class="outline-3">
|
||||
<h3 id="orgd1338f5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<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_mo_basis_struct</span> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b2d29c" class="outline-3">
|
||||
<h3 id="org8b2d29c"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9fe427e" class="outline-3">
|
||||
<h3 id="org9fe427e"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aed4e8" class="outline-3">
|
||||
<h3 id="org9aed4e8"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgb5ccefb" class="outline-3">
|
||||
<h3 id="orgb5ccefb"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc632ab3" class="outline-4">
|
||||
<h4 id="orgc632ab3"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org9b5b7cd" class="outline-4">
|
||||
<h4 id="org9b5b7cd"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1680154" class="outline-3">
|
||||
<h3 id="org1680154"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org509dbf7" class="outline-3">
|
||||
<h3 id="org509dbf7"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3b1849" class="outline-4">
|
||||
<h4 id="orgd3b1849"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgdd8e092" class="outline-4">
|
||||
<h4 id="orgdd8e092"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25dff64" class="outline-2">
|
||||
<h2 id="org25dff64"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org53ec628" class="outline-2">
|
||||
<h2 id="org53ec628"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org693d6db" class="outline-3">
|
||||
<h3 id="org693d6db"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org24c0f30" class="outline-3">
|
||||
<h3 id="org24c0f30"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org73f3013" class="outline-4">
|
||||
<h4 id="org73f3013"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd765549" class="outline-4">
|
||||
<h4 id="orgd765549"><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>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76a01f7" class="outline-4">
|
||||
<h4 id="org76a01f7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org812a67e" class="outline-4">
|
||||
<h4 id="org812a67e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4d0ac0" class="outline-4">
|
||||
<h4 id="orgc4d0ac0"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org45f523c" class="outline-4">
|
||||
<h4 id="org45f523c"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org1ed79af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea1649e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ea52fc" class="outline-4">
|
||||
<h4 id="org8ea52fc"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgb87f2c7" class="outline-4">
|
||||
<h4 id="orgb87f2c7"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org085c846" class="outline-3">
|
||||
<h3 id="org085c846"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org4a15261" class="outline-3">
|
||||
<h3 id="org4a15261"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orge754b70" class="outline-4">
|
||||
<h4 id="orge754b70"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge9941e1" class="outline-4">
|
||||
<h4 id="orge9941e1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org934a7b9" class="outline-4">
|
||||
<h4 id="org934a7b9"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf21585b" class="outline-4">
|
||||
<h4 id="orgf21585b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1847ae1" class="outline-4">
|
||||
<h4 id="org1847ae1"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgfbbb629" class="outline-4">
|
||||
<h4 id="orgfbbb629"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgdcf9625" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29b51f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaac159d" class="outline-4">
|
||||
<h4 id="orgaac159d"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org0ea4f8d" class="outline-4">
|
||||
<h4 id="org0ea4f8d"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org327ad07" class="outline-3">
|
||||
<h3 id="org327ad07"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org671ea51" class="outline-3">
|
||||
<h3 id="org671ea51"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:25 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org08ae510">1. Context</a>
|
||||
<li><a href="#orgff70281">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org37a1246">1.1. Data structure</a></li>
|
||||
<li><a href="#org4e39c12">1.2. Access functions</a></li>
|
||||
<li><a href="#org17c9054">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3a798f0">1.4. Test</a></li>
|
||||
<li><a href="#org2d44989">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd87a804">1.2. Access functions</a></li>
|
||||
<li><a href="#org34f3271">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org666ebbe">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org098b1b2">2. Computation</a>
|
||||
<li><a href="#org55803cd">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd662c33">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orga384a93">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7db560c">2.1.1. Get</a></li>
|
||||
<li><a href="#orgafc24a5">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1661b90">2.1.3. Test</a></li>
|
||||
<li><a href="#org7aeb6a2">2.1.1. Get</a></li>
|
||||
<li><a href="#org21d4de6">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0856941">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f6ccd6">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org85c9764">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge5019df">2.2.1. Get</a></li>
|
||||
<li><a href="#org30218fa">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf03af13">2.2.3. Test</a></li>
|
||||
<li><a href="#org3883a92">2.2.1. Get</a></li>
|
||||
<li><a href="#org58afb74">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4db6973">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08ae510" class="outline-2">
|
||||
<h2 id="org08ae510"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgff70281" class="outline-2">
|
||||
<h2 id="orgff70281"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37a1246" class="outline-3">
|
||||
<h3 id="org37a1246"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2d44989" class="outline-3">
|
||||
<h3 id="org2d44989"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<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_nucleus_struct</span> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e39c12" class="outline-3">
