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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-01-20 Thu 11:10 -->
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<!-- 2022-01-21 Fri 07:53 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-01-20 Thu 11:10</p>
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||||
<p class="date">Created: 2022-01-21 Fri 07:53</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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<!-- 2022-01-20 Thu 11:10 -->
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||||
<!-- 2022-01-21 Fri 07:53 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org735b378">1. Installing QMCkl</a>
|
||||
<li><a href="#orgb47db35">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orga9c2639">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org7c5bec0">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org94d769f">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org859343f">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="#org5546d7b">2. Using QMCkl</a></li>
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||||
<li><a href="#org60a51fc">3. Developing in QMCkl</a>
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||||
<li><a href="#org559bf9f">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgf89a98e">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org64d13eb">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgbecffaa">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgc32fffe">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orga8c4291">3.4. Coding rules</a></li>
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||||
<li><a href="#org22fe9ca">3.5. Design of the library</a></li>
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||||
<li><a href="#orga8b1a26">3.6. Naming conventions</a></li>
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||||
<li><a href="#org9e32c3a">3.7. Application programming interface</a></li>
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<li><a href="#orgc30447e">3.8. Global state</a></li>
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||||
<li><a href="#org60920fa">3.9. Headers</a></li>
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||||
<li><a href="#org3e49e47">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org1039153">3.11. High-level functions</a></li>
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||||
<li><a href="#org4bb8769">3.12. Numerical precision</a></li>
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||||
<li><a href="#orga8c7197">3.13. Algorithms</a></li>
|
||||
<li><a href="#org4272a02">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgaaf4658">3.2. Source code editing</a></li>
|
||||
<li><a href="#org5659c33">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgf59edb9">3.4. Coding rules</a></li>
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||||
<li><a href="#org9451c3b">3.5. Design of the library</a></li>
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||||
<li><a href="#org7346589">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgcd2a636">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgc75b86c">3.8. Global state</a></li>
|
||||
<li><a href="#orgee4719c">3.9. Headers</a></li>
|
||||
<li><a href="#org74ccc5c">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org5e8b3ac">3.11. High-level functions</a></li>
|
||||
<li><a href="#org371f513">3.12. Numerical precision</a></li>
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<li><a href="#org7fddecd">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-org735b378" class="outline-2">
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||||
<h2 id="org735b378"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgb47db35" class="outline-2">
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||||
<h2 id="orgb47db35"><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-orga9c2639" class="outline-3">
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||||
<h3 id="orga9c2639"><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-org94d769f" class="outline-3">
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<h3 id="org94d769f"><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-org7c5bec0" class="outline-3">
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<h3 id="org7c5bec0"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org859343f" class="outline-3">
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||||
<h3 id="org859343f"><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-org5546d7b" class="outline-2">
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<h2 id="org5546d7b"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org559bf9f" class="outline-2">
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<h2 id="org559bf9f"><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-org60a51fc" class="outline-2">
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<h2 id="org60a51fc"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgf89a98e" class="outline-2">
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<h2 id="orgf89a98e"><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-org64d13eb" class="outline-3">
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<h3 id="org64d13eb"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org4272a02" class="outline-3">
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<h3 id="org4272a02"><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-orgbecffaa" class="outline-3">
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<h3 id="orgbecffaa"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orgaaf4658" class="outline-3">
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<h3 id="orgaaf4658"><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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<div id="outline-container-orgc32fffe" class="outline-3">
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<h3 id="orgc32fffe"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org5659c33" class="outline-3">
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<h3 id="org5659c33"><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-orga8c4291" class="outline-3">
|
||||
<h3 id="orga8c4291"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgf59edb9" class="outline-3">
|
||||
<h3 id="orgf59edb9"><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-org22fe9ca" class="outline-3">
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||||
<h3 id="org22fe9ca"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-org9451c3b" class="outline-3">
|
||||
<h3 id="org9451c3b"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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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-orga8b1a26" class="outline-3">
|
||||
<h3 id="orga8b1a26"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org7346589" class="outline-3">
|
||||
<h3 id="org7346589"><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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||||
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||||
<div id="outline-container-org9e32c3a" class="outline-3">
|
||||
<h3 id="org9e32c3a"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgcd2a636" class="outline-3">
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||||
<h3 id="orgcd2a636"><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-orgc30447e" class="outline-3">
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<h3 id="orgc30447e"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div id="outline-container-orgc75b86c" class="outline-3">
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||||
<h3 id="orgc75b86c"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<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="org7a24b06">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgecb1984">=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-org60920fa" class="outline-3">
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||||
<h3 id="org60920fa"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgee4719c" class="outline-3">
|
||||
<h3 id="orgee4719c"><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-org3e49e47" class="outline-3">
|
||||
<h3 id="org3e49e47"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org74ccc5c" class="outline-3">
|
||||
<h3 id="org74ccc5c"><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="#org7a24b06"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgecb1984"><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-org1039153" class="outline-3">
|
||||
<h3 id="org1039153"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org5e8b3ac" class="outline-3">
|
||||
<h3 id="org5e8b3ac"><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-org4bb8769" class="outline-3">
|
||||
<h3 id="org4bb8769"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org371f513" class="outline-3">
|
||||
