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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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<!-- 2022-02-15 Tue 15:44 -->
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<!-- 2022-02-15 Tue 23:23 -->
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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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@ -361,7 +361,7 @@ 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>
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||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
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||||
<p class="date">Created: 2022-02-15 Tue 23:23</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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<!-- 2022-02-15 Tue 15:44 -->
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<!-- 2022-02-15 Tue 23:22 -->
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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.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2979ba3">1. Installing QMCkl</a>
|
||||
<li><a href="#org0bf0232">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgc271345">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org430fd83">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org9799015">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org131fe20">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org5c67f72">2. Using QMCkl</a></li>
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||||
<li><a href="#orgc1ad7e5">3. Developing in QMCkl</a>
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||||
<li><a href="#org6cbdb72">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc37e886">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgd0a2f06">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgc7536e2">3.2. Source code editing</a></li>
|
||||
<li><a href="#org096626c">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orga42235d">3.4. Coding rules</a></li>
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<li><a href="#org128b39a">3.5. Design of the library</a></li>
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||||
<li><a href="#orge79404a">3.6. Naming conventions</a></li>
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||||
<li><a href="#org43811ef">3.7. Application programming interface</a></li>
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||||
<li><a href="#orgdea9b17">3.8. Global state</a></li>
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||||
<li><a href="#org78282e6">3.9. Headers</a></li>
|
||||
<li><a href="#org109cd38">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgb21b485">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgfdca58f">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org789d83a">3.13. Algorithms</a></li>
|
||||
<li><a href="#org3b16ff7">3.1. Literate programming</a></li>
|
||||
<li><a href="#orga33be88">3.2. Source code editing</a></li>
|
||||
<li><a href="#org0073bad">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org1fcaaca">3.4. Coding rules</a></li>
|
||||
<li><a href="#org6bd072c">3.5. Design of the library</a></li>
|
||||
<li><a href="#orga2ca300">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgacc3387">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgb415f38">3.8. Global state</a></li>
|
||||
<li><a href="#org0f4742c">3.9. Headers</a></li>
|
||||
<li><a href="#org95f5b0c">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org4ddcfc9">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgdd7b544">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org1c1c59c">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>
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</div>
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||||
<div id="outline-container-org2979ba3" class="outline-2">
|
||||
<h2 id="org2979ba3"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org0bf0232" class="outline-2">
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||||
<h2 id="org0bf0232"><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>
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||||
</div>
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||||
|
||||
<div id="outline-container-orgc271345" class="outline-3">
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||||
<h3 id="orgc271345"><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-org9799015" class="outline-3">
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||||
<h3 id="org9799015"><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-org430fd83" class="outline-3">
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||||
<h3 id="org430fd83"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
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<div id="outline-container-org131fe20" class="outline-3">
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||||
<h3 id="org131fe20"><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-org5c67f72" class="outline-2">
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<h2 id="org5c67f72"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org6cbdb72" class="outline-2">
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<h2 id="org6cbdb72"><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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<div id="outline-container-orgc1ad7e5" class="outline-2">
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<h2 id="orgc1ad7e5"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-orgc37e886" class="outline-2">
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<h2 id="orgc37e886"><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-orgd0a2f06" class="outline-3">
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<h3 id="orgd0a2f06"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org3b16ff7" class="outline-3">
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<h3 id="org3b16ff7"><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-orgc7536e2" class="outline-3">
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<h3 id="orgc7536e2"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orga33be88" class="outline-3">
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<h3 id="orga33be88"><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-org096626c" class="outline-3">
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<h3 id="org096626c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org0073bad" class="outline-3">
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<h3 id="org0073bad"><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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<div id="outline-container-orga42235d" class="outline-3">
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<h3 id="orga42235d"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org1fcaaca" class="outline-3">
|
||||
<h3 id="org1fcaaca"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org128b39a" class="outline-3">
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||||
<h3 id="org128b39a"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org6bd072c" class="outline-3">
|
||||
<h3 id="org6bd072c"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orge79404a" class="outline-3">
|
||||
<h3 id="orge79404a"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orga2ca300" class="outline-3">
|
||||
<h3 id="orga2ca300"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org43811ef" class="outline-3">
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||||
<h3 id="org43811ef"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgacc3387" class="outline-3">
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||||
<h3 id="orgacc3387"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<div class="outline-text-3" id="text-3-7">
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<p>
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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-orgdea9b17" class="outline-3">
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<h3 id="orgdea9b17"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div id="outline-container-orgb415f38" class="outline-3">
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||||
<h3 id="orgb415f38"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org3454657">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org676d416">=context=</a> contains the global
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state of the library, and is used as the first argument of many
|
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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
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</div>
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||||
</div>
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<div id="outline-container-org78282e6" class="outline-3">
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||||
<h3 id="org78282e6"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org0f4742c" class="outline-3">
|
||||
<h3 id="org0f4742c"><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
|
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@ -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-org109cd38" class="outline-3">
|
||||
<h3 id="org109cd38"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org95f5b0c" class="outline-3">
|
||||
<h3 id="org95f5b0c"><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="#org3454657"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org676d416"><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-orgb21b485" class="outline-3">
|
||||
<h3 id="orgb21b485"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org4ddcfc9" class="outline-3">
|
||||
<h3 id="org4ddcfc9"><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-orgfdca58f" class="outline-3">
|
||||
<h3 id="orgfdca58f"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgdd7b544" class="outline-3">
|
||||
<h3 id="orgdd7b544"><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="#org3454657"><code>context</code></a> variable.
|
||||
specified in the <a href="#org676d416"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org789d83a" class="outline-3">
|
||||
<h3 id="org789d83a"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org1c1c59c" class="outline-3">
|
||||
<h3 id="org1c1c59c"><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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
357
qmckl_ao.html
357
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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org274063f">1. Introduction</a></li>
|
||||
<li><a href="#org917a680">2. Context</a>
|
||||
<li><a href="#org2328b97">1. Introduction</a></li>
|
||||
<li><a href="#org3e5f97f">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org419f233">2.1. Constant data</a>
|
||||
<li><a href="#org3966e83">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org011acd8">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgfbe258b">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4ede92d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org5f95f7e">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc74c418">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgad61c04">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c919bc">2.1.2. Access functions</a>
|
||||
<li><a href="#orga15add1">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf72856c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org8b40160">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org50c1b12">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org7ed0e92">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb714cd">2.2. Computed data</a>
|
||||
<li><a href="#orgf8970ca">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org016faf3">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org021297d">2.2.2. Access functions</a></li>
|
||||
<li><a href="#orgfaac6d9">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org9290271">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32340aa">3. Radial part</a>
|
||||
<li><a href="#orgd9f3f78">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgaed9416">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org90adc87">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4c81d2d">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org98f415c">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org39b35fd">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org8216121">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0512821">4. Polynomial part</a>
|
||||
<li><a href="#org81dfeef">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org4c304a0">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgbf9bd0f">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgde5909f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org0ee0a84">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org863dceb">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgb00a253">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgcaa4ce3">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org67937ae">5.2. HPC version</a></li>
|
||||
<li><a href="#org5c20956">5.3. Interfaces</a></li>
|
||||
<li><a href="#orgcb24d76">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#orge72819f">5.2. HPC version</a></li>
|
||||
<li><a href="#orga02018a">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org274063f" class="outline-2">
|
||||
<h2 id="org274063f"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org2328b97" class="outline-2">
|
||||
<h2 id="org2328b97"><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
|
||||
@ -438,19 +438,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org917a680" class="outline-2">
|
||||
<h2 id="org917a680"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org3e5f97f" class="outline-2">
|
||||
<h2 id="org3e5f97f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org419f233" class="outline-3">
|
||||
<h3 id="org419f233"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org3966e83" class="outline-3">
|
||||
<h3 id="org3966e83"><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="org9c711bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb5a269" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -624,7 +624,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org21b5e6f"><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="org044d58b"><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>,
|
||||
@ -661,7 +661,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org005a454"><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="org47e2ae2"><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>);
|
||||
|
||||
@ -699,17 +699,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org011acd8" class="outline-4">
|
||||
<h4 id="org011acd8"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgfbe258b" class="outline-4">
|
||||
<h4 id="orgfbe258b"><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="#org917a680">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org3e5f97f">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ede92d" class="outline-5">
|
||||
<h5 id="org4ede92d"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc74c418" class="outline-5">
|
||||
<h5 id="orgc74c418"><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
|
||||
@ -833,8 +833,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f95f7e" class="outline-5">
|
||||
<h5 id="org5f95f7e"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgad61c04" class="outline-5">
|
||||
<h5 id="orgad61c04"><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>
|
||||
@ -1017,17 +1017,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c919bc" class="outline-4">
|
||||
<h4 id="org1c919bc"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orga15add1" class="outline-4">
|
||||
<h4 id="orga15add1"><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="#org917a680">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org3e5f97f">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf72856c" class="outline-5">
|
||||
<h5 id="orgf72856c"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org50c1b12" class="outline-5">
|
||||
<h5 id="org50c1b12"><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>
|
||||
@ -1149,8 +1149,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b40160" class="outline-5">
|
||||
<h5 id="org8b40160"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org7ed0e92" class="outline-5">
|
||||
<h5 id="org7ed0e92"><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>
|
||||
@ -1334,8 +1334,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb714cd" class="outline-3">
|
||||
<h3 id="orgcb714cd"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgf8970ca" class="outline-3">
|
||||
<h3 id="orgf8970ca"><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:
|
||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org016faf3" class="outline-4">
|
||||
<h4 id="org016faf3"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgfaac6d9" class="outline-4">
|
||||
<h4 id="orgfaac6d9"><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
|
||||
@ -1414,8 +1414,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org021297d" class="outline-4">
|
||||
<h4 id="org021297d"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-org9290271" class="outline-4">
|
||||
<h4 id="org9290271"><span class="section-number-4">2.2.2</span> Access functions</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>
|
||||
@ -1428,7 +1428,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org90adc87">3.2</a>.
|
||||
See section <a href="#org39b35fd">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1441,7 +1441,7 @@ See section <a href="#org90adc87">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org4c81d2d">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org8216121">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1455,19 +1455,19 @@ evaluated at the current coordinates. See section <a href="#org4c81d2d">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="#org863dceb">5</a>.