|
||||
<h3 id="org4e39c12"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd87a804" class="outline-3">
|
||||
<h3 id="orgd87a804"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17c9054" class="outline-3">
|
||||
<h3 id="org17c9054"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org34f3271" class="outline-3">
|
||||
<h3 id="org34f3271"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a798f0" class="outline-3">
|
||||
<h3 id="org3a798f0"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org666ebbe" class="outline-3">
|
||||
<h3 id="org666ebbe"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org098b1b2" class="outline-2">
|
||||
<h2 id="org098b1b2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org55803cd" class="outline-2">
|
||||
<h2 id="org55803cd"><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
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd662c33" class="outline-3">
|
||||
<h3 id="orgd662c33"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orga384a93" class="outline-3">
|
||||
<h3 id="orga384a93"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org7db560c" class="outline-4">
|
||||
<h4 id="org7db560c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7aeb6a2" class="outline-4">
|
||||
<h4 id="org7aeb6a2"><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>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafc24a5" class="outline-4">
|
||||
<h4 id="orgafc24a5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org21d4de6" class="outline-4">
|
||||
<h4 id="org21d4de6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgdd771a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28ce5ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1661b90" class="outline-4">
|
||||
<h4 id="org1661b90"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0856941" class="outline-4">
|
||||
<h4 id="org0856941"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f6ccd6" class="outline-3">
|
||||
<h3 id="org2f6ccd6"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org85c9764" class="outline-3">
|
||||
<h3 id="org85c9764"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5019df" class="outline-4">
|
||||
<h4 id="orge5019df"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3883a92" class="outline-4">
|
||||
<h4 id="org3883a92"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30218fa" class="outline-4">
|
||||
<h4 id="org30218fa"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org58afb74" class="outline-4">
|
||||
<h4 id="org58afb74"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org1a4c1b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0fb2a2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf03af13" class="outline-4">
|
||||
<h4 id="orgf03af13"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4db6973" class="outline-4">
|
||||
<h4 id="org4db6973"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:25</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1236cdc">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org31a3373">2. Precision</a></li>
|
||||
<li><a href="#org650ce85">3. Range</a></li>
|
||||
<li><a href="#orgb529c7f">4. Helper functions</a></li>
|
||||
<li><a href="#org22fa867">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgf36f78d">2. Precision</a></li>
|
||||
<li><a href="#org9effd51">3. Range</a></li>
|
||||
<li><a href="#org0265d72">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1236cdc" class="outline-2">
|
||||
<h2 id="org1236cdc"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org22fa867" class="outline-2">
|
||||
<h2 id="org22fa867"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org548090f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga7b32bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31a3373" class="outline-2">
|
||||
<h2 id="org31a3373"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgf36f78d" class="outline-2">
|
||||
<h2 id="orgf36f78d"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org650ce85" class="outline-2">
|
||||
<h2 id="org650ce85"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org9effd51" class="outline-2">
|
||||
<h2 id="org9effd51"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb529c7f" class="outline-2">
|
||||
<h2 id="orgb529c7f"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org0265d72" class="outline-2">
|
||||
<h2 id="org0265d72"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:25 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2a921cb">1. Context</a>
|
||||
<li><a href="#org7b213d6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org709f290">1.1. Data structure</a></li>
|
||||
<li><a href="#orge50ec55">1.2. Access functions</a>
|
||||
<li><a href="#orgcb55e7f">1.1. Data structure</a></li>
|
||||
<li><a href="#org4196c9e">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9caa46c">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgfb7ba30">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org85d2e18">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgf6aa97f">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c52b08">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfb85d06">1.4. Test</a></li>
|
||||
<li><a href="#org2638950">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb5efd20">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a921cb" class="outline-2">
|
||||
<h2 id="org2a921cb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7b213d6" class="outline-2">
|
||||
<h2 id="org7b213d6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org709f290" class="outline-3">
|
||||
<h3 id="org709f290"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcb55e7f" class="outline-3">
|
||||
<h3 id="orgcb55e7f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<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_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge50ec55" class="outline-3">
|
||||
<h3 id="orge50ec55"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4196c9e" class="outline-3">
|
||||
<h3 id="org4196c9e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9caa46c" class="outline-4">
|
||||
<h4 id="org9caa46c"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org85d2e18" class="outline-4">
|
||||
<h4 id="org85d2e18"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb7ba30" class="outline-4">
|
||||
<h4 id="orgfb7ba30"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgf6aa97f" class="outline-4">
|
||||
<h4 id="orgf6aa97f"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6c52b08" class="outline-3">