<h3 id="org371f513"><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="#org7a24b06"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgecb1984"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8c7197" class="outline-3">
|
||||
<h3 id="orga8c7197"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org7fddecd" class="outline-3">
|
||||
<h3 id="org7fddecd"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_ao.html
150
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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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>
|
||||
@ -333,53 +333,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc22420c">1. Introduction</a></li>
|
||||
<li><a href="#org9a80ed5">2. Context</a>
|
||||
<li><a href="#org1a9246a">1. Introduction</a></li>
|
||||
<li><a href="#orge3ed600">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga2b1666">2.1. Constant data</a>
|
||||
<li><a href="#orga689450">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org1403bf2">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org07109c4">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org148f094">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org5301e1a">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org64e0b9e">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga3f3478">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb92800f">2.1.2. Access functions</a>
|
||||
<li><a href="#org55886bf">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7e18692">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org28bf7cc">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgbc868d0">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3c1de51">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc3c03d">2.2. Computed data</a>
|
||||
<li><a href="#orgfa9a1a5">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org5b4a32f">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb8f02d2">2.2.2. Access functions</a></li>
|
||||
<li><a href="#orgb390a53">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org95551d9">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org788b204">3. Radial part</a>
|
||||
<li><a href="#org4a5d803">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org54e4df5">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf6cab48">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org25e9825">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org5fc47cc">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org5a84718">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org6b15511">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f0d737">4. Polynomial part</a>
|
||||
<li><a href="#org8f5fdd8">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org86ee680">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org248640c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgcca25cf">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgf15805c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22dd37b">5. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#org1ac9cf4">5. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc22420c" class="outline-2">
|
||||
<h2 id="orgc22420c"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org1a9246a" class="outline-2">
|
||||
<h2 id="org1a9246a"><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
|
||||
@ -432,19 +432,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a80ed5" class="outline-2">
|
||||
<h2 id="org9a80ed5"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orge3ed600" class="outline-2">
|
||||
<h2 id="orge3ed600"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga2b1666" class="outline-3">
|
||||
<h3 id="orga2b1666"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orga689450" class="outline-3">
|
||||
<h3 id="orga689450"><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="org4ab23d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org10d6a7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -618,7 +618,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org44c46d4"><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="org8f68d3f"><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>,
|
||||
@ -655,7 +655,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgea5c42d"><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="orgf9e3ff1"><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>);
|
||||
|
||||
@ -693,17 +693,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1403bf2" class="outline-4">
|
||||
<h4 id="org1403bf2"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org07109c4" class="outline-4">
|
||||
<h4 id="org07109c4"><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="#org9a80ed5">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge3ed600">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org148f094" class="outline-5">
|
||||
<h5 id="org148f094"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org64e0b9e" class="outline-5">
|
||||
<h5 id="org64e0b9e"><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
|
||||
@ -827,8 +827,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5301e1a" class="outline-5">
|
||||
<h5 id="org5301e1a"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga3f3478" class="outline-5">
|
||||
<h5 id="orga3f3478"><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>
|
||||
@ -1011,17 +1011,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb92800f" class="outline-4">
|
||||
<h4 id="orgb92800f"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org55886bf" class="outline-4">
|
||||
<h4 id="org55886bf"><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="#org9a80ed5">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge3ed600">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e18692" class="outline-5">
|
||||
<h5 id="org7e18692"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgbc868d0" class="outline-5">
|
||||
<h5 id="orgbc868d0"><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>
|
||||
@ -1143,8 +1143,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28bf7cc" class="outline-5">
|
||||
<h5 id="org28bf7cc"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3c1de51" class="outline-5">
|
||||
<h5 id="org3c1de51"><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>
|
||||
@ -1328,8 +1328,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc3c03d" class="outline-3">
|
||||
<h3 id="orgfc3c03d"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgfa9a1a5" class="outline-3">
|
||||
<h3 id="orgfa9a1a5"><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:
|
||||
@ -1393,8 +1393,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5b4a32f" class="outline-4">
|
||||
<h4 id="org5b4a32f"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgb390a53" class="outline-4">
|
||||
<h4 id="orgb390a53"><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
|
||||
@ -1408,8 +1408,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8f02d2" class="outline-4">
|
||||
<h4 id="orgb8f02d2"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-org95551d9" class="outline-4">
|
||||
<h4 id="org95551d9"><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>
|
||||
@ -1422,7 +1422,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgf6cab48">3.2</a>.
|
||||
See section <a href="#org5a84718">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1435,7 +1435,7 @@ See section <a href="#orgf6cab48">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org25e9825">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org6b15511">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1449,19 +1449,19 @@ evaluated at the current coordinates. See section <a href="#org25e9825">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="#org22dd37b">5</a>.
|
||||
See section <a href="#org1ac9cf4">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org788b204" class="outline-2">
|
||||
<h2 id="org788b204"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org4a5d803" class="outline-2">
|
||||
<h2 id="org4a5d803"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org54e4df5" class="outline-3">
|
||||
<h3 id="org54e4df5"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org5fc47cc" class="outline-3">
|
||||
<h3 id="org5fc47cc"><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
|
||||
@ -1632,10 +1632,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6cab48" class="outline-3">
|
||||
<h3 id="orgf6cab48"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org5a84718" class="outline-3">
|
||||
<h3 id="org5a84718"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org198f675" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc829a6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1794,10 +1794,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25e9825" class="outline-3">
|
||||
<h3 id="org25e9825"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org6b15511" class="outline-3">
|
||||
<h3 id="org6b15511"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orga5d5ed4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd44583" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2036,8 +2036,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f0d737" class="outline-2">