|
||||
See section <a href="#orgb00a253">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32340aa" class="outline-2">
|
||||
<h2 id="org32340aa"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgd9f3f78" class="outline-2">
|
||||
<h2 id="orgd9f3f78"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgaed9416" class="outline-3">
|
||||
<h3 id="orgaed9416"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org98f415c" class="outline-3">
|
||||
<h3 id="org98f415c"><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
|
||||
@ -1638,10 +1638,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90adc87" class="outline-3">
|
||||
<h3 id="org90adc87"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org39b35fd" class="outline-3">
|
||||
<h3 id="org39b35fd"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org7963150" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3084ff6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1800,10 +1800,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c81d2d" class="outline-3">
|
||||
<h3 id="org4c81d2d"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org8216121" class="outline-3">
|
||||
<h3 id="org8216121"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orge92e09b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09c5103" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0512821" class="outline-2">
|
||||
<h2 id="org0512821"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org81dfeef" class="outline-2">
|
||||
<h2 id="org81dfeef"><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
|
||||
@ -2076,8 +2076,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c304a0" class="outline-3">
|
||||
<h3 id="org4c304a0"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgde5909f" class="outline-3">
|
||||
<h3 id="orgde5909f"><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>
|
||||
@ -2089,7 +2089,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org372c8f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgec93a1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2227,8 +2227,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf9bd0f" class="outline-3">
|
||||
<h3 id="orgbf9bd0f"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org0ee0a84" class="outline-3">
|
||||
<h3 id="org0ee0a84"><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 \(\mathbf{R}_i\)
|
||||
@ -2273,7 +2273,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org866312e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6885f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2678,15 +2678,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org863dceb" class="outline-2">
|
||||
<h2 id="org863dceb"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgb00a253" class="outline-2">
|
||||
<h2 id="orgb00a253"><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-orgcaa4ce3" class="outline-3">
|
||||
<h3 id="orgcaa4ce3"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-orgcb24d76" class="outline-3">
|
||||
<h3 id="orgcb24d76"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="org79f41ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd7853a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2951,10 +2951,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67937ae" class="outline-3">
|
||||
<h3 id="org67937ae"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-orge72819f" class="outline-3">
|
||||
<h3 id="orge72819f"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="orgacdc06f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgba385a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3109,198 +3109,11 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_ao_vgl_hpc_f(context, </span><span style="color: #a020f0;">&</span>
|
||||
ao_num, shell_num, prim_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
coord, nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&</span>
|
||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
||||
shell_prim_index, shell_prim_num, ao_factor, expo, <span style="color: #a020f0;">&</span>
|
||||
coef_normalized, ao_vgl) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<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_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_num</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_num</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> prim_num</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_index(nucl_num)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_shell_num(nucl_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_num)</span>
|
||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_max_ang_mom(nucl_num)</span>
|
||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_ang_mom(shell_num)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_prim_index(shell_num)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_prim_num(shell_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> expo(prim_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized(prim_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ao_vgl(ao_num,5,point_num)</span>
|
||||
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly</span>
|
||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> l, il, k</span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ipoint, inucl, ishell</span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ishell_start, ishell_end</span>
|
||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20) </span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2, s1, s2, s3, s4, s5, s6</span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff, v, two_a</span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> iprim_start , iprim_end, iprim, size_max</span>
|
||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">external</span> ::<span style="color: #a0522d;"> qmckl_ao_polynomial_transp_vgl_f</span>
|
||||
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
|
||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> nidx, idx, n</span>
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> ar2(:), expo_(:), c_(:)</span>
|
||||
|
||||
<span style="color: #a020f0;">allocate</span>(ao_index(ao_num+1))
|
||||
|
||||
! <span style="color: #b22222;">Pre-computed data</span>
|
||||
<span style="color: #a020f0;">do</span> l=0,20
|
||||
lstart(l) = l*(l+1)*(l+2)/6 +1
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
k=1
|
||||
size_max = 0
|
||||
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
||||
ishell_start = nucleus_index(inucl) + 1
|
||||
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
||||
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
||||
l = shell_ang_mom(ishell)
|
||||
ao_index(ishell) = k
|
||||
k = k + lstart(l+1) - lstart(l)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
size_max = <span style="color: #a020f0;">max</span>(size_max, lstart(l+1))
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
ao_index(ishell_end+1) = ao_num+1
|
||||
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! <span style="color: #b22222;">Don't compute polynomials when the radial part is zero.</span>
|
||||
cutoff = -dlog(1.d-12)
|
||||
|
||||
!<span style="color: #b22222;">$OMP PARALLEL DEFAULT(NONE) &</span>
|
||||
!<span style="color: #b22222;">$OMP SHARED (point_num, coord, nucl_coord, nucl_num, cutoff, &</span>
|
||||
!<span style="color: #b22222;">$OMP nucleus_range, context, nucleus_max_ang_mom, ao_num, &</span>
|
||||
!<span style="color: #b22222;">$OMP nucleus_index, nucleus_shell_num, shell_prim_index, &</span>
|
||||
!<span style="color: #b22222;">$OMP shell_prim_num, expo, coef_normalized, size_max, prim_num, &</span>
|
||||
!<span style="color: #b22222;">$OMP shell_ang_mom, ao_index, lstart, ao_vgl, ao_factor) &</span>
|
||||
!<span style="color: #b22222;">$OMP PRIVATE (ipoint, inucl, x, y, z, e_coord, r2, info, &</span>
|
||||
!<span style="color: #b22222;">$OMP n_coord, n_poly, powers, poly_vgl, ishell_start, k, &</span>
|
||||
!<span style="color: #b22222;">$OMP ishell_end, ishell, iprim_end, iprim_start, nidx, l, &</span>
|
||||
!<span style="color: #b22222;">$OMP iprim, v, expo_, c_, s1, s2, s3, s4, s5, s6, n, il, ar2)</span>
|
||||
|
||||
<span style="color: #a020f0;">allocate</span>(c_(prim_num), expo_(prim_num), ar2(prim_num), <span style="color: #a020f0;">&</span>
|
||||
powers(3,size_max), poly_vgl(size_max,5))
|
||||
!<span style="color: #b22222;">$OMP DO</span>
|
||||
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
||||
e_coord(1) = coord(ipoint,1)
|
||||
e_coord(2) = coord(ipoint,2)
|
||||
e_coord(3) = coord(ipoint,3)
|
||||
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
||||
n_coord(1) = nucl_coord(inucl,1)
|
||||
n_coord(2) = nucl_coord(inucl,2)
|
||||
n_coord(3) = nucl_coord(inucl,3)
|
||||
|
||||
! <span style="color: #b22222;">Test if the point is in the range of the nucleus</span>
|
||||
x = e_coord(1) - n_coord(1)
|
||||
y = e_coord(2) - n_coord(2)
|
||||
z = e_coord(3) - n_coord(3)
|
||||
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
<span style="color: #a020f0;">if</span> (r2 > cutoff*nucleus_range(inucl)) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">cycle</span>
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
|
||||
! <span style="color: #b22222;">Compute polynomials </span>
|
||||
info = qmckl_ao_polynomial_transp_vgl_f(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
||||
poly_vgl, size_max)
|
||||
|
||||
! <span style="color: #b22222;">Loop over shells</span>
|
||||
ishell_start = nucleus_index(inucl) + 1
|
||||
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
||||
|
||||
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
||||
iprim_start = shell_prim_index(ishell) + 1
|
||||
iprim_end = shell_prim_index(ishell) + shell_prim_num(ishell)
|
||||
|
||||
! <span style="color: #b22222;">/!\ Gaussian fuctions</span>
|
||||
nidx = 0
|
||||
<span style="color: #a020f0;">do</span> iprim = iprim_start, iprim_end
|
||||
v = expo(iprim)*r2
|
||||
<span style="color: #a020f0;">if</span> (v > cutoff) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">cycle</span>
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
nidx = nidx+1
|
||||
ar2(nidx) = v
|
||||
c_(nidx) = coef_normalized(iprim)
|
||||
expo_(nidx) = expo(iprim)
|
||||
<span style="color: #a020f0;">enddo</span>
|
||||
|
||||
s1 = 0.d0
|
||||
s5 = 0.d0
|
||||
s6 = 0.d0
|
||||
<span style="color: #a020f0;">do</span> idx = 1, nidx
|
||||
v = c_(idx) * dexp(-ar2(idx))
|
||||
s1 = s1 + v
|
||||
s6 = s6 - expo_(idx) * v
|
||||
s5 = s5 + ar2(idx)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
s6 = s6 +s6
|
||||
s5 = 2.d0*s5 + s6*3.d0
|
||||
s2 = s6 * x
|
||||
s3 = s6 * y
|
||||
s4 = s6 * z
|
||||
|
||||
l = shell_ang_mom(ishell)
|
||||
k = ao_index(ishell)
|
||||
n = lstart(l+1)-lstart(l)
|
||||
<span style="color: #a020f0;">if</span> (nidx > 0) <span style="color: #a020f0;">then</span>
|
||||
idx = lstart(l)
|
||||
<span style="color: #a020f0;">do</span> il = 0,n-1
|
||||
ao_vgl(k+il,1,ipoint) = poly_vgl(idx+il,1) * s1 * ao_factor(k+il)
|
||||
ao_vgl(k+il,2,ipoint) = (poly_vgl(idx+il,2) * s1 + poly_vgl(idx+il,1) * s2) * ao_factor(k+il)
|
||||
ao_vgl(k+il,3,ipoint) = (poly_vgl(idx+il,3) * s1 + poly_vgl(idx+il,1) * s3) * ao_factor(k+il)
|
||||
ao_vgl(k+il,4,ipoint) = (poly_vgl(idx+il,4) * s1 + poly_vgl(idx+il,1) * s4) * ao_factor(k+il)
|
||||
ao_vgl(k+il,5,ipoint) = (poly_vgl(idx+il,5) * s1 + <span style="color: #a020f0;">&</span>
|
||||
poly_vgl(idx+il,1) * s5 + 2.d0*( <span style="color: #a020f0;">&</span>
|
||||
poly_vgl(idx+il,2) * s2 + <span style="color: #a020f0;">&</span>
|
||||
poly_vgl(idx+il,3) * s3 + <span style="color: #a020f0;">&</span>
|
||||
poly_vgl(idx+il,4) * s4 )) * ao_factor(k+il)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">else</span>
|
||||
<span style="color: #a020f0;">do</span> il = 0, n-1
|
||||
ao_vgl(k+il,1,ipoint) = 0.d0
|
||||
ao_vgl(k+il,2,ipoint) = 0.d0
|
||||
ao_vgl(k+il,3,ipoint) = 0.d0
|
||||
ao_vgl(k+il,4,ipoint) = 0.d0
|
||||
ao_vgl(k+il,5,ipoint) = 0.d0
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers, c_, expo_, ar2)
|
||||
!<span style="color: #b22222;">$OMP END PARALLEL</span>
|
||||
|
||||
<span style="color: #a020f0;">deallocate</span>(ao_index)
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_hpc_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c20956" class="outline-3">
|
||||
<h3 id="org5c20956"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-orga02018a" class="outline-3">
|
||||
<h3 id="orga02018a"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<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> (
|
||||
@ -3350,7 +3163,7 @@ 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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
130
qmckl_blas.html
130
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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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>
|
||||
@ -333,34 +333,34 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org963a8be">1. Data types</a>
|
||||
<li><a href="#org9f8afda">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org4e71c39">1.1. Vector</a></li>
|
||||
<li><a href="#orgf49b3d8">1.2. Matrix</a></li>
|
||||
<li><a href="#orgb017877">1.3. Tensor</a></li>
|
||||
<li><a href="#org09250bf">1.4. Reshaping</a>
|
||||
<li><a href="#orgb78e757">1.1. Vector</a></li>
|
||||
<li><a href="#orgf342b4e">1.2. Matrix</a></li>
|
||||
<li><a href="#orge40043c">1.3. Tensor</a></li>
|
||||
<li><a href="#orgab39bc2">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8c4e13">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org11112ed">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org726e174">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf61292d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org62ecd68">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org36a61b2">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org0e58b1d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0f0213b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org6e852ee">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf733185">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org9f9737e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org84a2a4c">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org86d46f1">1.5. Access macros</a></li>
|
||||
<li><a href="#org3422384">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgb46e9ff">1.7. Tests</a></li>
|
||||
<li><a href="#orgdd7eb8b">1.5. Access macros</a></li>
|
||||
<li><a href="#org72ad80f">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org1ed491e">1.7. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc55641">2. Matrix operations</a>
|
||||
<li><a href="#org0130d25">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org272c6f5">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org2dcacee">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9ad22d0">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc81d2b1">2.4. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org55a3cc1">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgbd800ec">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org03b1776">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgee61d10">2.4. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb43606c">2.4.1. Test</a></li>
|
||||
<li><a href="#orgdf605c6">2.4.1. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -369,12 +369,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org963a8be" class="outline-2">
|
||||
<h2 id="org963a8be"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org9f8afda" class="outline-2">
|
||||
<h2 id="org9f8afda"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4e71c39" class="outline-3">
|
||||
<h3 id="org4e71c39"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgb78e757" class="outline-3">
|
||||
<h3 id="orgb78e757"><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">
|
||||
|
||||
@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf49b3d8" class="outline-3">
|
||||
<h3 id="orgf49b3d8"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgf342b4e" class="outline-3">
|
||||
<h3 id="orgf342b4e"><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">
|
||||
|
||||
@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb017877" class="outline-3">
|
||||
<h3 id="orgb017877"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orge40043c" class="outline-3">
|
||||
<h3 id="orge40043c"><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">
|
||||
|
||||
@ -741,16 +741,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09250bf" class="outline-3">
|
||||
<h3 id="org09250bf"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgab39bc2" class="outline-3">
|
||||
<h3 id="orgab39bc2"><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-orgf8c4e13" class="outline-4">
|
||||
<h4 id="orgf8c4e13"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org0e58b1d" class="outline-4">
|
||||
<h4 id="org0e58b1d"><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>
|
||||
@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11112ed" class="outline-4">
|
||||
<h4 id="org11112ed"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org0f0213b" class="outline-4">
|
||||
<h4 id="org0f0213b"><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>
|
||||
@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org726e174" class="outline-4">
|
||||
<h4 id="org726e174"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org6e852ee" class="outline-4">
|
||||
<h4 id="org6e852ee"><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>
|
||||
@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf61292d" class="outline-4">
|
||||
<h4 id="orgf61292d"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgf733185" class="outline-4">
|
||||
<h4 id="orgf733185"><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>
|
||||
@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62ecd68" class="outline-4">
|
||||
<h4 id="org62ecd68"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org9f9737e" class="outline-4">
|
||||
<h4 id="org9f9737e"><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>
|
||||
@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36a61b2" class="outline-4">
|
||||
<h4 id="org36a61b2"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org84a2a4c" class="outline-4">
|
||||
<h4 id="org84a2a4c"><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>
|
||||
@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86d46f1" class="outline-3">
|
||||
<h3 id="org86d46f1"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgdd7eb8b" class="outline-3">
|
||||
<h3 id="orgdd7eb8b"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
||||
@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3422384" class="outline-3">
|
||||
<h3 id="org3422384"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org72ad80f" class="outline-3">
|
||||
<h3 id="org72ad80f"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1191,8 +1191,8 @@ Converts a matrix to a <code>double*</code>.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgb46e9ff" class="outline-3">
|
||||
<h3 id="orgb46e9ff"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div id="outline-container-org1ed491e" class="outline-3">
|
||||
<h3 id="org1ed491e"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1230,12 +1230,12 @@ Converts a matrix to a <code>double*</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbc55641" class="outline-2">
|
||||
<h2 id="orgbc55641"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org0130d25" class="outline-2">
|
||||
<h2 id="org0130d25"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org272c6f5" class="outline-3">
|
||||
<h3 id="org272c6f5"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org55a3cc1" class="outline-3">
|
||||
<h3 id="org55a3cc1"><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:
|
||||
@ -1247,7 +1247,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2d21856" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org563d077" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dcacee" class="outline-3">
|
||||
<h3 id="org2dcacee"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgbd800ec" class="outline-3">
|
||||
<h3 id="orgbd800ec"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -1480,7 +1480,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org9784727" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0387c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ad22d0" class="outline-3">
|
||||
<h3 id="org9ad22d0"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org03b1776" class="outline-3">
|
||||
<h3 id="org03b1776"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1732,7 +1732,7 @@ 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="org8440b37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org521ac95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1985,8 +1985,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc81d2b1" class="outline-3">
|
||||
<h3 id="orgc81d2b1"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgee61d10" class="outline-3">
|
||||
<h3 id="orgee61d10"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb43606c" class="outline-4">
|
||||
<h4 id="orgb43606c"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div id="outline-container-orgdf605c6" class="outline-4">
|
||||
<h4 id="orgdf605c6"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -2121,7 +2121,7 @@ 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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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="#org75da0cf">1. Context handling</a>
|
||||
<li><a href="#org30856f4">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org4b243a7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd4a5fc7">1.2. Creation</a></li>
|
||||
<li><a href="#orge258aed">1.3. Locking</a></li>
|
||||
<li><a href="#org5bbce91">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org85b7d78">1.5. Destroy</a></li>
|
||||
<li><a href="#orge605c1b">1.1. Data structure</a></li>
|
||||
<li><a href="#org5399f96">1.2. Creation</a></li>
|
||||
<li><a href="#org47e7528">1.3. Locking</a></li>
|
||||
<li><a href="#org1c92ac6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org26fb6bc">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75da0cf" class="outline-2">
|
||||
<h2 id="org75da0cf"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org30856f4" class="outline-2">
|
||||
<h2 id="org30856f4"><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="org7b4faa2"><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="orgac301a7"><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-org4b243a7" class="outline-3">
|
||||
<h3 id="org4b243a7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge605c1b" class="outline-3">
|
||||
<h3 id="orge605c1b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgd4a5fc7">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org85b7d78">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org5bbce91">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org5399f96">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org26fb6bc">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org1c92ac6">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4a5fc7" class="outline-3">
|
||||
<h3 id="orgd4a5fc7"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org5399f96" class="outline-3">
|
||||
<h3 id="org5399f96"><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.