|
||||
<h3 id="org6c52b08"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2638950" class="outline-3">
|
||||
<h3 id="org2638950"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfb85d06" class="outline-3">
|
||||
<h3 id="orgfb85d06"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb5efd20" class="outline-3">
|
||||
<h3 id="orgb5efd20"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<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>*/
|
||||
@ -695,7 +695,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:25</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8fdb19e">1. Headers</a></li>
|
||||
<li><a href="#org4fef876">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org513e7a4">1. Headers</a></li>
|
||||
<li><a href="#org4e33034">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org5893bcc">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org4cfc0c1">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb51fa83">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6d599c4">2.1.2. C header</a></li>
|
||||
<li><a href="#org16a32b4">2.1.3. C source</a></li>
|
||||
<li><a href="#orga91b61c">2.1.4. Performance</a></li>
|
||||
<li><a href="#org9cf3b8b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga00c78f">2.1.2. C header</a></li>
|
||||
<li><a href="#orgc9ea9d1">2.1.3. C source</a></li>
|
||||
<li><a href="#org1d5f651">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5d8103">3. Woodbury 2x2</a>
|
||||
<li><a href="#org2f3410e">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org27491b0">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org895facf">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org86a619c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8f39036">3.1.2. C header</a></li>
|
||||
<li><a href="#org971c83f">3.1.3. C source</a></li>
|
||||
<li><a href="#org0857d47">3.1.4. Performance</a></li>
|
||||
<li><a href="#orge0c82b1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1dec9cb">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb9067a7">3.1.3. C source</a></li>
|
||||
<li><a href="#orgffcf3d2">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org884cc80">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgd7bf72f">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgf51e504">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org49cdbbc">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org398ff09">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org1fafa3b">4.1.2. C header</a></li>
|
||||
<li><a href="#org29cb719">4.1.3. C source</a></li>
|
||||
<li><a href="#org5d372cb">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org9668ac1">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org83f8c8e">4.1.2. C header</a></li>
|
||||
<li><a href="#org7dfefef">4.1.3. C source</a></li>
|
||||
<li><a href="#org8833c41">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec57696">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org65a186f">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2b3459e">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org9904e3a">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge66b040">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgea0fc54">5.1.2. C header</a></li>
|
||||
<li><a href="#org33ae732">5.1.3. C source</a></li>
|
||||
<li><a href="#org3ea32aa">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org049d834">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd554b64">5.1.2. C header</a></li>
|
||||
<li><a href="#org1231196">5.1.3. C source</a></li>
|
||||
<li><a href="#org5022e36">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ea1975">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org300f688">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org9dc9b72">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgaa7955c">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8bd552b">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org0ffc00f">6.1.2. C header</a></li>
|
||||
<li><a href="#org368e2f8">6.1.3. C source</a></li>
|
||||
<li><a href="#orgcbea4b8">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org9ca6242">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org4884bc9">6.1.2. C header</a></li>
|
||||
<li><a href="#org4062437">6.1.3. C source</a></li>
|
||||
<li><a href="#org2d6e949">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org64b1f6e">7. Helper Functions</a>
|
||||
<li><a href="#org9e1ab31">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1e91668">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org3df26b7">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org15cd31b">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org784fffe">7.1.2. C header</a></li>
|
||||
<li><a href="#org78bb123">7.1.3. C source</a></li>
|
||||
<li><a href="#org41a3704">7.1.4. Performance</a></li>
|
||||
<li><a href="#org1a1e3a5">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb96ad5d">7.1.2. C header</a></li>
|
||||
<li><a href="#org7f337be">7.1.3. C source</a></li>
|
||||
<li><a href="#org2e43d8a">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org763e3b7">8. End of files</a></li>
|
||||
<li><a href="#orge4dcd5c">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fdb19e" class="outline-2">
|
||||
<h2 id="org8fdb19e"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org513e7a4" class="outline-2">
|
||||
<h2 id="org513e7a4"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fef876" class="outline-2">
|
||||
<h2 id="org4fef876"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org4e33034" class="outline-2">
|
||||
<h2 id="org4e33034"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5893bcc" class="outline-3">
|
||||
<h3 id="org5893bcc"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org4cfc0c1" class="outline-3">
|
||||
<h3 id="org4cfc0c1"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org3eac699" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdae48a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb51fa83" class="outline-4">
|
||||
<h4 id="orgb51fa83"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9cf3b8b" class="outline-4">
|
||||
<h4 id="org9cf3b8b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d599c4" class="outline-4">
|
||||
<h4 id="org6d599c4"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga00c78f" class="outline-4">
|
||||
<h4 id="orga00c78f"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16a32b4" class="outline-4">
|
||||