|
||||
<h2 id="org0f0d737"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org8f5fdd8" class="outline-2">
|
||||
<h2 id="org8f5fdd8"><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
|
||||
@ -2057,8 +2057,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86ee680" class="outline-3">
|
||||
<h3 id="org86ee680"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgcca25cf" class="outline-3">
|
||||
<h3 id="orgcca25cf"><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>
|
||||
@ -2070,7 +2070,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org6963934" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org402ccbf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2208,8 +2208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org248640c" class="outline-3">
|
||||
<h3 id="org248640c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgf15805c" class="outline-3">
|
||||
<h3 id="orgf15805c"><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 \(\mathbf{R}_i\)
|
||||
@ -2254,7 +2254,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org8aa4e2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org009d01e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2514,10 +2514,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22dd37b" class="outline-2">
|
||||
<h2 id="org22dd37b"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org1ac9cf4" class="outline-2">
|
||||
<h2 id="org1ac9cf4"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<table id="orgeb49f2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf0d46ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2795,7 +2795,7 @@ 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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
104
qmckl_blas.html
104
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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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>
|
||||
@ -333,41 +333,41 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8faead0">1. Data types</a>
|
||||
<li><a href="#org7a8d590">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org76f018d">1.1. Vector</a></li>
|
||||
<li><a href="#orgd97b200">1.2. Matrix</a></li>
|
||||
<li><a href="#org2524913">1.3. Tensor</a></li>
|
||||
<li><a href="#orgf50984a">1.4. Reshaping</a>
|
||||
<li><a href="#org2a7f2e3">1.1. Vector</a></li>
|
||||
<li><a href="#org620d661">1.2. Matrix</a></li>
|
||||
<li><a href="#org381218f">1.3. Tensor</a></li>
|
||||
<li><a href="#org5a26792">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org3e18030">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgb86439f">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org541d08a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org483208f">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org5f5e356">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org8c251b3">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orge2c7c22">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org667d381">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org63b1d0d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orge4a33b4">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgaef1d7e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9e59138">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org165e8a5">1.5. Access macros</a></li>
|
||||
<li><a href="#org8536060">1.6. Tests</a></li>
|
||||
<li><a href="#orgd000b2d">1.5. Access macros</a></li>
|
||||
<li><a href="#orgdbbeff6">1.6. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc6a76c2">2. Matrix operations</a>
|
||||
<li><a href="#org8d07876">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgf14d402">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb248033">2.2. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgace99e2">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org45d3387">2.2. <code>qmckl_adjugate</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8faead0" class="outline-2">
|
||||
<h2 id="org8faead0"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org7a8d590" class="outline-2">
|
||||
<h2 id="org7a8d590"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org76f018d" class="outline-3">
|
||||
<h3 id="org76f018d"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org2a7f2e3" class="outline-3">
|
||||
<h3 id="org2a7f2e3"><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">
|
||||
|
||||
@ -476,8 +476,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd97b200" class="outline-3">
|
||||
<h3 id="orgd97b200"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org620d661" class="outline-3">
|
||||
<h3 id="org620d661"><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">
|
||||
|
||||
@ -597,8 +597,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2524913" class="outline-3">
|
||||
<h3 id="org2524913"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org381218f" class="outline-3">
|
||||
<h3 id="org381218f"><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">
|
||||
|
||||
@ -734,16 +734,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf50984a" class="outline-3">
|
||||
<h3 id="orgf50984a"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org5a26792" class="outline-3">
|
||||
<h3 id="org5a26792"><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-org3e18030" class="outline-4">
|
||||
<h4 id="org3e18030"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orge2c7c22" class="outline-4">
|
||||
<h4 id="orge2c7c22"><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>
|
||||
@ -779,8 +779,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb86439f" class="outline-4">
|
||||
<h4 id="orgb86439f"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org667d381" class="outline-4">
|
||||
<h4 id="org667d381"><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>
|
||||
@ -818,8 +818,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org541d08a" class="outline-4">
|
||||
<h4 id="org541d08a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org63b1d0d" class="outline-4">
|
||||
<h4 id="org63b1d0d"><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>
|
||||
@ -852,8 +852,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org483208f" class="outline-4">
|
||||
<h4 id="org483208f"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orge4a33b4" class="outline-4">
|
||||
<h4 id="orge4a33b4"><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>
|
||||
@ -891,8 +891,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f5e356" class="outline-4">
|
||||
<h4 id="org5f5e356"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgaef1d7e" class="outline-4">
|
||||
<h4 id="orgaef1d7e"><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>
|
||||
@ -929,8 +929,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c251b3" class="outline-4">
|
||||
<h4 id="org8c251b3"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org9e59138" class="outline-4">
|
||||
<h4 id="org9e59138"><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>
|
||||
@ -971,8 +971,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org165e8a5" class="outline-3">
|
||||
<h3 id="org165e8a5"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgd000b2d" class="outline-3">
|
||||
<h3 id="orgd000b2d"><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]
|
||||
@ -986,8 +986,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8536060" class="outline-3">
|
||||
<h3 id="org8536060"><span class="section-number-3">1.6</span> Tests</h3>
|
||||
<div id="outline-container-orgdbbeff6" class="outline-3">
|
||||
<h3 id="orgdbbeff6"><span class="section-number-3">1.6</span> Tests</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1025,12 +1025,12 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc6a76c2" class="outline-2">
|
||||
<h2 id="orgc6a76c2"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org8d07876" class="outline-2">
|
||||
<h2 id="org8d07876"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf14d402" class="outline-3">
|
||||
<h3 id="orgf14d402"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgace99e2" class="outline-3">
|
||||
<h3 id="orgace99e2"><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:
|
||||
@ -1042,7 +1042,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org1a08b11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org79d431b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1262,8 +1262,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb248033" class="outline-3">
|
||||
<h3 id="orgb248033"><span class="section-number-3">2.2</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org45d3387" class="outline-3">
|
||||
<h3 id="org45d3387"><span class="section-number-3">2.2</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1281,7 +1281,7 @@ 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="org35312fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c81574" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1537,7 +1537,7 @@ determinant with the inverse:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org8438c68">1. Context handling</a>