|
||||
@ -511,8 +511,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge258aed" class="outline-3">
|
||||
<h3 id="orge258aed"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org47e7528" class="outline-3">
|
||||
<h3 id="org47e7528"><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
|
||||
@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bbce91" class="outline-3">
|
||||
<h3 id="org5bbce91"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org1c92ac6" class="outline-3">
|
||||
<h3 id="org1c92ac6"><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
|
||||
@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org85b7d78" class="outline-3">
|
||||
<h3 id="org85b7d78"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org26fb6bc" class="outline-3">
|
||||
<h3 id="org26fb6bc"><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.
|
||||
@ -661,7 +661,7 @@ 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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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="#orgbdbd896">1. Context</a>
|
||||
<li><a href="#org1d8b4d6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org54444bb">1.1. Data structure</a></li>
|
||||
<li><a href="#org561b029">1.2. Access functions</a></li>
|
||||
<li><a href="#org34ef59e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8ff6384">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org52206e8">1.5. Test</a></li>
|
||||
<li><a href="#orge4466a8">1.1. Data structure</a></li>
|
||||
<li><a href="#org27c699a">1.2. Access functions</a></li>
|
||||
<li><a href="#org157bf4f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org07bf9ef">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgef7fbe3">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge12ff2d">2. Computation</a>
|
||||
<li><a href="#org2ac89a0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4b2bc9a">2.1. Determinant matrix</a>
|
||||
<li><a href="#org055f4dc">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org114daa4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf78fc03">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc115956">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org52dcece">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org9975e2e">2.1.5. Test</a></li>
|
||||
<li><a href="#org7eac09d">2.1.1. Get</a></li>
|
||||
<li><a href="#org329541e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0589a16">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org0dfe0cb">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5ebd04d">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ddf1ad">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgd570b33">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb5df22">2.2.1. Get</a></li>
|
||||
<li><a href="#org04a292b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org906900f">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgdd4acfe">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgbaf8ac0">2.2.1. Get</a></li>
|
||||
<li><a href="#org302effb">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbf54067">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge26c51f">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-orgbdbd896" class="outline-2">
|
||||
<h2 id="orgbdbd896"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1d8b4d6" class="outline-2">
|
||||
<h2 id="org1d8b4d6"><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:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54444bb" class="outline-3">
|
||||
<h3 id="org54444bb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge4466a8" class="outline-3">
|
||||
<h3 id="orge4466a8"><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> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org561b029" class="outline-3">
|
||||
<h3 id="org561b029"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org27c699a" class="outline-3">
|
||||
<h3 id="org27c699a"><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
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34ef59e" class="outline-3">
|
||||
<h3 id="org34ef59e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org157bf4f" class="outline-3">
|
||||
<h3 id="org157bf4f"><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
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ff6384" class="outline-3">
|
||||
<h3 id="org8ff6384"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org07bf9ef" class="outline-3">
|
||||
<h3 id="org07bf9ef"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org52206e8" class="outline-3">
|
||||
<h3 id="org52206e8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgef7fbe3" class="outline-3">
|
||||
<h3 id="orgef7fbe3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge12ff2d" class="outline-2">
|
||||
<h2 id="orge12ff2d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2ac89a0" class="outline-2">
|
||||
<h2 id="org2ac89a0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4b2bc9a" class="outline-3">
|
||||
<h3 id="org4b2bc9a"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org055f4dc" class="outline-3">
|
||||
<h3 id="org055f4dc"><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-org114daa4" class="outline-4">
|
||||
<h4 id="org114daa4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7eac09d" class="outline-4">
|
||||
<h4 id="org7eac09d"><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>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf78fc03" class="outline-4">
|
||||
<h4 id="orgf78fc03"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org329541e" class="outline-4">
|
||||
<h4 id="org329541e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc115956" class="outline-4">
|
||||
<h4 id="orgc115956"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org0589a16" class="outline-4">
|
||||
<h4 id="org0589a16"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org40829b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e9d5c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52dcece" class="outline-4">
|
||||
<h4 id="org52dcece"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org0dfe0cb" class="outline-4">
|
||||
<h4 id="org0dfe0cb"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgfc7a7f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c0bec2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9975e2e" class="outline-4">
|
||||
<h4 id="org9975e2e"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org5ebd04d" class="outline-4">
|
||||
<h4 id="org5ebd04d"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ddf1ad" class="outline-3">
|
||||
<h3 id="org2ddf1ad"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgd570b33" class="outline-3">
|
||||
<h3 id="orgd570b33"><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-orgdb5df22" class="outline-4">
|
||||
<h4 id="orgdb5df22"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbaf8ac0" class="outline-4">
|
||||
<h4 id="orgbaf8ac0"><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>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04a292b" class="outline-4">
|
||||
<h4 id="org04a292b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org302effb" class="outline-4">
|
||||
<h4 id="org302effb"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org906900f" class="outline-4">
|
||||
<h4 id="org906900f"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgbf54067" class="outline-4">
|
||||
<h4 id="orgbf54067"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgfde8ac3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6ef59cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd4acfe" class="outline-4">
|
||||
<h4 id="orgdd4acfe"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge26c51f" class="outline-4">
|
||||
<h4 id="orge26c51f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgf942891" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd862b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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="#org9787054">1. Squared distance</a>
|
||||
<li><a href="#org28291d7">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc605206">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org77e31ac">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1d9413d">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgcb728a0">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d90cfc">2. Distance</a>
|
||||
<li><a href="#org8565732">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4b1a66">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org49eb8a3">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5ba5234">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0f536cb">2.1.2. C header</a></li>
|
||||
<li><a href="#orgac79947">2.1.3. Source</a></li>
|
||||
<li><a href="#orgf18695b">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgdc0f979">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6e232ce">2.1.2. C header</a></li>
|
||||
<li><a href="#org7a3fe9b">2.1.3. Source</a></li>
|
||||
<li><a href="#orgd133e1a">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org695bd44">3. Rescaled Distance</a>
|
||||
<li><a href="#orga98ca35">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7a5e9b1">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgb6d16ff">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org727ee70">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaff543c">3.1.2. C header</a></li>
|
||||
<li><a href="#org435a2d0">3.1.3. Source</a></li>
|
||||
<li><a href="#org2a2ff9b">3.1.4. Performance</a></li>
|
||||
<li><a href="#org9397d43">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9c4fe8e">3.1.2. C header</a></li>
|
||||
<li><a href="#org8459bba">3.1.3. Source</a></li>
|
||||
<li><a href="#org65943b5">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd9616d">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org1d5afdd">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgad8ccf8">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgf44f4de">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9787054" class="outline-2">
|
||||
<h2 id="org9787054"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org28291d7" class="outline-2">
|
||||
<h2 id="org28291d7"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc605206" class="outline-3">
|
||||
<h3 id="orgc605206"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org77e31ac" class="outline-3">
|
||||
<h3 id="org77e31ac"><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="orgb8993d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org063bd39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d9413d" class="outline-4">
|
||||
<h4 id="org1d9413d"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgcb728a0" class="outline-4">
|
||||
<h4 id="orgcb728a0"><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-org6d90cfc" class="outline-2">
|
||||
<h2 id="org6d90cfc"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org8565732" class="outline-2">
|
||||
<h2 id="org8565732"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf4b1a66" class="outline-3">
|
||||
<h3 id="orgf4b1a66"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org49eb8a3" class="outline-3">
|
||||
<h3 id="org49eb8a3"><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="org89c6559" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41bde6b" 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-org5ba5234" class="outline-4">
|
||||
<h4 id="org5ba5234"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdc0f979" class="outline-4">
|
||||
<h4 id="orgdc0f979"><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-org0f536cb" class="outline-4">
|
||||
<h4 id="org0f536cb"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6e232ce" class="outline-4">
|
||||
<h4 id="org6e232ce"><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-orgac79947" class="outline-4">
|
||||
<h4 id="orgac79947"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org7a3fe9b" class="outline-4">
|
||||
<h4 id="org7a3fe9b"><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-orgf18695b" class="outline-4">
|
||||
<h4 id="orgf18695b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd133e1a" class="outline-4">
|
||||
<h4 id="orgd133e1a"><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-org695bd44" class="outline-2">
|
||||
<h2 id="org695bd44"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orga98ca35" class="outline-2">
|
||||
<h2 id="orga98ca35"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7a5e9b1" class="outline-3">
|
||||
<h3 id="org7a5e9b1"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgb6d16ff" class="outline-3">
|
||||
<h3 id="orgb6d16ff"><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="orgc3a19af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org250499a" 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-org727ee70" class="outline-4">
|
||||
<h4 id="org727ee70"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9397d43" class="outline-4">
|
||||
<h4 id="org9397d43"><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-orgaff543c" class="outline-4">
|
||||
<h4 id="orgaff543c"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9c4fe8e" class="outline-4">
|
||||
<h4 id="org9c4fe8e"><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-org435a2d0" class="outline-4">
|
||||
<h4 id="org435a2d0"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8459bba" class="outline-4">
|
||||
<h4 id="org8459bba"><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-org2a2ff9b" class="outline-4">
|
||||
<h4 id="org2a2ff9b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org65943b5" class="outline-4">
|
||||
<h4 id="org65943b5"><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-orgdd9616d" class="outline-2">
|
||||
<h2 id="orgdd9616d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org1d5afdd" class="outline-2">
|
||||
<h2 id="org1d5afdd"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgad8ccf8" class="outline-3">
|
||||
<h3 id="orgad8ccf8"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgf44f4de" class="outline-3">
|
||||
<h3 id="orgf44f4de"><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="org3425fd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48ec1ae" 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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,88 +333,88 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6958bc3">1. Context</a>
|
||||
<li><a href="#org2a2e989">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc4027a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb9d0c10">1.2. Access functions</a>
|
||||
<li><a href="#org7d59d25">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf19e953">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdf73cf">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orge0fed53">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org5f387b3">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org85c9bab">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org8506670">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org70efd8d">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb6f2e3d">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgfc60707">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1459f92">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3f47e02">1.4. Test</a></li>
|
||||
<li><a href="#org7eefa06">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6bef793">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1cd9ff4">2. Computation</a>
|
||||
<li><a href="#org77f43d8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge22c448">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgbf6efd4">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org34d627f">2.1.1. Get</a></li>
|
||||
<li><a href="#org17977c5">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9ed51c8">2.1.3. Test</a></li>
|
||||
<li><a href="#org774b35e">2.1.1. Get</a></li>
|
||||
<li><a href="#org394e7cf">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd9d50ed">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org442433a">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org72ae9d8">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6a437e5">2.2.1. Get</a></li>
|
||||
<li><a href="#org5a9f38c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org61d3420">2.2.3. Test</a></li>
|
||||
<li><a href="#org3380116">2.2.1. Get</a></li>
|
||||
<li><a href="#org9b214e2">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga05ebe8">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgddb439b">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org7fb20ef">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org0d6e89d">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb2f21dd">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgddd842b">2.3.3. Test</a></li>
|
||||
<li><a href="#orge9a76e8">2.3.1. Get</a></li>
|
||||
<li><a href="#orge10836b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5a6d719">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab2f8d3">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org62e65f7">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc159ab2">2.4.1. Get</a></li>
|
||||
<li><a href="#org7d0cde4">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgee687f1">2.4.3. Test</a></li>
|
||||
<li><a href="#orgcf0e433">2.4.1. Get</a></li>
|
||||
<li><a href="#orge45fc7e">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6f346fe">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1bd0c04">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org5eb6849">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org26b4335">2.5.1. Get</a></li>
|
||||
<li><a href="#orga8ebf43">2.5.2. Compute</a></li>
|
||||
<li><a href="#org6f2d0c0">2.5.3. Test</a></li>
|
||||
<li><a href="#org8fdba39">2.5.1. Get</a></li>
|
||||
<li><a href="#org34d155f">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgcad38d3">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ce3937">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgc954821">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9ec2eef">2.6.1. Get</a></li>
|
||||
<li><a href="#org84dd157">2.6.2. Compute</a></li>
|
||||
<li><a href="#org1930b75">2.6.3. Test</a></li>
|
||||
<li><a href="#org3f0dd92">2.6.1. Get</a></li>
|
||||
<li><a href="#org0a66cdf">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgdf6d673">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8af9579">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org7e711e2">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org56051ba">2.7.1. Get</a></li>
|
||||
<li><a href="#org7161c6d">2.7.2. Compute</a></li>
|
||||
<li><a href="#org44a81af">2.7.3. Test</a></li>
|
||||
<li><a href="#org816eee0">2.7.1. Get</a></li>
|
||||
<li><a href="#org418fd06">2.7.2. Compute</a></li>
|
||||
<li><a href="#org859bddf">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39aa847">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgf17c623">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org6327934">2.8.1. Get</a></li>
|
||||
<li><a href="#orga1e6c34">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgf2395e1">2.8.3. Test</a></li>
|
||||
<li><a href="#orgca8a4dd">2.8.1. Get</a></li>
|
||||
<li><a href="#orgfecf83c">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgd62a736">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb63d62">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org14460e2">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6958bc3" class="outline-2">
|
||||
<h2 id="org6958bc3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2a2e989" class="outline-2">
|
||||
<h2 id="org2a2e989"><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:
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc4027a" class="outline-3">
|
||||
<h3 id="orgcc4027a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7d59d25" class="outline-3">
|
||||
<h3 id="org7d59d25"><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_electron_struct</span> {