<h4 id="org16a32b4"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc9ea9d1" class="outline-4">
|
||||
<h4 id="orgc9ea9d1"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga91b61c" class="outline-4">
|
||||
<h4 id="orga91b61c"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1d5f651" class="outline-4">
|
||||
<h4 id="org1d5f651"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5d8103" class="outline-2">
|
||||
<h2 id="orge5d8103"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org2f3410e" class="outline-2">
|
||||
<h2 id="org2f3410e"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org27491b0" class="outline-3">
|
||||
<h3 id="org27491b0"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org895facf" class="outline-3">
|
||||
<h3 id="org895facf"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org0e94024" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82713a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86a619c" class="outline-4">
|
||||
<h4 id="org86a619c"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge0c82b1" class="outline-4">
|
||||
<h4 id="orge0c82b1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f39036" class="outline-4">
|
||||
<h4 id="org8f39036"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1dec9cb" class="outline-4">
|
||||
<h4 id="org1dec9cb"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org971c83f" class="outline-4">
|
||||
<h4 id="org971c83f"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb9067a7" class="outline-4">
|
||||
<h4 id="orgb9067a7"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0857d47" class="outline-4">
|
||||
<h4 id="org0857d47"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgffcf3d2" class="outline-4">
|
||||
<h4 id="orgffcf3d2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org884cc80" class="outline-2">
|
||||
<h2 id="org884cc80"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgd7bf72f" class="outline-2">
|
||||
<h2 id="orgd7bf72f"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf51e504" class="outline-3">
|
||||
<h3 id="orgf51e504"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org49cdbbc" class="outline-3">
|
||||
<h3 id="org49cdbbc"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgd39a228" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org03d8464" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org398ff09" class="outline-4">
|
||||
<h4 id="org398ff09"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9668ac1" class="outline-4">
|
||||
<h4 id="org9668ac1"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fafa3b" class="outline-4">
|
||||
<h4 id="org1fafa3b"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org83f8c8e" class="outline-4">
|
||||
<h4 id="org83f8c8e"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29cb719" class="outline-4">
|
||||
<h4 id="org29cb719"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7dfefef" class="outline-4">
|
||||
<h4 id="org7dfefef"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d372cb" class="outline-4">
|
||||
<h4 id="org5d372cb"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org8833c41" class="outline-4">
|
||||
<h4 id="org8833c41"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec57696" class="outline-2">
|
||||
<h2 id="orgec57696"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org65a186f" class="outline-2">
|
||||
<h2 id="org65a186f"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org2b3459e" class="outline-3">
|
||||
<h3 id="org2b3459e"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org9904e3a" class="outline-3">
|
||||
<h3 id="org9904e3a"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org9be373c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb68d86a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge66b040" class="outline-4">
|
||||
<h4 id="orge66b040"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org049d834" class="outline-4">
|
||||
<h4 id="org049d834"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea0fc54" class="outline-4">
|
||||
<h4 id="orgea0fc54"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd554b64" class="outline-4">
|
||||
<h4 id="orgd554b64"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33ae732" class="outline-4">
|
||||
<h4 id="org33ae732"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org1231196" class="outline-4">
|
||||
<h4 id="org1231196"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ea32aa" class="outline-4">
|
||||
<h4 id="org3ea32aa"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org5022e36" class="outline-4">
|
||||
<h4 id="org5022e36"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ea1975" class="outline-2">
|
||||
<h2 id="org5ea1975"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org300f688" class="outline-2">
|
||||
<h2 id="org300f688"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org9dc9b72" class="outline-3">
|
||||
<h3 id="org9dc9b72"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgaa7955c" class="outline-3">
|
||||
<h3 id="orgaa7955c"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgacd6db0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac6fc3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8bd552b" class="outline-4">
|
||||
<h4 id="org8bd552b"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9ca6242" class="outline-4">
|
||||
<h4 id="org9ca6242"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ffc00f" class="outline-4">
|
||||
<h4 id="org0ffc00f"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4884bc9" class="outline-4">
|
||||
<h4 id="org4884bc9"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org368e2f8" class="outline-4">
|
||||
<h4 id="org368e2f8"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4062437" class="outline-4">
|
||||
<h4 id="org4062437"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbea4b8" class="outline-4">
|
||||
<h4 id="orgcbea4b8"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org2d6e949" class="outline-4">
|
||||
<h4 id="org2d6e949"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64b1f6e" class="outline-2">
|
||||
<h2 id="org64b1f6e"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org9e1ab31" class="outline-2">
|
||||
<h2 id="org9e1ab31"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e91668" class="outline-3">
|
||||
<h3 id="org1e91668"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org3df26b7" class="outline-3">
|
||||