|
||||
<li><a href="#org23e5b0a">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orge533dab">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaa91a18">1.2. Creation</a></li>
|
||||
<li><a href="#orgcd812e0">1.3. Locking</a></li>
|
||||
<li><a href="#org8880429">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org58263e4">1.5. Destroy</a></li>
|
||||
<li><a href="#orge47df12">1.1. Data structure</a></li>
|
||||
<li><a href="#org3733cea">1.2. Creation</a></li>
|
||||
<li><a href="#orgeb911c0">1.3. Locking</a></li>
|
||||
<li><a href="#org1c775e6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgcfea5ee">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8438c68" class="outline-2">
|
||||
<h2 id="org8438c68"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org23e5b0a" class="outline-2">
|
||||
<h2 id="org23e5b0a"><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="orgffa103f"><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="org25939d6"><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-orge533dab" class="outline-3">
|
||||
<h3 id="orge533dab"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge47df12" class="outline-3">
|
||||
<h3 id="orge47df12"><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="#orgaa91a18">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org58263e4">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org8880429">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org3733cea">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgcfea5ee">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org1c775e6">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-orgaa91a18" class="outline-3">
|
||||
<h3 id="orgaa91a18"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org3733cea" class="outline-3">
|
||||
<h3 id="org3733cea"><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-orgcd812e0" class="outline-3">
|
||||
<h3 id="orgcd812e0"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgeb911c0" class="outline-3">
|
||||
<h3 id="orgeb911c0"><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-org8880429" class="outline-3">
|
||||
<h3 id="org8880429"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org1c775e6" class="outline-3">
|
||||
<h3 id="org1c775e6"><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-org58263e4" class="outline-3">
|
||||
<h3 id="org58263e4"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgcfea5ee" class="outline-3">
|
||||
<h3 id="orgcfea5ee"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org6804c58">1. Context</a>
|
||||
<li><a href="#org59d5f6f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org74d1480">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdd6043d">1.2. Access functions</a></li>
|
||||
<li><a href="#org4be7804">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb0eb11c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org3e8c2e5">1.5. Test</a></li>
|
||||
<li><a href="#org5ab8e55">1.1. Data structure</a></li>
|
||||
<li><a href="#org274e96b">1.2. Access functions</a></li>
|
||||
<li><a href="#org8d7a327">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgce5d2da">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgb00084e">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09c4ac6">2. Computation</a>
|
||||
<li><a href="#org8f3a3cf">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org020fd47">2.1. Determinant matrix</a>
|
||||
<li><a href="#org4274b67">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org4289a4a">2.1.1. Get</a></li>
|
||||
<li><a href="#org8e93b5b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga578f66">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc830987">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd296242">2.1.5. Test</a></li>
|
||||
<li><a href="#org26486b1">2.1.1. Get</a></li>
|
||||
<li><a href="#org68154fa">2.1.2. Provide</a></li>
|
||||
<li><a href="#org990a17c">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgff3db9b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgf7bc82d">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org90a7762">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgc5cd4a2">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org878b5c5">2.2.1. Get</a></li>
|
||||
<li><a href="#org076d2ea">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgcd8ecaf">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge86372c">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org6df3a1d">2.2.1. Get</a></li>
|
||||
<li><a href="#org9018c8b">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgaa3083b">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org4a697a6">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-org6804c58" class="outline-2">
|
||||
<h2 id="org6804c58"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org59d5f6f" class="outline-2">
|
||||
<h2 id="org59d5f6f"><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-org74d1480" class="outline-3">
|
||||
<h3 id="org74d1480"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5ab8e55" class="outline-3">
|
||||
<h3 id="org5ab8e55"><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-orgdd6043d" class="outline-3">
|
||||
<h3 id="orgdd6043d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org274e96b" class="outline-3">
|
||||
<h3 id="org274e96b"><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-org4be7804" class="outline-3">
|
||||
<h3 id="org4be7804"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8d7a327" class="outline-3">
|
||||
<h3 id="org8d7a327"><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-orgb0eb11c" class="outline-3">
|
||||
<h3 id="orgb0eb11c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgce5d2da" class="outline-3">
|
||||
<h3 id="orgce5d2da"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org3e8c2e5" class="outline-3">
|
||||
<h3 id="org3e8c2e5"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgb00084e" class="outline-3">
|
||||
<h3 id="orgb00084e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org09c4ac6" class="outline-2">
|
||||
<h2 id="org09c4ac6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8f3a3cf" class="outline-2">
|
||||
<h2 id="org8f3a3cf"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org020fd47" class="outline-3">
|
||||
<h3 id="org020fd47"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org4274b67" class="outline-3">
|
||||
<h3 id="org4274b67"><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-org4289a4a" class="outline-4">
|
||||
<h4 id="org4289a4a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org26486b1" class="outline-4">
|
||||
<h4 id="org26486b1"><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-org8e93b5b" class="outline-4">
|
||||
<h4 id="org8e93b5b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org68154fa" class="outline-4">
|
||||
<h4 id="org68154fa"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga578f66" class="outline-4">
|
||||
<h4 id="orga578f66"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org990a17c" class="outline-4">
|
||||
<h4 id="org990a17c"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd3d608a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgad2541b" 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-orgc830987" class="outline-4">
|
||||
<h4 id="orgc830987"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgff3db9b" class="outline-4">
|
||||
<h4 id="orgff3db9b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org8bc83d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85cdf3a" 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-orgd296242" class="outline-4">
|
||||
<h4 id="orgd296242"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgf7bc82d" class="outline-4">
|
||||
<h4 id="orgf7bc82d"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90a7762" class="outline-3">
|
||||
<h3 id="org90a7762"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgc5cd4a2" class="outline-3">
|
||||
<h3 id="orgc5cd4a2"><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-org878b5c5" class="outline-4">
|
||||
<h4 id="org878b5c5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6df3a1d" class="outline-4">
|
||||
<h4 id="org6df3a1d"><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-org076d2ea" class="outline-4">
|
||||
<h4 id="org076d2ea"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9018c8b" class="outline-4">
|
||||
<h4 id="org9018c8b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd8ecaf" class="outline-4">
|
||||
<h4 id="orgcd8ecaf"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgaa3083b" class="outline-4">
|
||||
<h4 id="orgaa3083b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgb767da5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org040df86" 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-orge86372c" class="outline-4">
|
||||
<h4 id="orge86372c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org4a697a6" class="outline-4">
|
||||