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9d0c10" class="outline-3">
|
||||
<h3 id="orgb9d0c10"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf19e953" class="outline-3">
|
||||
<h3 id="orgf19e953"><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
|
||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdf73cf" class="outline-4">
|
||||
<h4 id="orgbdf73cf"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org8506670" class="outline-4">
|
||||
<h4 id="org8506670"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0fed53" class="outline-4">
|
||||
<h4 id="orge0fed53"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org70efd8d" class="outline-4">
|
||||
<h4 id="org70efd8d"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f387b3" class="outline-4">
|
||||
<h4 id="org5f387b3"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgb6f2e3d" class="outline-4">
|
||||
<h4 id="orgb6f2e3d"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85c9bab" class="outline-4">
|
||||
<h4 id="org85c9bab"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgfc60707" class="outline-4">
|
||||
<h4 id="orgfc60707"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -789,8 +789,8 @@ returning the current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1459f92" class="outline-3">
|
||||
<h3 id="org1459f92"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7eefa06" class="outline-3">
|
||||
<h3 id="org7eefa06"><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 electrons in the context, the
|
||||
@ -884,8 +884,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f47e02" class="outline-3">
|
||||
<h3 id="org3f47e02"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6bef793" class="outline-3">
|
||||
<h3 id="org6bef793"><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>*/
|
||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cd9ff4" class="outline-2">
|
||||
<h2 id="org1cd9ff4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org77f43d8" class="outline-2">
|
||||
<h2 id="org77f43d8"><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
|
||||
@ -1006,12 +1006,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge22c448" class="outline-3">
|
||||
<h3 id="orge22c448"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgbf6efd4" class="outline-3">
|
||||
<h3 id="orgbf6efd4"><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-org34d627f" class="outline-4">
|
||||
<h4 id="org34d627f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org774b35e" class="outline-4">
|
||||
<h4 id="org774b35e"><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>);
|
||||
@ -1020,10 +1020,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17977c5" class="outline-4">
|
||||
<h4 id="org17977c5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org394e7cf" class="outline-4">
|
||||
<h4 id="org394e7cf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org76357a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13c7b5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1128,8 +1128,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ed51c8" class="outline-4">
|
||||
<h4 id="org9ed51c8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgd9d50ed" class="outline-4">
|
||||
<h4 id="orgd9d50ed"><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>));
|
||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org442433a" class="outline-3">
|
||||
<h3 id="org442433a"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org72ae9d8" class="outline-3">
|
||||
<h3 id="org72ae9d8"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a437e5" class="outline-4">
|
||||
<h4 id="org6a437e5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3380116" class="outline-4">
|
||||
<h4 id="org3380116"><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_distance_rescaled</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_rescaled</span>);
|
||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a9f38c" class="outline-4">
|
||||
<h4 id="org5a9f38c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9b214e2" class="outline-4">
|
||||
<h4 id="org9b214e2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga576118" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org600742d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61d3420" class="outline-4">
|
||||
<h4 id="org61d3420"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga05ebe8" class="outline-4">
|
||||
<h4 id="orga05ebe8"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddb439b" class="outline-3">
|
||||
<h3 id="orgddb439b"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org7fb20ef" class="outline-3">
|
||||
<h3 id="org7fb20ef"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d6e89d" class="outline-4">
|
||||
<h4 id="org0d6e89d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge9a76e8" class="outline-4">
|
||||
<h4 id="orge9a76e8"><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_ee_distance_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2f21dd" class="outline-4">
|
||||
<h4 id="orgb2f21dd"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge10836b" class="outline-4">
|
||||
<h4 id="orge10836b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgecbb156" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0927eac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddd842b" class="outline-4">
|
||||
<h4 id="orgddd842b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org5a6d719" class="outline-4">
|
||||
<h4 id="org5a6d719"><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"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab2f8d3" class="outline-3">
|
||||
<h3 id="orgab2f8d3"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org62e65f7" class="outline-3">
|
||||
<h3 id="org62e65f7"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1537,8 +1537,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc159ab2" class="outline-4">
|
||||
<h4 id="orgc159ab2"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgcf0e433" class="outline-4">
|
||||
<h4 id="orgcf0e433"><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_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_pot</span>);
|
||||
@ -1547,10 +1547,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d0cde4" class="outline-4">
|
||||
<h4 id="org7d0cde4"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orge45fc7e" class="outline-4">
|
||||
<h4 id="orge45fc7e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org8e857a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e7d802" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee687f1" class="outline-4">
|
||||
<h4 id="orgee687f1"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org6f346fe" class="outline-4">
|
||||
<h4 id="org6f346fe"><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;">ee_pot</span>[walk_num];
|
||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1bd0c04" class="outline-3">
|
||||
<h3 id="org1bd0c04"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org5eb6849" class="outline-3">
|
||||
<h3 id="org5eb6849"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org26b4335" class="outline-4">
|
||||
<h4 id="org26b4335"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org8fdba39" class="outline-4">
|
||||
<h4 id="org8fdba39"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<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>);
|
||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8ebf43" class="outline-4">
|
||||
<h4 id="orga8ebf43"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org34d155f" class="outline-4">
|
||||
<h4 id="org34d155f"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orge5c4a1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d41610" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f2d0c0" class="outline-4">
|
||||
<h4 id="org6f2d0c0"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgcad38d3" class="outline-4">
|
||||
<h4 id="orgcad38d3"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ce3937" class="outline-3">
|
||||
<h3 id="org7ce3937"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgc954821" class="outline-3">
|
||||
<h3 id="orgc954821"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ec2eef" class="outline-4">
|
||||
<h4 id="org9ec2eef"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org3f0dd92" class="outline-4">
|
||||
<h4 id="org3f0dd92"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<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_rescaled</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_rescaled</span>);
|
||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org84dd157" class="outline-4">
|
||||
<h4 id="org84dd157"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org0a66cdf" class="outline-4">
|
||||
<h4 id="org0a66cdf"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org3b8a5c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org260bbe5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1930b75" class="outline-4">
|
||||
<h4 id="org1930b75"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgdf6d673" class="outline-4">
|
||||
<h4 id="orgdf6d673"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8af9579" class="outline-3">
|
||||
<h3 id="org8af9579"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org7e711e2" class="outline-3">
|
||||
<h3 id="org7e711e2"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56051ba" class="outline-4">
|
||||
<h4 id="org56051ba"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org816eee0" class="outline-4">
|
||||
<h4 id="org816eee0"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<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_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7161c6d" class="outline-4">
|
||||
<h4 id="org7161c6d"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org418fd06" class="outline-4">
|
||||
<h4 id="org418fd06"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgc635cbf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org591cbf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44a81af" class="outline-4">
|
||||
<h4 id="org44a81af"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org859bddf" class="outline-4">
|
||||
<h4 id="org859bddf"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39aa847" class="outline-3">
|
||||
<h3 id="org39aa847"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgf17c623" class="outline-3">
|
||||
<h3 id="orgf17c623"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6327934" class="outline-4">
|
||||
<h4 id="org6327934"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgca8a4dd" class="outline-4">
|
||||
<h4 id="orgca8a4dd"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<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_pot</span>);
|
||||
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1e6c34" class="outline-4">
|
||||
<h4 id="orga1e6c34"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfecf83c" class="outline-4">
|
||||
<h4 id="orgfecf83c"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org581e7e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgffc3225" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2395e1" class="outline-4">
|
||||
<h4 id="orgf2395e1"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgd62a736" class="outline-4">
|
||||
<h4 id="orgd62a736"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb63d62" class="outline-3">
|
||||
<h3 id="orgbb63d62"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org14460e2" class="outline-3">
|
||||
<h3 id="org14460e2"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc5cd3a3">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc58dec9">2. Data structure in context</a></li>
|
||||
<li><a href="#org7278556">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9c8dbb7">4. Get the error</a></li>
|
||||
<li><a href="#orgbfd1f90">5. Failing</a></li>
|
||||
<li><a href="#org4324c72">1. Decoding errors</a></li>
|
||||
<li><a href="#org5458156">2. Data structure in context</a></li>
|
||||
<li><a href="#org65726dd">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org312fae6">4. Get the error</a></li>
|
||||
<li><a href="#org0ad0561">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5cd3a3" class="outline-2">
|
||||
<h2 id="orgc5cd3a3"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org4324c72" class="outline-2">
|
||||
<h2 id="org4324c72"><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
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc58dec9" class="outline-2">
|
||||
<h2 id="orgc58dec9"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org5458156" class="outline-2">
|
||||
<h2 id="org5458156"><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 with a maximum fixed size to avoid
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7278556" class="outline-2">
|
||||
<h2 id="org7278556"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org65726dd" class="outline-2">
|
||||
<h2 id="org65726dd"><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>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c8dbb7" class="outline-2">
|
||||
<h2 id="org9c8dbb7"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org312fae6" class="outline-2">
|
||||
<h2 id="org312fae6"><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
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfd1f90" class="outline-2">
|
||||
<h2 id="orgbfd1f90"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org0ad0561" class="outline-2">
|
||||
<h2 id="org0ad0561"><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
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,105 +333,105 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1509312">1. Introduction</a></li>
|
||||
<li><a href="#org4b6af3f">2. Context</a>
|
||||
<li><a href="#orge10e37d">1. Introduction</a></li>
|
||||
<li><a href="#orgc46b04b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb79e299">2.1. Data structure</a></li>
|
||||
<li><a href="#org693c31b">2.2. Access functions</a></li>
|
||||
<li><a href="#org7885dda">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgeebd6bb">2.4. Test</a></li>
|
||||
<li><a href="#org633bd57">2.1. Data structure</a></li>
|
||||
<li><a href="#org2d7d78b">2.2. Access functions</a></li>
|
||||
<li><a href="#orgda271fd">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org6914466">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad333df">3. Computation</a>
|
||||
<li><a href="#org2acbd0f">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb5fa21">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org5fc7cfd">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org75b7b79">3.1.1. Get</a></li>
|
||||
<li><a href="#org9f80b1b">3.1.2. Compute</a></li>
|
||||
<li><a href="#org06aa036">3.1.3. Test</a></li>
|
||||
<li><a href="#org64a99ea">3.1.1. Get</a></li>
|
||||
<li><a href="#org0d66c66">3.1.2. Compute</a></li>
|
||||
<li><a href="#org3af8574">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdee0764">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orgc8eb00d">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7521a7c">3.2.1. Get</a></li>
|
||||
<li><a href="#org326d390">3.2.2. Compute</a></li>
|
||||
<li><a href="#org150efd1">3.2.3. Test</a></li>
|
||||
<li><a href="#org570deeb">3.2.1. Get</a></li>
|
||||
<li><a href="#orgf839210">3.2.2. Compute</a></li>
|
||||
<li><a href="#org8fe59ec">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2822d7f">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org6d4313a">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org85700d0">3.3.1. Get</a></li>
|
||||
<li><a href="#org2cb3126">3.3.2. Compute</a></li>
|
||||
<li><a href="#orga00347a">3.3.3. Test</a></li>
|
||||
<li><a href="#org85005b9">3.3.1. Get</a></li>
|
||||
<li><a href="#orgedf5d0d">3.3.2. Compute</a></li>
|
||||
<li><a href="#org662b6e6">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga123c0d">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org0be23a3">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org8c1b834">3.4.1. Get</a></li>
|
||||
<li><a href="#org6aec5d8">3.4.2. Compute</a></li>
|
||||
<li><a href="#org0d26686">3.4.3. Test</a></li>
|
||||
<li><a href="#org1dca64c">3.4.1. Get</a></li>
|
||||
<li><a href="#org5759ba1">3.4.2. Compute</a></li>
|
||||
<li><a href="#org22f4bf4">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd0cd14">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org8494a9a">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgef31469">3.5.1. Get</a></li>
|
||||
<li><a href="#org4381131">3.5.2. Compute</a></li>
|
||||
<li><a href="#org5fa8a9b">3.5.3. Test</a></li>
|
||||
<li><a href="#org1fe4754">3.5.1. Get</a></li>
|
||||
<li><a href="#orgd44eb6f">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgf963d22">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26d0538">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org5536e70">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb1510d">3.6.1. Get</a></li>
|
||||
<li><a href="#org6d71c9a">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgea42ad4">3.6.3. Test</a></li>
|
||||
<li><a href="#org45ebe9e">3.6.1. Get</a></li>
|
||||
<li><a href="#orged40663">3.6.2. Compute</a></li>
|
||||
<li><a href="#org77f2839">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf062602">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org925f308">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org6e09b2c">3.7.1. Get</a></li>
|
||||
<li><a href="#org5cdbfb9">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgdb8ee6d">3.7.3. Test</a></li>
|
||||
<li><a href="#orge6ccfe4">3.7.1. Get</a></li>
|
||||
<li><a href="#org3ceb1ba">3.7.2. Compute</a></li>
|
||||
<li><a href="#org0a4fc24">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga1ebc92">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org321bc38">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org2dca7e4">3.8.1. Get</a></li>
|
||||
<li><a href="#org411342c">3.8.2. Compute</a></li>
|
||||
<li><a href="#org535e0c8">3.8.3. Test</a></li>
|
||||
<li><a href="#org68c3424">3.8.1. Get</a></li>
|
||||
<li><a href="#org1630413">3.8.2. Compute</a></li>
|
||||
<li><a href="#org4da5a86">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc82c879">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org0a67076">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org21e2193">3.9.1. Get</a></li>
|
||||
<li><a href="#orgf53f4a5">3.9.2. Compute</a></li>
|
||||
<li><a href="#org84e0d5f">3.9.3. Test</a></li>
|
||||
<li><a href="#org54b86b3">3.9.1. Get</a></li>
|
||||
<li><a href="#org98140ad">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgf4655d4">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0d24f1">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org37e9e75">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org08d942f">3.10.1. Get</a></li>
|
||||
<li><a href="#org7e37612">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orge83a56e">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org056908b">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org4ca6fe2">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgc138114">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org7f25cce">3.10.7. Test</a></li>
|
||||
<li><a href="#orgf552396">3.10.1. Get</a></li>
|
||||
<li><a href="#org3aa5dac">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgd2f1142">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org74306bb">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org0da1f2f">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orge425acb">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgef6d634">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf53000a">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgc72a47c">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org6f43fb3">3.11.1. Get</a></li>
|
||||
<li><a href="#orgec47b7a">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org90a939b">3.11.3. Compute</a></li>