<h3 id="org3df26b7"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org1c9e966" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1056e9c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org15cd31b" class="outline-4">
|
||||
<h4 id="org15cd31b"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1a1e3a5" class="outline-4">
|
||||
<h4 id="org1a1e3a5"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org784fffe" class="outline-4">
|
||||
<h4 id="org784fffe"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb96ad5d" class="outline-4">
|
||||
<h4 id="orgb96ad5d"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78bb123" class="outline-4">
|
||||
<h4 id="org78bb123"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7f337be" class="outline-4">
|
||||
<h4 id="org7f337be"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41a3704" class="outline-4">
|
||||
<h4 id="org41a3704"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2e43d8a" class="outline-4">
|
||||
<h4 id="org2e43d8a"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org763e3b7" class="outline-2">
|
||||
<h2 id="org763e3b7"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orge4dcd5c" class="outline-2">
|
||||
<h2 id="orge4dcd5c"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8aa7311">1. CHBrClF</a>
|
||||
<li><a href="#org91a9d43">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgf725e62">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga70339c">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgff4fdf6">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org03e314c">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org2f99877">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4d7da0c">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgc15301f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4f8262b">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2608ba5">2. N2</a>
|
||||
<li><a href="#org3126a00">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org414a840">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0c143ed">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org886adfb">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org0c5d745">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org42cfbd6">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgfa389a2">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aa7311" class="outline-2">
|
||||
<h2 id="org8aa7311"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org91a9d43" class="outline-2">
|
||||
<h2 id="org91a9d43"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf725e62" class="outline-3">
|
||||
<h3 id="orgf725e62"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org2f99877" class="outline-3">
|
||||
<h3 id="org2f99877"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga70339c" class="outline-3">
|
||||
<h3 id="orga70339c"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org4d7da0c" class="outline-3">
|
||||
<h3 id="org4d7da0c"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff4fdf6" class="outline-3">
|
||||
<h3 id="orgff4fdf6"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgc15301f" class="outline-3">
|
||||
<h3 id="orgc15301f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03e314c" class="outline-3">
|
||||
<h3 id="org03e314c"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4f8262b" class="outline-3">
|
||||
<h3 id="org4f8262b"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2608ba5" class="outline-2">
|
||||
<h2 id="org2608ba5"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org3126a00" class="outline-2">
|
||||
<h2 id="org3126a00"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org414a840" class="outline-3">
|
||||
<h3 id="org414a840"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0c5d745" class="outline-3">
|
||||
<h3 id="org0c5d745"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c143ed" class="outline-3">
|
||||
<h3 id="org0c143ed"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org42cfbd6" class="outline-3">
|
||||
<h3 id="org42cfbd6"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org886adfb" class="outline-3">
|
||||
<h3 id="org886adfb"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgfa389a2" class="outline-3">
|
||||
<h3 id="orgfa389a2"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf076dde">1. Local functions</a>
|
||||
<li><a href="#org1c79b87">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb14d2c9">1.1. Open file</a></li>
|
||||
<li><a href="#orgf052aac">1.2. Electron</a></li>
|
||||
<li><a href="#org562ad33">1.3. Nucleus</a>
|
||||
<li><a href="#org463fea4">1.1. Open file</a></li>
|
||||
<li><a href="#org62b3d16">1.2. Electron</a></li>
|
||||
<li><a href="#orgf43d6bc">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org3bc52f1">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1610fe6">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org25eac20">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org34016f5">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1064bed">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgb4f7105">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d5cc6c">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgf8cb5ce">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org5cc5706">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgac0ca36">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orga4ba591">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org645bec6">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org4077a51">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgaeaf243">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org843c1d9">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8ebe5db">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgb4e45fc">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org48a0da6">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgbac7921">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgba5faaa">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org2e03c94">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org96ce335">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org3dc4226">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd1b2752">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orge3af4e9">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgca27b92">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org73b8737">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7dd9acc">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org7d6f479">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgb50c801">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6b6983e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge061269">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb1597bd">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgd6403ae">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0e60261">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org7b1931b">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org949f0e1">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org74166bc">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org317915f">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org672c85f">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org176e3e8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org61c6584">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd8a29db">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org8e69304">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19196a3">2. Read everything</a></li>
|
||||
<li><a href="#org04d90d6">3. Test</a>
|
||||
<li><a href="#org6741b68">2. Read everything</a></li>
|
||||
<li><a href="#org5668b83">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org7099bbf">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgf37bbd5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4ad0f6e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org30118e2">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org6e295df">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org73f6d09">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4ffb78e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgb00d69f">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf076dde" class="outline-2">
|
||||
<h2 id="orgf076dde"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org1c79b87" class="outline-2">
|
||||
<h2 id="org1c79b87"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb14d2c9" class="outline-3">
|
||||
<h3 id="orgb14d2c9"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org463fea4" class="outline-3">
|
||||
<h3 id="org463fea4"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf052aac" class="outline-3">
|
||||
<h3 id="orgf052aac"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org62b3d16" class="outline-3">
|
||||
<h3 id="org62b3d16"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -481,8 +481,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org562ad33" class="outline-3">
|
||||
<h3 id="org562ad33"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgf43d6bc" class="outline-3">
|
||||
<h3 id="orgf43d6bc"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -502,8 +502,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bc52f1" class="outline-4">
|
||||
<h4 id="org3bc52f1"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org34016f5" class="outline-4">
|
||||
<h4 id="org34016f5"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -526,8 +526,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1610fe6" class="outline-4">
|
||||
<h4 id="org1610fe6"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org1064bed" class="outline-4">
|
||||
<h4 id="org1064bed"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -567,8 +567,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25eac20" class="outline-4">
|
||||
<h4 id="org25eac20"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgb4f7105" class="outline-4">
|
||||
<h4 id="orgb4f7105"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -623,8 +623,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d5cc6c" class="outline-3">
|
||||
<h3 id="org6d5cc6c"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgf8cb5ce" class="outline-3">
|
||||
<h3 id="orgf8cb5ce"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -650,8 +650,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cc5706" class="outline-4">
|
||||
<h4 id="org5cc5706"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org3dc4226" class="outline-4">
|
||||
<h4 id="org3dc4226"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -682,8 +682,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac0ca36" class="outline-4">
|
||||
<h4 id="orgac0ca36"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgd1b2752" class="outline-4">
|
||||
<h4 id="orgd1b2752"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -707,8 +707,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4ba591" class="outline-4">
|
||||
<h4 id="orga4ba591"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orge3af4e9" class="outline-4">
|
||||
<h4 id="orge3af4e9"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -732,8 +732,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org645bec6" class="outline-4">
|
||||
<h4 id="org645bec6"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgca27b92" class="outline-4">
|
||||
<h4 id="orgca27b92"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -757,8 +757,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4077a51" class="outline-4">
|
||||
<h4 id="org4077a51"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org73b8737" class="outline-4">
|
||||
<h4 id="org73b8737"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -838,8 +838,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaeaf243" class="outline-4">
|
||||
<h4 id="orgaeaf243"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org7dd9acc" class="outline-4">
|
||||
<h4 id="org7dd9acc"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -924,8 +924,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org843c1d9" class="outline-4">
|
||||
<h4 id="org843c1d9"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org7d6f479" class="outline-4">
|
||||
<h4 id="org7d6f479"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -970,8 +970,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ebe5db" class="outline-4">
|
||||
<h4 id="org8ebe5db"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgb50c801" class="outline-4">
|
||||
<h4 id="orgb50c801"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1055,8 +1055,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4e45fc" class="outline-4">
|
||||
<h4 id="orgb4e45fc"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org6b6983e" class="outline-4">
|
||||
<h4 id="org6b6983e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1136,8 +1136,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48a0da6" class="outline-4">
|
||||
<h4 id="org48a0da6"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orge061269" class="outline-4">
|
||||