<h4 id="org4a697a6"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgb7439dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4dda464" 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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#orgd5813d3">1. Squared distance</a>
|
||||
<li><a href="#org3f251c8">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3b0ab0">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgda4b88c">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org99c1ea7">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgd5b2018">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b5bd19">2. Distance</a>
|
||||
<li><a href="#org9be7d4b">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org08c922f">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org67d194d">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org70a16c9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org307312b">2.1.2. C header</a></li>
|
||||
<li><a href="#org9e1514d">2.1.3. Source</a></li>
|
||||
<li><a href="#org6237e61">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc1fdbb9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4c6788f">2.1.2. C header</a></li>
|
||||
<li><a href="#orgbe75901">2.1.3. Source</a></li>
|
||||
<li><a href="#org9484c5c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org13bd115">3. Rescaled Distance</a>
|
||||
<li><a href="#orgf7e48d2">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org83a4134">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgae553c4">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org81d8738">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org751ce98">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb668efc">3.1.3. Source</a></li>
|
||||
<li><a href="#org9f7d7c7">3.1.4. Performance</a></li>
|
||||
<li><a href="#org1fdb4da">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgab9e96e">3.1.2. C header</a></li>
|
||||
<li><a href="#org610d8b8">3.1.3. Source</a></li>
|
||||
<li><a href="#org2d46d04">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6b257fa">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org70c50ba">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc93fc67">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org4842ffc">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5813d3" class="outline-2">
|
||||
<h2 id="orgd5813d3"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org3f251c8" class="outline-2">
|
||||
<h2 id="org3f251c8"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb3b0ab0" class="outline-3">
|
||||
<h3 id="orgb3b0ab0"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgda4b88c" class="outline-3">
|
||||
<h3 id="orgda4b88c"><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="orge67d229" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge6bb2e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99c1ea7" class="outline-4">
|
||||
<h4 id="org99c1ea7"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgd5b2018" class="outline-4">
|
||||
<h4 id="orgd5b2018"><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-org8b5bd19" class="outline-2">
|
||||
<h2 id="org8b5bd19"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org9be7d4b" class="outline-2">
|
||||
<h2 id="org9be7d4b"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org08c922f" class="outline-3">
|
||||
<h3 id="org08c922f"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org67d194d" class="outline-3">
|
||||
<h3 id="org67d194d"><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="org56d9328" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf1b37ea" 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-org70a16c9" class="outline-4">
|
||||
<h4 id="org70a16c9"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc1fdbb9" class="outline-4">
|
||||
<h4 id="orgc1fdbb9"><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-org307312b" class="outline-4">
|
||||
<h4 id="org307312b"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4c6788f" class="outline-4">
|
||||
<h4 id="org4c6788f"><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-org9e1514d" class="outline-4">
|
||||
<h4 id="org9e1514d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgbe75901" class="outline-4">
|
||||
<h4 id="orgbe75901"><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-org6237e61" class="outline-4">
|
||||
<h4 id="org6237e61"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9484c5c" class="outline-4">
|
||||
<h4 id="org9484c5c"><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-org13bd115" class="outline-2">
|
||||
<h2 id="org13bd115"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgf7e48d2" class="outline-2">
|
||||
<h2 id="orgf7e48d2"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org83a4134" class="outline-3">
|
||||
<h3 id="org83a4134"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgae553c4" class="outline-3">
|
||||
<h3 id="orgae553c4"><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="orgfd1db31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org074f661" 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-org81d8738" class="outline-4">
|
||||
<h4 id="org81d8738"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1fdb4da" class="outline-4">
|
||||
<h4 id="org1fdb4da"><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-org751ce98" class="outline-4">
|
||||
<h4 id="org751ce98"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgab9e96e" class="outline-4">
|
||||
<h4 id="orgab9e96e"><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-orgb668efc" class="outline-4">
|
||||
<h4 id="orgb668efc"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org610d8b8" class="outline-4">
|
||||
<h4 id="org610d8b8"><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-org9f7d7c7" class="outline-4">
|
||||
<h4 id="org9f7d7c7"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2d46d04" class="outline-4">
|
||||
<h4 id="org2d46d04"><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-org6b257fa" class="outline-2">
|
||||
<h2 id="org6b257fa"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org70c50ba" class="outline-2">
|
||||
<h2 id="org70c50ba"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc93fc67" class="outline-3">
|
||||
<h3 id="orgc93fc67"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org4842ffc" class="outline-3">
|
||||
<h3 id="org4842ffc"><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="orga637e46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce45390" 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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org3e58b46">1. Context</a>
|
||||
<li><a href="#org010367b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf27b82">1.1. Data structure</a></li>
|
||||
<li><a href="#org83a3dc6">1.2. Access functions</a>
|
||||
<li><a href="#org2bc3fd8">1.1. Data structure</a></li>
|
||||
<li><a href="#org6720aad">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org69d1233">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org57cfdad">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org35d1995">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org5653b5d">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orga585cda">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb065781">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgf667804">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgd04584b">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0955a31">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge016bca">1.4. Test</a></li>
|
||||
<li><a href="#org7b020c2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgacd0885">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62a37e2">2. Computation</a>
|
||||
<li><a href="#orgdf9ccef">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6e8aade">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orga824568">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org860f58a">2.1.1. Get</a></li>
|
||||
<li><a href="#org3dfeb9d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4169296">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb5a07ba">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd99b401">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9efb2a4">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08c893b">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org8867758">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf505f33">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd1106c7">2.2.2. Compute</a></li>
|
||||
<li><a href="#org17e10fb">2.2.3. Test</a></li>
|
||||
<li><a href="#orga6d8435">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb1e9c3b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org699c161">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1726beb">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org9d48d14">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org2e427b0">2.3.1. Get</a></li>
|
||||
<li><a href="#org54cb5ff">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6e7371b">2.3.3. Test</a></li>
|
||||
<li><a href="#orgacec971">2.3.1. Get</a></li>
|
||||