|
||||
<li><a href="#org84bf8b2">3.11.4. Test</a></li>
|
||||
<li><a href="#org6e1e148">3.11.1. Get</a></li>
|
||||
<li><a href="#org1fc3b6d">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgc3e9fd1">3.11.3. Compute</a></li>
|
||||
<li><a href="#org74f4e04">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67ca862">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org6cd588c">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org8384bd5">3.12.1. Get</a></li>
|
||||
<li><a href="#org64cec1f">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgcba9ce8">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgdc32a43">3.12.4. Test</a></li>
|
||||
<li><a href="#orgc54bfcb">3.12.1. Get</a></li>
|
||||
<li><a href="#orgb0d1fc8">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org73076b9">3.12.3. Compute</a></li>
|
||||
<li><a href="#org6b0db25">3.12.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1509312" class="outline-2">
|
||||
<h2 id="org1509312"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orge10e37d" class="outline-2">
|
||||
<h2 id="orge10e37d"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
||||
@ -523,14 +523,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4b6af3f" class="outline-2">
|
||||
<h2 id="org4b6af3f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgc46b04b" class="outline-2">
|
||||
<h2 id="orgc46b04b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
</p>
|
||||
|
||||
<table id="orgf3b7531" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8da21ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb79e299" class="outline-3">
|
||||
<h3 id="orgb79e299"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org633bd57" class="outline-3">
|
||||
<h3 id="org633bd57"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<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_jastrow_struct</span>{
|
||||
@ -943,8 +943,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org693c31b" class="outline-3">
|
||||
<h3 id="org693c31b"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2d7d78b" class="outline-3">
|
||||
<h3 id="org2d7d78b"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -964,8 +964,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7885dda" class="outline-3">
|
||||
<h3 id="org7885dda"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgda271fd" class="outline-3">
|
||||
<h3 id="orgda271fd"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -990,8 +990,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeebd6bb" class="outline-3">
|
||||
<h3 id="orgeebd6bb"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org6914466" class="outline-3">
|
||||
<h3 id="org6914466"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1167,8 +1167,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad333df" class="outline-2">
|
||||
<h2 id="orgad333df"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org2acbd0f" class="outline-2">
|
||||
<h2 id="org2acbd0f"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1181,8 +1181,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb5fa21" class="outline-3">
|
||||
<h3 id="orgcb5fa21"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org5fc7cfd" class="outline-3">
|
||||
<h3 id="org5fc7cfd"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1197,8 +1197,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75b7b79" class="outline-4">
|
||||
<h4 id="org75b7b79"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org64a99ea" class="outline-4">
|
||||
<h4 id="org64a99ea"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1210,10 +1210,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f80b1b" class="outline-4">
|
||||
<h4 id="org9f80b1b"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org0d66c66" class="outline-4">
|
||||
<h4 id="org0d66c66"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org28f4aeb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b36c73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1363,8 +1363,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org06aa036" class="outline-4">
|
||||
<h4 id="org06aa036"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org3af8574" class="outline-4">
|
||||
<h4 id="org3af8574"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<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>));
|
||||
@ -1415,8 +1415,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdee0764" class="outline-3">
|
||||
<h3 id="orgdee0764"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgc8eb00d" class="outline-3">
|
||||
<h3 id="orgc8eb00d"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1431,8 +1431,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7521a7c" class="outline-4">
|
||||
<h4 id="org7521a7c"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org570deeb" class="outline-4">
|
||||
<h4 id="org570deeb"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1444,10 +1444,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org326d390" class="outline-4">
|
||||
<h4 id="org326d390"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf839210" class="outline-4">
|
||||
<h4 id="orgf839210"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org2e94ea3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf313f81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1622,8 +1622,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org150efd1" class="outline-4">
|
||||
<h4 id="org150efd1"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8fe59ec" class="outline-4">
|
||||
<h4 id="org8fe59ec"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1641,8 +1641,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2822d7f" class="outline-3">
|
||||
<h3 id="org2822d7f"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org6d4313a" class="outline-3">
|
||||
<h3 id="org6d4313a"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1657,8 +1657,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org85700d0" class="outline-4">
|
||||
<h4 id="org85700d0"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org85005b9" class="outline-4">
|
||||
<h4 id="org85005b9"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1670,10 +1670,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cb3126" class="outline-4">
|
||||
<h4 id="org2cb3126"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgedf5d0d" class="outline-4">
|
||||
<h4 id="orgedf5d0d"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org2c26f58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71ef9a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga00347a" class="outline-4">
|
||||
<h4 id="orga00347a"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org662b6e6" class="outline-4">
|
||||
<h4 id="org662b6e6"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1912,8 +1912,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga123c0d" class="outline-3">
|
||||
<h3 id="orga123c0d"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org0be23a3" class="outline-3">
|
||||
<h3 id="org0be23a3"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1928,8 +1928,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8c1b834" class="outline-4">
|
||||
<h4 id="org8c1b834"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org1dca64c" class="outline-4">
|
||||
<h4 id="org1dca64c"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1941,10 +1941,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6aec5d8" class="outline-4">
|
||||
<h4 id="org6aec5d8"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org5759ba1" class="outline-4">
|
||||
<h4 id="org5759ba1"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org5a03c00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org272a912" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2126,8 +2126,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0d26686" class="outline-4">
|
||||
<h4 id="org0d26686"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org22f4bf4" class="outline-4">
|
||||
<h4 id="org22f4bf4"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2145,8 +2145,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd0cd14" class="outline-3">
|
||||
<h3 id="orgdd0cd14"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org8494a9a" class="outline-3">
|
||||
<h3 id="org8494a9a"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2159,8 +2159,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef31469" class="outline-4">
|
||||
<h4 id="orgef31469"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org1fe4754" class="outline-4">
|
||||
<h4 id="org1fe4754"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2172,10 +2172,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4381131" class="outline-4">
|
||||
<h4 id="org4381131"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd44eb6f" class="outline-4">
|
||||
<h4 id="orgd44eb6f"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org6cdf95e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org15c0837" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5fa8a9b" class="outline-4">
|
||||
<h4 id="org5fa8a9b"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgf963d22" class="outline-4">
|
||||
<h4 id="orgf963d22"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2419,8 +2419,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26d0538" class="outline-3">
|
||||
<h3 id="org26d0538"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org5536e70" class="outline-3">
|
||||
<h3 id="org5536e70"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2438,8 +2438,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb1510d" class="outline-4">
|
||||
<h4 id="orgcb1510d"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org45ebe9e" class="outline-4">
|
||||
<h4 id="org45ebe9e"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2451,10 +2451,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d71c9a" class="outline-4">
|
||||
<h4 id="org6d71c9a"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orged40663" class="outline-4">
|
||||
<h4 id="orged40663"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org41f66cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f9900f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2628,8 +2628,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea42ad4" class="outline-4">
|
||||
<h4 id="orgea42ad4"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org77f2839" class="outline-4">
|
||||
<h4 id="org77f2839"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<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>));
|
||||
@ -2652,8 +2652,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf062602" class="outline-3">
|
||||
<h3 id="orgf062602"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org925f308" class="outline-3">
|
||||
<h3 id="org925f308"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2668,8 +2668,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6e09b2c" class="outline-4">
|
||||
<h4 id="org6e09b2c"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orge6ccfe4" class="outline-4">
|
||||
<h4 id="orge6ccfe4"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2681,10 +2681,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cdbfb9" class="outline-4">
|
||||
<h4 id="org5cdbfb9"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org3ceb1ba" class="outline-4">
|
||||
<h4 id="org3ceb1ba"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgdbb08af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc92212b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdb8ee6d" class="outline-4">
|
||||
<h4 id="orgdb8ee6d"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org0a4fc24" class="outline-4">
|
||||
<h4 id="org0a4fc24"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1ebc92" class="outline-3">
|
||||
<h3 id="orga1ebc92"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org321bc38" class="outline-3">
|
||||
<h3 id="org321bc38"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dca7e4" class="outline-4">
|
||||
<h4 id="org2dca7e4"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org68c3424" class="outline-4">
|
||||
<h4 id="org68c3424"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2931,10 +2931,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org411342c" class="outline-4">
|
||||
<h4 id="org411342c"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org1630413" class="outline-4">
|
||||
<h4 id="org1630413"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org5b3f8ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org250334e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3098,8 +3098,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org535e0c8" class="outline-4">
|
||||
<h4 id="org535e0c8"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org4da5a86" class="outline-4">
|
||||
<h4 id="org4da5a86"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-8-3">
|
||||
<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>));
|
||||
@ -3122,8 +3122,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc82c879" class="outline-3">
|
||||
<h3 id="orgc82c879"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org0a67076" class="outline-3">
|
||||
<h3 id="org0a67076"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3132,8 +3132,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org21e2193" class="outline-4">
|
||||
<h4 id="org21e2193"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org54b86b3" class="outline-4">
|
||||
<h4 id="org54b86b3"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3145,10 +3145,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf53f4a5" class="outline-4">
|
||||
<h4 id="orgf53f4a5"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org98140ad" class="outline-4">
|
||||
<h4 id="org98140ad"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="orge186d36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5186a5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3363,8 +3363,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84e0d5f" class="outline-4">
|
||||
<h4 id="org84e0d5f"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgf4655d4" class="outline-4">
|
||||
<h4 id="orgf4655d4"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-9-3">
|
||||
<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>));
|
||||
@ -3387,8 +3387,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0d24f1" class="outline-3">
|
||||
<h3 id="orgc0d24f1"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org37e9e75" class="outline-3">
|
||||
<h3 id="org37e9e75"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3397,8 +3397,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08d942f" class="outline-4">
|
||||
<h4 id="org08d942f"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orgf552396" class="outline-4">
|
||||
<h4 id="orgf552396"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3411,10 +3411,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e37612" class="outline-4">
|
||||
<h4 id="org7e37612"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org3aa5dac" class="outline-4">
|
||||
<h4 id="org3aa5dac"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-2">
|
||||
<table id="orgfa39f66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29d9f18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3512,10 +3512,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge83a56e" class="outline-4">
|
||||
<h4 id="orge83a56e"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgd2f1142" class="outline-4">
|
||||
<h4 id="orgd2f1142"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-3">
|
||||
<table id="org4166bae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f6aa48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3649,10 +3649,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org056908b" class="outline-4">
|
||||
<h4 id="org056908b"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org74306bb" class="outline-4">
|
||||
<h4 id="org74306bb"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-4">
|
||||
<table id="orgea3a2ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2f2927b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3770,10 +3770,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4ca6fe2" class="outline-4">
|
||||
<h4 id="org4ca6fe2"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org0da1f2f" class="outline-4">
|
||||
<h4 id="org0da1f2f"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-5">
|
||||
<table id="orgeab88d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb38d0a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3936,10 +3936,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc138114" class="outline-4">
|
||||
<h4 id="orgc138114"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orge425acb" class="outline-4">
|
||||
<h4 id="orge425acb"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-6">
|
||||
<table id="orgc28c114" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01303ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4102,8 +4102,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7f25cce" class="outline-4">
|
||||
<h4 id="org7f25cce"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-orgef6d634" class="outline-4">
|
||||
<h4 id="orgef6d634"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-10-7">
|
||||
<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>));
|
||||
@ -4123,8 +4123,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf53000a" class="outline-3">
|
||||
<h3 id="orgf53000a"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgc72a47c" class="outline-3">
|
||||
<h3 id="orgc72a47c"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4136,8 +4136,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f43fb3" class="outline-4">
|
||||
<h4 id="org6f43fb3"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org6e1e148" class="outline-4">
|
||||
<h4 id="org6e1e148"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4149,10 +4149,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec47b7a" class="outline-4">
|
||||
<h4 id="orgec47b7a"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org1fc3b6d" class="outline-4">
|
||||
<h4 id="org1fc3b6d"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org7f0dee2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga66d1d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90a939b" class="outline-4">
|
||||
<h4 id="org90a939b"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc3e9fd1" class="outline-4">
|
||||
<h4 id="orgc3e9fd1"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgef90e0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09b8d19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84bf8b2" class="outline-4">
|
||||
<h4 id="org84bf8b2"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org74f4e04" class="outline-4">
|
||||
<h4 id="org74f4e04"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4557,8 +4557,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67ca862" class="outline-3">
|
||||
<h3 id="org67ca862"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org6cd588c" class="outline-3">
|
||||
<h3 id="org6cd588c"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -4570,8 +4570,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8384bd5" class="outline-4">
|
||||
<h4 id="org8384bd5"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orgc54bfcb" class="outline-4">
|
||||
<h4 id="orgc54bfcb"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4583,10 +4583,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64cec1f" class="outline-4">
|
||||
<h4 id="org64cec1f"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-orgb0d1fc8" class="outline-4">
|
||||
<h4 id="orgb0d1fc8"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="orgda295a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71bc4f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcba9ce8" class="outline-4">
|
||||
<h4 id="orgcba9ce8"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org73076b9" class="outline-4">