<h4 id="orge061269"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1182,8 +1182,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbac7921" class="outline-4">
|
||||
<h4 id="orgbac7921"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgb1597bd" class="outline-4">
|
||||
<h4 id="orgb1597bd"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1228,8 +1228,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba5faaa" class="outline-4">
|
||||
<h4 id="orgba5faaa"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgd6403ae" class="outline-4">
|
||||
<h4 id="orgd6403ae"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1274,8 +1274,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e03c94" class="outline-4">
|
||||
<h4 id="org2e03c94"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org0e60261" class="outline-4">
|
||||
<h4 id="org0e60261"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1320,8 +1320,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96ce335" class="outline-4">
|
||||
<h4 id="org96ce335"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org7b1931b" class="outline-4">
|
||||
<h4 id="org7b1931b"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1376,8 +1376,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org949f0e1" class="outline-3">
|
||||
<h3 id="org949f0e1"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org74166bc" class="outline-3">
|
||||
<h3 id="org74166bc"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1403,8 +1403,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org317915f" class="outline-4">
|
||||
<h4 id="org317915f"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org176e3e8" class="outline-4">
|
||||
<h4 id="org176e3e8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1427,8 +1427,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org672c85f" class="outline-4">
|
||||
<h4 id="org672c85f"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org61c6584" class="outline-4">
|
||||
<h4 id="org61c6584"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1477,12 +1477,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8a29db" class="outline-3">
|
||||
<h3 id="orgd8a29db"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org8e69304" class="outline-3">
|
||||
<h3 id="org8e69304"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org19196a3" class="outline-2">
|
||||
<h2 id="org19196a3"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org6741b68" class="outline-2">
|
||||
<h2 id="org6741b68"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1557,8 +1557,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04d90d6" class="outline-2">
|
||||
<h2 id="org04d90d6"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org5668b83" class="outline-2">
|
||||
<h2 id="org5668b83"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1582,8 +1582,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7099bbf" class="outline-4">
|
||||
<h4 id="org7099bbf"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org6e295df" class="outline-4">
|
||||
<h4 id="org6e295df"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf37bbd5" class="outline-4">
|
||||
<h4 id="orgf37bbd5"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org73f6d09" class="outline-4">
|
||||
<h4 id="org73f6d09"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1642,8 +1642,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ad0f6e" class="outline-4">
|
||||
<h4 id="org4ad0f6e"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org4ffb78e" class="outline-4">
|
||||
<h4 id="org4ffb78e"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1751,8 +1751,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30118e2" class="outline-4">
|
||||
<h4 id="org30118e2"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgb00d69f" class="outline-4">
|
||||
<h4 id="orgb00d69f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1783,7 +1783,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:22 -->
|
||||
<!-- 2022-11-16 Wed 21:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbc21cc2">1. Verificarlo probes</a>
|
||||
<li><a href="#org2dd5aca">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgdea4dfb">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org28681ff">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgc9ad509">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgf6cb712">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org908fd5b">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org85a0a56">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org883c5ec">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org7c4723c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org1f8602b">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org60617d2">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1cd2004">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orged08f6e">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc21cc2" class="outline-2">
|
||||
<h2 id="orgbc21cc2"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org2dd5aca" class="outline-2">
|
||||
<h2 id="org2dd5aca"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdea4dfb" class="outline-3">
|
||||
<h3 id="orgdea4dfb"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-org85a0a56" class="outline-3">
|
||||
<h3 id="org85a0a56"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28681ff" class="outline-3">
|
||||
<h3 id="org28681ff"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org883c5ec" class="outline-3">
|
||||
<h3 id="org883c5ec"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9ad509" class="outline-3">
|
||||
<h3 id="orgc9ad509"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org7c4723c" class="outline-3">
|
||||
<h3 id="org7c4723c"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6cb712" class="outline-3">
|
||||
<h3 id="orgf6cb712"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org1f8602b" class="outline-3">
|
||||
<h3 id="org1f8602b"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org908fd5b" class="outline-3">
|
||||
<h3 id="org908fd5b"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-org60617d2" class="outline-3">
|
||||
<h3 id="org60617d2"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cd2004" class="outline-2">
|
||||
<h2 id="org1cd2004"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orged08f6e" class="outline-2">
|
||||
<h2 id="orged08f6e"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:22</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user