<li><a href="#orgba32e3a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2304b2e">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7861df2">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orgeeeb06b">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org658675d">2.4.1. Get</a></li>
|
||||
<li><a href="#orgcf7673e">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgba712d3">2.4.3. Test</a></li>
|
||||
<li><a href="#org4d4ede9">2.4.1. Get</a></li>
|
||||
<li><a href="#org3cb21c6">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9e5c725">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org698e6e1">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org978a219">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8d235c8">2.5.1. Get</a></li>
|
||||
<li><a href="#orgb144448">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgec2e6b3">2.5.3. Test</a></li>
|
||||
<li><a href="#org8aef480">2.5.1. Get</a></li>
|
||||
<li><a href="#org16f81ee">2.5.2. Compute</a></li>
|
||||
<li><a href="#org882c57a">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org083d21c">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org38e01fa">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgab52c71">2.6.1. Get</a></li>
|
||||
<li><a href="#org76a874d">2.6.2. Compute</a></li>
|
||||
<li><a href="#orge0205ca">2.6.3. Test</a></li>
|
||||
<li><a href="#orgb932e99">2.6.1. Get</a></li>
|
||||
<li><a href="#org9204ec4">2.6.2. Compute</a></li>
|
||||
<li><a href="#org051cd83">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94bc4fc">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org98f5c0b">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org282bcf1">2.7.1. Get</a></li>
|
||||
<li><a href="#org97b5698">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgf4e8b60">2.7.3. Test</a></li>
|
||||
<li><a href="#org551aeb9">2.7.1. Get</a></li>
|
||||
<li><a href="#orge8b4063">2.7.2. Compute</a></li>
|
||||
<li><a href="#org63b05e8">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb6c584">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgc28266a">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgffd8a87">2.8.1. Get</a></li>
|
||||
<li><a href="#orga2fa0c9">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgb7e89cc">2.8.3. Test</a></li>
|
||||
<li><a href="#orgf731341">2.8.1. Get</a></li>
|
||||
<li><a href="#orgdcc5f13">2.8.2. Compute</a></li>
|
||||
<li><a href="#org3964156">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7326c33">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org24d5d54">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e58b46" class="outline-2">
|
||||
<h2 id="org3e58b46"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org010367b" class="outline-2">
|
||||
<h2 id="org010367b"><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-orgbf27b82" class="outline-3">
|
||||
<h3 id="orgbf27b82"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2bc3fd8" class="outline-3">
|
||||
<h3 id="org2bc3fd8"><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-org83a3dc6" class="outline-3">
|
||||
<h3 id="org83a3dc6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6720aad" class="outline-3">
|
||||
<h3 id="org6720aad"><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-org69d1233" class="outline-4">
|
||||
<h4 id="org69d1233"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orga585cda" class="outline-4">
|
||||
<h4 id="orga585cda"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57cfdad" class="outline-4">
|
||||
<h4 id="org57cfdad"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgb065781" class="outline-4">
|
||||
<h4 id="orgb065781"><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-org35d1995" class="outline-4">
|
||||
<h4 id="org35d1995"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgf667804" class="outline-4">
|
||||
<h4 id="orgf667804"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5653b5d" class="outline-4">
|
||||
<h4 id="org5653b5d"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgd04584b" class="outline-4">
|
||||
<h4 id="orgd04584b"><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
|
||||
@ -783,8 +783,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0955a31" class="outline-3">
|
||||
<h3 id="org0955a31"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7b020c2" class="outline-3">
|
||||
<h3 id="org7b020c2"><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
|
||||
@ -872,8 +872,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge016bca" class="outline-3">
|
||||
<h3 id="orge016bca"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgacd0885" class="outline-3">
|
||||
<h3 id="orgacd0885"><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>*/
|
||||
@ -979,8 +979,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62a37e2" class="outline-2">
|
||||
<h2 id="org62a37e2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgdf9ccef" class="outline-2">
|
||||
<h2 id="orgdf9ccef"><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
|
||||
@ -993,12 +993,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e8aade" class="outline-3">
|
||||
<h3 id="org6e8aade"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orga824568" class="outline-3">
|
||||
<h3 id="orga824568"><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-org860f58a" class="outline-4">
|
||||
<h4 id="org860f58a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb5a07ba" class="outline-4">
|
||||
<h4 id="orgb5a07ba"><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>);
|
||||
@ -1007,10 +1007,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dfeb9d" class="outline-4">
|
||||
<h4 id="org3dfeb9d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd99b401" class="outline-4">
|
||||
<h4 id="orgd99b401"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org68ca9fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae38e4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1114,8 +1114,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4169296" class="outline-4">
|
||||
<h4 id="org4169296"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9efb2a4" class="outline-4">
|
||||
<h4 id="org9efb2a4"><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>));
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08c893b" class="outline-3">
|
||||
<h3 id="org08c893b"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org8867758" class="outline-3">
|
||||
<h3 id="org8867758"><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
|
||||
@ -1168,8 +1168,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf505f33" class="outline-4">
|
||||
<h4 id="orgf505f33"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga6d8435" class="outline-4">
|
||||
<h4 id="orga6d8435"><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>);
|
||||
@ -1178,10 +1178,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1106c7" class="outline-4">
|
||||
<h4 id="orgd1106c7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb1e9c3b" class="outline-4">
|
||||
<h4 id="orgb1e9c3b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org25dc7f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org512523a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1294,8 +1294,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17e10fb" class="outline-4">
|
||||
<h4 id="org17e10fb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org699c161" class="outline-4">
|
||||
<h4 id="org699c161"><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>));
|
||||
@ -1329,8 +1329,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1726beb" class="outline-3">
|
||||
<h3 id="org1726beb"><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-org9d48d14" class="outline-3">
|
||||
<h3 id="org9d48d14"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1342,8 +1342,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e427b0" class="outline-4">
|
||||
<h4 id="org2e427b0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgacec971" class="outline-4">
|
||||
<h4 id="orgacec971"><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>);
|
||||
@ -1352,10 +1352,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54cb5ff" class="outline-4">
|
||||
<h4 id="org54cb5ff"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgba32e3a" class="outline-4">
|
||||
<h4 id="orgba32e3a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org8336faf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2382bb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1468,8 +1468,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e7371b" class="outline-4">
|
||||
<h4 id="org6e7371b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org2304b2e" class="outline-4">
|
||||
<h4 id="org2304b2e"><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>));
|
||||
@ -1504,8 +1504,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7861df2" class="outline-3">
|
||||
<h3 id="org7861df2"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgeeeb06b" class="outline-3">
|
||||
<h3 id="orgeeeb06b"><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.