|
||||
<h4 id="org73076b9"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="orgcac5ddf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbaacdd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdc32a43" class="outline-4">
|
||||
<h4 id="orgdc32a43"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org6b0db25" class="outline-4">
|
||||
<h4 id="org6b0db25"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5068,7 +5068,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0c1524c">1. Context</a>
|
||||
<li><a href="#orgd2c7ade">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc58ff3d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgda58e78">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9fc16c">2. Computation</a>
|
||||
<li><a href="#orgb8d66c5">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org75094d2">2.1. Kinetic energy</a>
|
||||
<li><a href="#orga1bfc2f">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga0ca9b2">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcd1b3ce">2.1.2. Provide</a></li>
|
||||
<li><a href="#org67c24ab">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org21f857d">2.1.4. Test</a></li>
|
||||
<li><a href="#org36f1baf">2.1.1. Get</a></li>
|
||||
<li><a href="#org4d3ee5c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4cce41f">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org26e0a10">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org154eff9">2.2. Potential energy</a>
|
||||
<li><a href="#org08d9988">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf46c623">2.2.1. Get</a></li>
|
||||
<li><a href="#org4cd064e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf7762ca">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org2f8324c">2.2.4. Test</a></li>
|
||||
<li><a href="#org123e389">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb29e726">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2e12c54">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgac6ee91">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8abf27">2.3. Local energy</a>
|
||||
<li><a href="#org85c3447">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org74ff378">2.3.1. Get</a></li>
|
||||
<li><a href="#org06c54ac">2.3.2. Provide</a></li>
|
||||
<li><a href="#org714b6db">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgdaf20e2">2.3.4. Test</a></li>
|
||||
<li><a href="#org3117dd5">2.3.1. Get</a></li>
|
||||
<li><a href="#orgee4c947">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgcfc73da">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgdbe8de1">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org851c9dd">2.4. Drift vector</a>
|
||||
<li><a href="#orgde3f7b0">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orga4d076f">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbdb03da">2.4.2. Provide</a></li>
|
||||
<li><a href="#org981002b">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf5ac919">2.4.4. Test</a></li>
|
||||
<li><a href="#orga9e66b4">2.4.1. Get</a></li>
|
||||
<li><a href="#org07303a9">2.4.2. Provide</a></li>
|
||||
<li><a href="#org477c13f">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org29d561b">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c1524c" class="outline-2">
|
||||
<h2 id="org0c1524c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd2c7ade" class="outline-2">
|
||||
<h2 id="orgd2c7ade"><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:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc58ff3d" class="outline-3">
|
||||
<h3 id="orgc58ff3d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgda58e78" class="outline-3">
|
||||
<h3 id="orgda58e78"><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> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9fc16c" class="outline-2">
|
||||
<h2 id="orgd9fc16c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb8d66c5" class="outline-2">
|
||||
<h2 id="orgb8d66c5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org75094d2" class="outline-3">
|
||||
<h3 id="org75094d2"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orga1bfc2f" class="outline-3">
|
||||
<h3 id="orga1bfc2f"><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:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0ca9b2" class="outline-4">
|
||||
<h4 id="orga0ca9b2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org36f1baf" class="outline-4">
|
||||
<h4 id="org36f1baf"><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>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd1b3ce" class="outline-4">
|
||||
<h4 id="orgcd1b3ce"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org4d3ee5c" class="outline-4">
|
||||
<h4 id="org4d3ee5c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67c24ab" class="outline-4">
|
||||
<h4 id="org67c24ab"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org4cce41f" class="outline-4">
|
||||
<h4 id="org4cce41f"><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="orgb1a0b61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce152db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21f857d" class="outline-4">
|
||||
<h4 id="org21f857d"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org26e0a10" class="outline-4">
|
||||
<h4 id="org26e0a10"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org154eff9" class="outline-3">
|
||||
<h3 id="org154eff9"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org08d9988" class="outline-3">
|
||||
<h3 id="org08d9988"><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
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf46c623" class="outline-4">
|
||||
<h4 id="orgf46c623"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org123e389" class="outline-4">
|
||||
<h4 id="org123e389"><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>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cd064e" class="outline-4">
|
||||
<h4 id="org4cd064e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb29e726" class="outline-4">
|
||||
<h4 id="orgb29e726"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7762ca" class="outline-4">
|
||||
<h4 id="orgf7762ca"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org2e12c54" class="outline-4">
|
||||
<h4 id="org2e12c54"><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="orgd17928b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd8b395" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f8324c" class="outline-4">
|
||||
<h4 id="org2f8324c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgac6ee91" class="outline-4">
|
||||
<h4 id="orgac6ee91"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge8abf27" class="outline-3">
|
||||
<h3 id="orge8abf27"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org85c3447" class="outline-3">
|
||||
<h3 id="org85c3447"><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.
|
||||
@ -968,8 +968,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org74ff378" class="outline-4">
|
||||
<h4 id="org74ff378"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3117dd5" class="outline-4">
|
||||
<h4 id="org3117dd5"><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>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06c54ac" class="outline-4">
|
||||
<h4 id="org06c54ac"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgee4c947" class="outline-4">
|
||||
<h4 id="orgee4c947"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org714b6db" class="outline-4">
|
||||
<h4 id="org714b6db"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgcfc73da" class="outline-4">
|
||||
<h4 id="orgcfc73da"><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="orga6bf8f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd639468" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdaf20e2" class="outline-4">
|
||||
<h4 id="orgdaf20e2"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgdbe8de1" class="outline-4">
|
||||
<h4 id="orgdbe8de1"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org851c9dd" class="outline-3">
|
||||
<h3 id="org851c9dd"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgde3f7b0" class="outline-3">
|
||||
<h3 id="orgde3f7b0"><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
|
||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4d076f" class="outline-4">
|
||||
<h4 id="orga4d076f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga9e66b4" class="outline-4">
|
||||
<h4 id="orga9e66b4"><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>);
|
||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdb03da" class="outline-4">
|
||||
<h4 id="orgbdb03da"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org07303a9" class="outline-4">
|
||||
<h4 id="org07303a9"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org981002b" class="outline-4">
|
||||
<h4 id="org981002b"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org477c13f" class="outline-4">
|
||||
<h4 id="org477c13f"><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="org518823e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf91b401" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5ac919" class="outline-4">
|
||||
<h4 id="orgf5ac919"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org29d561b" class="outline-4">
|
||||
<h4 id="org29d561b"><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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:22 -->
|
||||
<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>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org821e610">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgc8350e3">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7d9dad5">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgcb82e5a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9e6eb6a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3f3dcd6">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org821e610" class="outline-2">
|
||||
<h2 id="org821e610"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgcb82e5a" class="outline-2">
|
||||
<h2 id="orgcb82e5a"><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
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8350e3" class="outline-2">
|
||||
<h2 id="orgc8350e3"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org9e6eb6a" class="outline-2">
|
||||
<h2 id="org9e6eb6a"><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
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d9dad5" class="outline-2">
|
||||
<h2 id="org7d9dad5"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org3f3dcd6" class="outline-2">
|
||||
<h2 id="org3f3dcd6"><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
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:22</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:22 -->
|
||||
<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>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2dbac69">1. Context</a>
|
||||
<li><a href="#org3dc0eae">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7659515">1.1. Data structure</a></li>
|
||||
<li><a href="#org68ff950">1.2. Access functions</a></li>
|
||||
<li><a href="#org0719b81">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga4f491d">1.1. Data structure</a></li>
|
||||
<li><a href="#org1ac0e94">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcde6d0f">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf741efc">2. Computation</a>
|
||||
<li><a href="#org3683442">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6d32e12">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgbb62056">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org2b3e9bc">2.1.1. Get</a></li>
|
||||
<li><a href="#org86ce31c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgdf8e264">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgdb8ff7d">2.1.4. Test</a></li>
|
||||
<li><a href="#orgf531588">2.1.1. Get</a></li>
|
||||
<li><a href="#org358f2db">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9204fce">2.1.3. Compute</a></li>
|
||||
<li><a href="#org7191138">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dbac69" class="outline-2">
|
||||
<h2 id="org2dbac69"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3dc0eae" class="outline-2">
|
||||
<h2 id="org3dc0eae"><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:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7659515" class="outline-3">
|
||||
<h3 id="org7659515"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga4f491d" class="outline-3">
|
||||
<h3 id="orga4f491d"><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> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68ff950" class="outline-3">
|
||||
<h3 id="org68ff950"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1ac0e94" class="outline-3">
|
||||
<h3 id="org1ac0e94"><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 AOs have been provided, the following
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0719b81" class="outline-3">
|
||||
<h3 id="org0719b81"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcde6d0f" class="outline-3">
|
||||
<h3 id="orgcde6d0f"><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
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf741efc" class="outline-2">
|
||||
<h2 id="orgf741efc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3683442" class="outline-2">
|
||||
<h2 id="org3683442"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6d32e12" class="outline-3">
|
||||
<h3 id="org6d32e12"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgbb62056" class="outline-3">
|
||||
<h3 id="orgbb62056"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org2b3e9bc" class="outline-4">
|
||||
<h4 id="org2b3e9bc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf531588" class="outline-4">
|
||||
<h4 id="orgf531588"><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_mo_basis_vgl</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;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86ce31c" class="outline-4">
|
||||
<h4 id="org86ce31c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org358f2db" class="outline-4">
|
||||
<h4 id="org358f2db"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf8e264" class="outline-4">
|
||||
<h4 id="orgdf8e264"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org9204fce" class="outline-4">
|
||||
<h4 id="org9204fce"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgf83f18d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b9cb7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -628,15 +628,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdb8ff7d" class="outline-4">
|
||||
<h4 id="orgdb8ff7d"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org7191138" class="outline-4">
|
||||
<h4 id="org7191138"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:22</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org03e90f6">1. Context</a>
|
||||
<li><a href="#orgcc79924">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6243583">1.1. Data structure</a></li>
|
||||
<li><a href="#org6795897">1.2. Access functions</a></li>
|
||||
<li><a href="#org6fe0b37">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga801ca4">1.4. Test</a></li>
|
||||
<li><a href="#org278f94f">1.1. Data structure</a></li>
|
||||
<li><a href="#org3b9bade">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd0622eb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd123527">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9529278">2. Computation</a>
|
||||
<li><a href="#orgf014181">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org008c0eb">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org6d180e0">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orged81fa1">2.1.1. Get</a></li>
|
||||
<li><a href="#org379a25c">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcfd9bf7">2.1.3. Test</a></li>
|
||||
<li><a href="#org8fb2368">2.1.1. Get</a></li>
|
||||
<li><a href="#org05d3909">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb6c940e">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbbe644">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org010e210">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge560e36">2.2.1. Get</a></li>
|
||||
<li><a href="#org78336ca">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7d2a3ef">2.2.3. Test</a></li>
|
||||
<li><a href="#org8cbfbd6">2.2.1. Get</a></li>
|
||||
<li><a href="#org21a1415">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd902ddb">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga08e916">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org2a62ae4">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgcaee005">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb14ff7d">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6afd849">2.3.3. Test</a></li>
|
||||
<li><a href="#org813fc5a">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcd9858d">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd70f0e1">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03e90f6" class="outline-2">
|
||||
<h2 id="org03e90f6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcc79924" class="outline-2">
|
||||
<h2 id="orgcc79924"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6243583" class="outline-3">
|
||||
<h3 id="org6243583"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org278f94f" class="outline-3">
|
||||
<h3 id="org278f94f"><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> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6795897" class="outline-3">
|
||||
<h3 id="org6795897"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3b9bade" class="outline-3">
|
||||
<h3 id="org3b9bade"><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
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fe0b37" class="outline-3">
|
||||
<h3 id="org6fe0b37"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd0622eb" class="outline-3">
|
||||
<h3 id="orgd0622eb"><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
|
||||
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga801ca4" class="outline-3">
|
||||
<h3 id="orga801ca4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd123527" class="outline-3">
|
||||
<h3 id="orgd123527"><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;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -703,8 +703,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9529278" class="outline-2">
|
||||
<h2 id="org9529278"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf014181" class="outline-2">
|
||||
<h2 id="orgf014181"><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
|
||||
@ -717,12 +717,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org008c0eb" class="outline-3">
|
||||
<h3 id="org008c0eb"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org6d180e0" class="outline-3">
|
||||
<h3 id="org6d180e0"><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-orged81fa1" class="outline-4">
|
||||
<h4 id="orged81fa1"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8fb2368" class="outline-4">
|
||||
<h4 id="org8fb2368"><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>
|
||||
@ -734,10 +734,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org379a25c" class="outline-4">
|
||||
<h4 id="org379a25c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org05d3909" class="outline-4">
|
||||
<h4 id="org05d3909"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf67beb8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6ee9bd8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -815,8 +815,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfd9bf7" class="outline-4">
|
||||
<h4 id="orgcfd9bf7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb6c940e" class="outline-4">
|
||||
<h4 id="orgb6c940e"><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>*/
|
||||
@ -835,12 +835,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbbe644" class="outline-3">
|
||||
<h3 id="orgdbbe644"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org010e210" class="outline-3">
|
||||