|
||||
@ -1523,8 +1523,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org658675d" class="outline-4">
|
||||
<h4 id="org658675d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org4d4ede9" class="outline-4">
|
||||
<h4 id="org4d4ede9"><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>);
|
||||
@ -1533,10 +1533,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf7673e" class="outline-4">
|
||||
<h4 id="orgcf7673e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org3cb21c6" class="outline-4">
|
||||
<h4 id="org3cb21c6"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org3875992" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87b6100" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1652,8 +1652,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba712d3" class="outline-4">
|
||||
<h4 id="orgba712d3"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org9e5c725" class="outline-4">
|
||||
<h4 id="org9e5c725"><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];
|
||||
@ -1665,12 +1665,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org698e6e1" class="outline-3">
|
||||
<h3 id="org698e6e1"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org978a219" class="outline-3">
|
||||
<h3 id="org978a219"><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-org8d235c8" class="outline-4">
|
||||
<h4 id="org8d235c8"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org8aef480" class="outline-4">
|
||||
<h4 id="org8aef480"><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>);
|
||||
@ -1679,10 +1679,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb144448" class="outline-4">
|
||||
<h4 id="orgb144448"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org16f81ee" class="outline-4">
|
||||
<h4 id="org16f81ee"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org8868ac5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89dfc3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1807,8 +1807,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec2e6b3" class="outline-4">
|
||||
<h4 id="orgec2e6b3"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org882c57a" class="outline-4">
|
||||
<h4 id="org882c57a"><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">
|
||||
@ -1856,8 +1856,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org083d21c" class="outline-3">
|
||||
<h3 id="org083d21c"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org38e01fa" class="outline-3">
|
||||
<h3 id="org38e01fa"><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
|
||||
@ -1875,8 +1875,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab52c71" class="outline-4">
|
||||
<h4 id="orgab52c71"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgb932e99" class="outline-4">
|
||||
<h4 id="orgb932e99"><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>);
|
||||
@ -1885,10 +1885,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76a874d" class="outline-4">
|
||||
<h4 id="org76a874d"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org9204ec4" class="outline-4">
|
||||
<h4 id="org9204ec4"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org8169d07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78756e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2028,8 +2028,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0205ca" class="outline-4">
|
||||
<h4 id="orge0205ca"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org051cd83" class="outline-4">
|
||||
<h4 id="org051cd83"><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">
|
||||
@ -2077,8 +2077,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94bc4fc" class="outline-3">
|
||||
<h3 id="org94bc4fc"><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-org98f5c0b" class="outline-3">
|
||||
<h3 id="org98f5c0b"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2090,8 +2090,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org282bcf1" class="outline-4">
|
||||
<h4 id="org282bcf1"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org551aeb9" class="outline-4">
|
||||
<h4 id="org551aeb9"><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>);
|
||||
@ -2100,10 +2100,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97b5698" class="outline-4">
|
||||
<h4 id="org97b5698"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orge8b4063" class="outline-4">
|
||||
<h4 id="orge8b4063"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org48b8816" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe7d0e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2244,8 +2244,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4e8b60" class="outline-4">
|
||||
<h4 id="orgf4e8b60"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org63b05e8" class="outline-4">
|
||||
<h4 id="org63b05e8"><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">
|
||||
@ -2297,8 +2297,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb6c584" class="outline-3">
|
||||
<h3 id="orgcb6c584"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgc28266a" class="outline-3">
|
||||
<h3 id="orgc28266a"><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
|
||||
@ -2316,8 +2316,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffd8a87" class="outline-4">
|
||||
<h4 id="orgffd8a87"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgf731341" class="outline-4">
|
||||
<h4 id="orgf731341"><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>);
|
||||
@ -2326,10 +2326,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2fa0c9" class="outline-4">
|
||||
<h4 id="orga2fa0c9"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdcc5f13" class="outline-4">
|
||||
<h4 id="orgdcc5f13"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgf71e7ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00ee125" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2463,8 +2463,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7e89cc" class="outline-4">
|
||||
<h4 id="orgb7e89cc"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org3964156" class="outline-4">
|
||||
<h4 id="org3964156"><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];
|
||||
@ -2477,14 +2477,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7326c33" class="outline-3">
|
||||
<h3 id="org7326c33"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org24d5d54" class="outline-3">
|
||||
<h3 id="org24d5d54"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#orgef43419">1. Decoding errors</a></li>
|
||||
<li><a href="#org35e356f">2. Data structure in context</a></li>
|
||||
<li><a href="#orgae6e1f5">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgcd7c506">4. Get the error</a></li>
|
||||
<li><a href="#org6b90e77">5. Failing</a></li>
|
||||
<li><a href="#org712b998">1. Decoding errors</a></li>
|
||||
<li><a href="#org9b8e568">2. Data structure in context</a></li>
|
||||
<li><a href="#orgcdda45a">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org13f5399">4. Get the error</a></li>
|
||||
<li><a href="#org74f9e4a">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef43419" class="outline-2">
|
||||
<h2 id="orgef43419"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org712b998" class="outline-2">
|
||||
<h2 id="org712b998"><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-org35e356f" class="outline-2">
|
||||
<h2 id="org35e356f"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org9b8e568" class="outline-2">
|
||||
<h2 id="org9b8e568"><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-orgae6e1f5" class="outline-2">
|
||||
<h2 id="orgae6e1f5"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgcdda45a" class="outline-2">
|
||||
<h2 id="orgcdda45a"><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-orgcd7c506" class="outline-2">
|
||||
<h2 id="orgcd7c506"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org13f5399" class="outline-2">
|
||||
<h2 id="org13f5399"><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-org6b90e77" class="outline-2">
|
||||
<h2 id="org6b90e77"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org74f9e4a" class="outline-2">
|
||||
<h2 id="org74f9e4a"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
1236
qmckl_jastrow.html
1236
qmckl_jastrow.html
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org7164ca4">1. Context</a>
|
||||
<li><a href="#orgbc32833">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe59b36">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf86c7ce">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93497e6">2. Computation</a>
|
||||
<li><a href="#orga8fcde1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1634a82">2.1. Kinetic energy</a>
|
||||
<li><a href="#org9dab9a2">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc15140f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcbd11f3">2.1.2. Provide</a></li>
|
||||
<li><a href="#org397d5bb">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd799b37">2.1.4. Test</a></li>
|
||||
<li><a href="#org75c4eb4">2.1.1. Get</a></li>
|
||||
<li><a href="#org8d533bc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6a4676e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgab4ad87">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20d0dfe">2.2. Potential energy</a>
|
||||
<li><a href="#org19ae34f">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org76e0299">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd788d73">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc70ff39">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgbd1590f">2.2.4. Test</a></li>