<h3 id="org010e210"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orge560e36" class="outline-4">
|
||||
<h4 id="orge560e36"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8cbfbd6" class="outline-4">
|
||||
<h4 id="org8cbfbd6"><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>
|
||||
@ -852,10 +852,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78336ca" class="outline-4">
|
||||
<h4 id="org78336ca"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org21a1415" class="outline-4">
|
||||
<h4 id="org21a1415"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org977c163" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae44064" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -934,8 +934,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d2a3ef" class="outline-4">
|
||||
<h4 id="org7d2a3ef"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgd902ddb" class="outline-4">
|
||||
<h4 id="orgd902ddb"><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>*/
|
||||
@ -955,8 +955,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga08e916" class="outline-3">
|
||||
<h3 id="orga08e916"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org2a62ae4" class="outline-3">
|
||||
<h3 id="org2a62ae4"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -965,8 +965,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaee005" class="outline-4">
|
||||
<h4 id="orgcaee005"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org813fc5a" class="outline-4">
|
||||
<h4 id="org813fc5a"><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_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>);
|
||||
@ -975,10 +975,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb14ff7d" class="outline-4">
|
||||
<h4 id="orgb14ff7d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcd9858d" class="outline-4">
|
||||
<h4 id="orgcd9858d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org8d8e32e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org659b987" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6afd849" class="outline-4">
|
||||
<h4 id="org6afd849"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd70f0e1" class="outline-4">
|
||||
<h4 id="orgd70f0e1"><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">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1089,7 +1089,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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="#orgc8aae59">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1ce7845">2. Precision</a></li>
|
||||
<li><a href="#org11dbbda">3. Range</a></li>
|
||||
<li><a href="#orga1d76e0">4. Helper functions</a></li>
|
||||
<li><a href="#org7dae7db">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org44f44a5">2. Precision</a></li>
|
||||
<li><a href="#org37088e8">3. Range</a></li>
|
||||
<li><a href="#org728c079">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8aae59" class="outline-2">
|
||||
<h2 id="orgc8aae59"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org7dae7db" class="outline-2">
|
||||
<h2 id="org7dae7db"><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="org4b99a02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org633d583" 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-org1ce7845" class="outline-2">
|
||||
<h2 id="org1ce7845"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org44f44a5" class="outline-2">
|
||||
<h2 id="org44f44a5"><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-org11dbbda" class="outline-2">
|
||||
<h2 id="org11dbbda"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org37088e8" class="outline-2">
|
||||
<h2 id="org37088e8"><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-orga1d76e0" class="outline-2">
|
||||
<h2 id="orga1d76e0"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org728c079" class="outline-2">
|
||||
<h2 id="org728c079"><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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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="#org3212619">1. Context</a>
|
||||
<li><a href="#org5cf3341">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6c0b32">1.1. Data structure</a></li>
|
||||
<li><a href="#orgadb680d">1.2. Access functions</a>
|
||||
<li><a href="#org648517c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb41c4fc">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3583b3">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org261bafb">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org89adaee">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgc86dbc2">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgadecd8b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1f1d4e3">1.4. Test</a></li>
|
||||
<li><a href="#org3bf5240">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgef12a54">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3212619" class="outline-2">
|
||||
<h2 id="org3212619"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5cf3341" class="outline-2">
|
||||
<h2 id="org5cf3341"><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-orgf6c0b32" class="outline-3">
|
||||
<h3 id="orgf6c0b32"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org648517c" class="outline-3">
|
||||
<h3 id="org648517c"><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-orgadb680d" class="outline-3">
|
||||
<h3 id="orgadb680d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb41c4fc" class="outline-3">
|
||||
<h3 id="orgb41c4fc"><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-orgf3583b3" class="outline-4">
|
||||
<h4 id="orgf3583b3"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org89adaee" class="outline-4">
|
||||
<h4 id="org89adaee"><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-org261bafb" class="outline-4">
|
||||
<h4 id="org261bafb"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgc86dbc2" class="outline-4">
|
||||
<h4 id="orgc86dbc2"><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-orgadecd8b" class="outline-3">
|
||||
<h3 id="orgadecd8b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3bf5240" class="outline-3">
|
||||
<h3 id="org3bf5240"><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
|
||||
@ -616,8 +616,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1f1d4e3" class="outline-3">
|
||||
<h3 id="org1f1d4e3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgef12a54" class="outline-3">
|
||||
<h3 id="orgef12a54"><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>*/
|
||||
@ -676,7 +676,7 @@ 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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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="#orga5645c2">1. Headers</a></li>
|
||||
<li><a href="#org7204fca">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org34f3ce4">1. Headers</a></li>
|
||||
<li><a href="#orgc3ccb38">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgba42b82">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orga844157">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfef3aef">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org747133e">2.1.2. C header</a></li>
|
||||
<li><a href="#org985a6ae">2.1.3. C source</a></li>
|
||||
<li><a href="#org830abcb">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc97e9d5">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org884dfc7">2.1.2. C header</a></li>
|
||||
<li><a href="#org20b8ad7">2.1.3. C source</a></li>
|
||||
<li><a href="#org7895e54">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org725cd67">3. Woodbury 2x2</a>
|
||||
<li><a href="#org5f83e7e">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org2e90891">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgf6b40e1">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org067afb2">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc5b5431">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd14e86e">3.1.3. C source</a></li>
|
||||
<li><a href="#org731dbe5">3.1.4. Performance</a></li>
|
||||
<li><a href="#org53f76dc">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org47dc5e3">3.1.2. C header</a></li>
|
||||
<li><a href="#org77483d5">3.1.3. C source</a></li>
|
||||
<li><a href="#org97f6c22">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92282f3">4. Woodbury 3x3</a>
|
||||
<li><a href="#org861af0f">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org082f120">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org709d05f">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd642380">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org8b22956">4.1.2. C header</a></li>
|
||||
<li><a href="#org064736b">4.1.3. C source</a></li>
|
||||
<li><a href="#org57ca3de">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgab9f294">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org0db427c">4.1.2. C header</a></li>
|
||||
<li><a href="#org01945c3">4.1.3. C source</a></li>
|
||||
<li><a href="#org85ba982">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3185a0a">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org8de38d5">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1af725">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org791bb64">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org989540b">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org3927daa">5.1.2. C header</a></li>
|
||||
<li><a href="#org0258729">5.1.3. C source</a></li>
|
||||
<li><a href="#org375b2f7">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org490c948">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org8b6c047">5.1.2. C header</a></li>
|
||||
<li><a href="#org4c1f178">5.1.3. C source</a></li>
|
||||
<li><a href="#orgd635885">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge62b77b">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgf9e442d">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org90c6cc8">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org9e881e8">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc70a3db">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf7dae9a">6.1.2. C header</a></li>
|
||||
<li><a href="#org8eff6e0">6.1.3. C source</a></li>
|
||||
<li><a href="#org95d2420">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org0e5a68b">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf197884">6.1.2. C header</a></li>
|
||||
<li><a href="#org8a6502e">6.1.3. C source</a></li>
|
||||
<li><a href="#org1e5adc6">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfb2ca29">7. Helper Functions</a>
|
||||
<li><a href="#org514eaf1">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc390628">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgd33b879">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org16c6d1e">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb07fd5c">7.1.2. C header</a></li>
|
||||
<li><a href="#org66bb015">7.1.3. C source</a></li>
|
||||
<li><a href="#org2a785f8">7.1.4. Performance</a></li>
|
||||
<li><a href="#org6ab63cc">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org25bcd0c">7.1.2. C header</a></li>
|
||||
<li><a href="#org767cbd5">7.1.3. C source</a></li>
|
||||
<li><a href="#org9de0188">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f5d7e6">8. End of files</a></li>
|
||||
<li><a href="#orge6a47ae">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5645c2" class="outline-2">
|
||||
<h2 id="orga5645c2"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org34f3ce4" class="outline-2">
|
||||
<h2 id="org34f3ce4"><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-org7204fca" class="outline-2">
|
||||
<h2 id="org7204fca"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgc3ccb38" class="outline-2">
|
||||
<h2 id="orgc3ccb38"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgba42b82" class="outline-3">
|
||||
<h3 id="orgba42b82"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orga844157" class="outline-3">
|
||||
<h3 id="orga844157"><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="org6eee5a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb92eb6c" 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-orgfef3aef" class="outline-4">
|
||||
<h4 id="orgfef3aef"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc97e9d5" class="outline-4">
|
||||
<h4 id="orgc97e9d5"><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-org747133e" class="outline-4">
|
||||
<h4 id="org747133e"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org884dfc7" class="outline-4">
|
||||
<h4 id="org884dfc7"><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-org985a6ae" class="outline-4">
|
||||
<h4 id="org985a6ae"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org20b8ad7" class="outline-4">
|
||||
<h4 id="org20b8ad7"><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-org830abcb" class="outline-4">
|
||||
<h4 id="org830abcb"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7895e54" class="outline-4">
|
||||
<h4 id="org7895e54"><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-org725cd67" class="outline-2">
|
||||
<h2 id="org725cd67"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org5f83e7e" class="outline-2">
|
||||
<h2 id="org5f83e7e"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2e90891" class="outline-3">
|
||||
<h3 id="org2e90891"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgf6b40e1" class="outline-3">
|
||||
<h3 id="orgf6b40e1"><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="orga2bdba7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2c83a0" 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-org067afb2" class="outline-4">
|
||||
<h4 id="org067afb2"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org53f76dc" class="outline-4">
|
||||
<h4 id="org53f76dc"><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-orgc5b5431" class="outline-4">
|
||||
<h4 id="orgc5b5431"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org47dc5e3" class="outline-4">
|
||||
<h4 id="org47dc5e3"><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-orgd14e86e" class="outline-4">
|
||||
<h4 id="orgd14e86e"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org77483d5" class="outline-4">
|
||||
<h4 id="org77483d5"><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-org731dbe5" class="outline-4">
|
||||
<h4 id="org731dbe5"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org97f6c22" class="outline-4">
|
||||
<h4 id="org97f6c22"><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-org92282f3" class="outline-2">
|
||||
<h2 id="org92282f3"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org861af0f" class="outline-2">
|
||||
<h2 id="org861af0f"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org082f120" class="outline-3">
|
||||
<h3 id="org082f120"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org709d05f" class="outline-3">
|
||||
<h3 id="org709d05f"><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="orgf4e2557" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge26257b" 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-orgd642380" class="outline-4">
|
||||
<h4 id="orgd642380"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgab9f294" class="outline-4">
|
||||
<h4 id="orgab9f294"><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-org8b22956" class="outline-4">
|
||||
<h4 id="org8b22956"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0db427c" class="outline-4">
|
||||
<h4 id="org0db427c"><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-org064736b" class="outline-4">
|
||||
<h4 id="org064736b"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org01945c3" class="outline-4">
|
||||
<h4 id="org01945c3"><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-org57ca3de" class="outline-4">
|
||||
<h4 id="org57ca3de"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org85ba982" class="outline-4">
|
||||
<h4 id="org85ba982"><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-org3185a0a" class="outline-2">
|
||||
<h2 id="org3185a0a"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org8de38d5" class="outline-2">
|
||||
<h2 id="org8de38d5"><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-orgf1af725" class="outline-3">
|
||||
<h3 id="orgf1af725"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org791bb64" class="outline-3">
|
||||
<h3 id="org791bb64"><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="orgeefa28a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbace174" 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-org989540b" class="outline-4">
|
||||
<h4 id="org989540b"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org490c948" class="outline-4">
|
||||
<h4 id="org490c948"><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-org3927daa" class="outline-4">
|
||||
<h4 id="org3927daa"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8b6c047" class="outline-4">
|
||||
<h4 id="org8b6c047"><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-org0258729" class="outline-4">
|
||||
<h4 id="org0258729"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4c1f178" class="outline-4">
|
||||
<h4 id="org4c1f178"><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-org375b2f7" class="outline-4">
|
||||
<h4 id="org375b2f7"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgd635885" class="outline-4">
|
||||
<h4 id="orgd635885"><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-orge62b77b" class="outline-2">
|
||||
<h2 id="orge62b77b"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgf9e442d" class="outline-2">
|
||||
<h2 id="orgf9e442d"><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-org90c6cc8" class="outline-3">
|
||||
<h3 id="org90c6cc8"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org9e881e8" class="outline-3">
|
||||
<h3 id="org9e881e8"><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="org35809ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge38cf2c" 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-orgc70a3db" class="outline-4">
|
||||
<h4 id="orgc70a3db"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0e5a68b" class="outline-4">
|
||||
<h4 id="org0e5a68b"><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-orgf7dae9a" class="outline-4">
|
||||
<h4 id="orgf7dae9a"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf197884" class="outline-4">
|
||||
<h4 id="orgf197884"><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-org8eff6e0" class="outline-4">
|
||||
<h4 id="org8eff6e0"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8a6502e" class="outline-4">
|
||||
<h4 id="org8a6502e"><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-org95d2420" class="outline-4">
|
||||
<h4 id="org95d2420"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org1e5adc6" class="outline-4">
|
||||
<h4 id="org1e5adc6"><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-orgfb2ca29" class="outline-2">
|
||||
<h2 id="orgfb2ca29"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org514eaf1" class="outline-2">
|
||||
<h2 id="org514eaf1"><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-orgc390628" class="outline-3">
|
||||
<h3 id="orgc390628"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgd33b879" class="outline-3">
|
||||
<h3 id="orgd33b879"><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="orgb9e98ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdad1b85" 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-org16c6d1e" class="outline-4">
|
||||
<h4 id="org16c6d1e"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6ab63cc" class="outline-4">
|
||||
<h4 id="org6ab63cc"><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-orgb07fd5c" class="outline-4">
|
||||
<h4 id="orgb07fd5c"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org25bcd0c" class="outline-4">
|
||||
<h4 id="org25bcd0c"><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-org66bb015" class="outline-4">
|
||||
<h4 id="org66bb015"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org767cbd5" class="outline-4">
|
||||
<h4 id="org767cbd5"><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-org2a785f8" class="outline-4">
|
||||
<h4 id="org2a785f8"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9de0188" class="outline-4">
|
||||
<h4 id="org9de0188"><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-org1f5d7e6" class="outline-2">
|
||||
<h2 id="org1f5d7e6"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orge6a47ae" class="outline-2">
|
||||
<h2 id="orge6a47ae"><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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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="#org0e735fa">1. CHBrClF</a>
|
||||
<li><a href="#org3c6a431">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orga654cad">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org81c21b2">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org7e212ba">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org7db3200">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org5ae2b62">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org306c4c2">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org7869ad3">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1adf954">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbdfd830">2. N2</a>
|
||||
<li><a href="#org7d5bc63">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org34fa17a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0a35a98">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org90580a7">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgde07603">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgcbef6ba">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org04cf77a">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e735fa" class="outline-2">
|
||||
<h2 id="org0e735fa"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org3c6a431" class="outline-2">
|
||||
<h2 id="org3c6a431"><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-orga654cad" class="outline-3">
|
||||
<h3 id="orga654cad"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org5ae2b62" class="outline-3">
|
||||
<h3 id="org5ae2b62"><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-org81c21b2" class="outline-3">
|
||||
<h3 id="org81c21b2"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org306c4c2" class="outline-3">
|
||||
<h3 id="org306c4c2"><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-org7e212ba" class="outline-3">
|
||||
<h3 id="org7e212ba"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org7869ad3" class="outline-3">
|
||||
<h3 id="org7869ad3"><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-org7db3200" class="outline-3">
|
||||
<h3 id="org7db3200"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org1adf954" class="outline-3">
|
||||
<h3 id="org1adf954"><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-orgbdfd830" class="outline-2">
|
||||
<h2 id="orgbdfd830"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org7d5bc63" class="outline-2">
|
||||
<h2 id="org7d5bc63"><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-org34fa17a" class="outline-3">
|
||||
<h3 id="org34fa17a"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgde07603" class="outline-3">
|
||||
<h3 id="orgde07603"><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-org0a35a98" class="outline-3">
|
||||
<h3 id="org0a35a98"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgcbef6ba" class="outline-3">
|
||||
<h3 id="orgcbef6ba"><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-org90580a7" class="outline-3">
|
||||
<h3 id="org90580a7"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org04cf77a" class="outline-3">
|
||||
<h3 id="org04cf77a"><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: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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="#orga5ecbfd">1. Local functions</a>
|
||||
<li><a href="#org6df603d">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgca272fd">1.1. Open file</a></li>
|
||||
<li><a href="#orgf2ceec7">1.2. Electron</a></li>
|
||||
<li><a href="#orgc927371">1.3. Nucleus</a>
|
||||
<li><a href="#orgd53dfaf">1.1. Open file</a></li>
|
||||
<li><a href="#org81eba5c">1.2. Electron</a></li>
|
||||
<li><a href="#orgf300b32">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgc256ad8">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org025d4b8">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org845b6f4">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgf342daf">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc336013">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org81a1bc5">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbef3d36">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgd5747c3">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgf16db78">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgcbe6a66">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org6c25a45">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org199a07e">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgad74499">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orged1f675">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org0258402">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org667b98c">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org506df84">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgde75740">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orged984a7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orge630435">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb4d7068">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9037b84">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org14b84ec">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3c9878e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org68fe228">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga8177b1">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org8a2b42a">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orga743d2e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org44eb51e">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org32c7475">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgc1990e0">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb40704a">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgd51dfdf">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org0ddec43">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org916f5a3">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgde3364f">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43f2cc8">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgff45f8f">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org3562e61">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org0ec27f6">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org516ec54">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgddae6ef">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3403b74">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org574106d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org86be2ea">2. Read everything</a></li>
|
||||
<li><a href="#org0cea2a6">3. Test</a>
|
||||
<li><a href="#org96014a3">2. Read everything</a></li>
|
||||
<li><a href="#org25ad817">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org4e58ebf">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org11fe55b">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org3b06603">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org6ea124e">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org341d629">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org378de29">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4dd2e92">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org36b5177">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-orga5ecbfd" class="outline-2">
|
||||
<h2 id="orga5ecbfd"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org6df603d" class="outline-2">
|
||||
<h2 id="org6df603d"><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-orgca272fd" class="outline-3">
|
||||
<h3 id="orgca272fd"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgd53dfaf" class="outline-3">
|
||||
<h3 id="orgd53dfaf"><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
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2ceec7" class="outline-3">
|
||||
<h3 id="orgf2ceec7"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org81eba5c" class="outline-3">
|
||||
<h3 id="org81eba5c"><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.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc927371" class="outline-3">
|
||||
<h3 id="orgc927371"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgf300b32" class="outline-3">
|
||||
<h3 id="orgf300b32"><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.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc256ad8" class="outline-4">
|
||||
<h4 id="orgc256ad8"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgf342daf" class="outline-4">
|
||||
<h4 id="orgf342daf"><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;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org025d4b8" class="outline-4">
|
||||
<h4 id="org025d4b8"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgc336013" class="outline-4">
|
||||
<h4 id="orgc336013"><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">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org845b6f4" class="outline-4">
|
||||
<h4 id="org845b6f4"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org81a1bc5" class="outline-4">
|
||||
<h4 id="org81a1bc5"><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
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbef3d36" class="outline-3">
|
||||
<h3 id="orgbef3d36"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgd5747c3" class="outline-3">
|
||||
<h3 id="orgd5747c3"><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.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf16db78" class="outline-4">
|
||||
<h4 id="orgf16db78"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org14b84ec" class="outline-4">
|
||||
<h4 id="org14b84ec"><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
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbe6a66" class="outline-4">
|
||||
<h4 id="orgcbe6a66"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3c9878e" class="outline-4">
|
||||
<h4 id="org3c9878e"><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;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c25a45" class="outline-4">
|
||||
<h4 id="org6c25a45"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org68fe228" class="outline-4">
|
||||
<h4 id="org68fe228"><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;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org199a07e" class="outline-4">
|
||||
<h4 id="org199a07e"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orga8177b1" class="outline-4">
|
||||
<h4 id="orga8177b1"><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;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad74499" class="outline-4">
|
||||
<h4 id="orgad74499"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org8a2b42a" class="outline-4">
|
||||
<h4 id="org8a2b42a"><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">{
|
||||
@ -834,8 +834,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged1f675" class="outline-4">
|
||||
<h4 id="orged1f675"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orga743d2e" class="outline-4">
|
||||
<h4 id="orga743d2e"><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">{
|
||||
@ -920,8 +920,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0258402" class="outline-4">
|
||||
<h4 id="org0258402"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org44eb51e" class="outline-4">
|
||||
<h4 id="org44eb51e"><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">{
|
||||
@ -966,8 +966,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org667b98c" class="outline-4">
|
||||
<h4 id="org667b98c"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org32c7475" class="outline-4">
|
||||
<h4 id="org32c7475"><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">{
|
||||
@ -1051,8 +1051,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org506df84" class="outline-4">
|
||||
<h4 id="org506df84"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgc1990e0" class="outline-4">
|
||||
<h4 id="orgc1990e0"><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">{
|
||||
@ -1132,8 +1132,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde75740" class="outline-4">
|
||||
<h4 id="orgde75740"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgb40704a" class="outline-4">
|
||||
<h4 id="orgb40704a"><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">{
|
||||
@ -1178,8 +1178,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged984a7" class="outline-4">
|
||||
<h4 id="orged984a7"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgd51dfdf" class="outline-4">
|
||||
<h4 id="orgd51dfdf"><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">{
|
||||
@ -1224,8 +1224,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge630435" class="outline-4">
|
||||
<h4 id="orge630435"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org0ddec43" class="outline-4">
|
||||
<h4 id="org0ddec43"><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">{
|
||||
@ -1270,8 +1270,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4d7068" class="outline-4">
|
||||
<h4 id="orgb4d7068"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org916f5a3" class="outline-4">
|
||||
<h4 id="org916f5a3"><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">{
|
||||
@ -1316,8 +1316,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9037b84" class="outline-4">
|
||||
<h4 id="org9037b84"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgde3364f" class="outline-4">
|
||||
<h4 id="orgde3364f"><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">{
|
||||
@ -1372,8 +1372,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org43f2cc8" class="outline-3">
|
||||
<h3 id="org43f2cc8"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgff45f8f" class="outline-3">
|
||||
<h3 id="orgff45f8f"><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.
|
||||
@ -1399,8 +1399,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3562e61" class="outline-4">
|
||||
<h4 id="org3562e61"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org516ec54" class="outline-4">
|
||||
<h4 id="org516ec54"><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;
|
||||
@ -1423,8 +1423,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ec27f6" class="outline-4">
|
||||
<h4 id="org0ec27f6"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgddae6ef" class="outline-4">
|
||||
<h4 id="orgddae6ef"><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">{
|
||||
@ -1473,12 +1473,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3403b74" class="outline-3">
|
||||
<h3 id="org3403b74"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org574106d" class="outline-3">
|
||||
<h3 id="org574106d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org86be2ea" class="outline-2">
|
||||
<h2 id="org86be2ea"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org96014a3" class="outline-2">
|
||||
<h2 id="org96014a3"><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> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1559,8 +1559,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cea2a6" class="outline-2">
|
||||
<h2 id="org0cea2a6"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org25ad817" class="outline-2">
|
||||
<h2 id="org25ad817"><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
|
||||
@ -1594,8 +1594,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e58ebf" class="outline-4">
|
||||
<h4 id="org4e58ebf"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org341d629" class="outline-4">
|
||||
<h4 id="org341d629"><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>);
|
||||
@ -1613,8 +1613,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11fe55b" class="outline-4">
|
||||
<h4 id="org11fe55b"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org378de29" class="outline-4">
|
||||
<h4 id="org378de29"><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>);
|
||||
@ -1654,8 +1654,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b06603" class="outline-4">
|
||||
<h4 id="org3b06603"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org4dd2e92" class="outline-4">
|
||||
<h4 id="org4dd2e92"><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>);
|
||||
@ -1763,8 +1763,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ea124e" class="outline-4">
|
||||
<h4 id="org6ea124e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org36b5177" class="outline-4">
|
||||
<h4 id="org36b5177"><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>);
|
||||
@ -1794,7 +1794,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</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>
|
||||
<!-- 2022-02-15 Tue 15:44 -->
|
||||
<!-- 2022-02-15 Tue 23:23 -->
|
||||
<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="#org52c3cc0">1. Verificarlo probes</a>
|
||||
<li><a href="#orgb6e77b4">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8a140b">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd3090d4">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgc3da2a1">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org6b63a2c">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org6ddd2ee">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3b659b1">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgaea10ad">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org207ae43">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2d52daa">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org13421e8">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="#orgda737e3">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgf000901">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52c3cc0" class="outline-2">
|
||||
<h2 id="org52c3cc0"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgb6e77b4" class="outline-2">
|
||||
<h2 id="orgb6e77b4"><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-orgf8a140b" class="outline-3">
|
||||
<h3 id="orgf8a140b"><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-org3b659b1" class="outline-3">
|
||||
<h3 id="org3b659b1"><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: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3090d4" class="outline-3">
|
||||
<h3 id="orgd3090d4"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgaea10ad" class="outline-3">
|
||||
<h3 id="orgaea10ad"><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>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3da2a1" class="outline-3">
|
||||
<h3 id="orgc3da2a1"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org207ae43" class="outline-3">
|
||||
<h3 id="org207ae43"><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>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b63a2c" class="outline-3">
|
||||
<h3 id="org6b63a2c"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org2d52daa" class="outline-3">
|
||||
<h3 id="org2d52daa"><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>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ddd2ee" class="outline-3">
|
||||
<h3 id="org6ddd2ee"><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-org13421e8" class="outline-3">
|
||||
<h3 id="org13421e8"><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: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda737e3" class="outline-2">
|
||||
<h2 id="orgda737e3"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgf000901" class="outline-2">
|
||||
<h2 id="orgf000901"><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>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 15:44</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 23:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user