|
||||
<li><a href="#org4cdc88a">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf019aff">2.2.2. Provide</a></li>
|
||||
<li><a href="#org62cee05">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge9cd55c">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4ed336">2.3. Local energy</a>
|
||||
<li><a href="#org4d1e7c0">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5519e0">2.3.1. Get</a></li>
|
||||
<li><a href="#org13be5ee">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc3105ca">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgf0d2125">2.3.4. Test</a></li>
|
||||
<li><a href="#org046cad0">2.3.1. Get</a></li>
|
||||
<li><a href="#org24d95f6">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5e58f00">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orge62a8b8">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2bb683c">2.4. Drift vector</a>
|
||||
<li><a href="#org8a6d3f7">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orga94ddbd">2.4.1. Get</a></li>
|
||||
<li><a href="#org32da4af">2.4.2. Provide</a></li>
|
||||
<li><a href="#org168933f">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgda1d6c4">2.4.4. Test</a></li>
|
||||
<li><a href="#org1e8439a">2.4.1. Get</a></li>
|
||||
<li><a href="#orgaeabbe8">2.4.2. Provide</a></li>
|
||||
<li><a href="#org70b876d">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgb5d7d8d">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-org7164ca4" class="outline-2">
|
||||
<h2 id="org7164ca4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbc32833" class="outline-2">
|
||||
<h2 id="orgbc32833"><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-orgfe59b36" class="outline-3">
|
||||
<h3 id="orgfe59b36"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf86c7ce" class="outline-3">
|
||||
<h3 id="orgf86c7ce"><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-org93497e6" class="outline-2">
|
||||
<h2 id="org93497e6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga8fcde1" class="outline-2">
|
||||
<h2 id="orga8fcde1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1634a82" class="outline-3">
|
||||
<h3 id="org1634a82"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org9dab9a2" class="outline-3">
|
||||
<h3 id="org9dab9a2"><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-orgc15140f" class="outline-4">
|
||||
<h4 id="orgc15140f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org75c4eb4" class="outline-4">
|
||||
<h4 id="org75c4eb4"><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-orgcbd11f3" class="outline-4">
|
||||
<h4 id="orgcbd11f3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8d533bc" class="outline-4">
|
||||
<h4 id="org8d533bc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org397d5bb" class="outline-4">
|
||||
<h4 id="org397d5bb"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org6a4676e" class="outline-4">
|
||||
<h4 id="org6a4676e"><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="org0b60acb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8618610" 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-orgd799b37" class="outline-4">
|
||||
<h4 id="orgd799b37"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgab4ad87" class="outline-4">
|
||||
<h4 id="orgab4ad87"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org20d0dfe" class="outline-3">
|
||||
<h3 id="org20d0dfe"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org19ae34f" class="outline-3">
|
||||
<h3 id="org19ae34f"><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-org76e0299" class="outline-4">
|
||||
<h4 id="org76e0299"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4cdc88a" class="outline-4">
|
||||
<h4 id="org4cdc88a"><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-orgd788d73" class="outline-4">
|
||||
<h4 id="orgd788d73"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf019aff" class="outline-4">
|
||||
<h4 id="orgf019aff"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc70ff39" class="outline-4">
|
||||
<h4 id="orgc70ff39"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org62cee05" class="outline-4">
|
||||
<h4 id="org62cee05"><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="org70ea51f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge63a2e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd1590f" class="outline-4">
|
||||
<h4 id="orgbd1590f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orge9cd55c" class="outline-4">
|
||||
<h4 id="orge9cd55c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd4ed336" class="outline-3">
|
||||
<h3 id="orgd4ed336"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org4d1e7c0" class="outline-3">
|
||||
<h3 id="org4d1e7c0"><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-orgc5519e0" class="outline-4">
|
||||
<h4 id="orgc5519e0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org046cad0" class="outline-4">
|
||||
<h4 id="org046cad0"><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-org13be5ee" class="outline-4">
|
||||
<h4 id="org13be5ee"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org24d95f6" class="outline-4">
|
||||
<h4 id="org24d95f6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3105ca" class="outline-4">
|
||||
<h4 id="orgc3105ca"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org5e58f00" class="outline-4">
|
||||
<h4 id="org5e58f00"><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="org69b5e1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6eff665" 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-orgf0d2125" class="outline-4">
|
||||
<h4 id="orgf0d2125"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orge62a8b8" class="outline-4">
|
||||
<h4 id="orge62a8b8"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2bb683c" class="outline-3">
|
||||
<h3 id="org2bb683c"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org8a6d3f7" class="outline-3">
|
||||
<h3 id="org8a6d3f7"><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-orga94ddbd" class="outline-4">
|
||||
<h4 id="orga94ddbd"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org1e8439a" class="outline-4">
|
||||
<h4 id="org1e8439a"><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-org32da4af" class="outline-4">
|
||||
<h4 id="org32da4af"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaeabbe8" class="outline-4">
|
||||
<h4 id="orgaeabbe8"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org168933f" class="outline-4">
|
||||
<h4 id="org168933f"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org70b876d" class="outline-4">
|
||||
<h4 id="org70b876d"><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="org09a7095" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c73d25" 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-orgda1d6c4" class="outline-4">
|
||||
<h4 id="orgda1d6c4"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgb5d7d8d" class="outline-4">
|
||||
<h4 id="orgb5d7d8d"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org5270763">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org074dfd6">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgeb4c105">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgf2b9860">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6d3c33c">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgad1d2d6">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5270763" class="outline-2">
|
||||
<h2 id="org5270763"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgf2b9860" class="outline-2">
|
||||
<h2 id="orgf2b9860"><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-org074dfd6" class="outline-2">
|
||||
<h2 id="org074dfd6"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org6d3c33c" class="outline-2">
|
||||
<h2 id="org6d3c33c"><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-orgeb4c105" class="outline-2">
|
||||
<h2 id="orgeb4c105"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgad1d2d6" class="outline-2">
|
||||
<h2 id="orgad1d2d6"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org63ad04e">1. Context</a>
|
||||
<li><a href="#org477d06b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8774ce">1.1. Data structure</a></li>
|
||||
<li><a href="#org5016566">1.2. Access functions</a></li>
|
||||
<li><a href="#orgac03d47">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd3e5d78">1.1. Data structure</a></li>
|
||||
<li><a href="#org79512bf">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf736025">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d08001">2. Computation</a>
|
||||
<li><a href="#org0b1019e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc927117">2.1. Computation of MOs</a>
|
||||
<li><a href="#org3a17dd3">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgea0c375">2.1.1. Get</a></li>
|
||||
<li><a href="#org6a5d01f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7b4be9b">2.1.3. Compute</a></li>
|
||||
<li><a href="#org5785b54">2.1.4. Test</a></li>
|
||||
<li><a href="#org27bd7af">2.1.1. Get</a></li>
|
||||
<li><a href="#org95ea42c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgadab0b6">2.1.3. Compute</a></li>
|
||||
<li><a href="#org3633f3d">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-org63ad04e" class="outline-2">
|
||||
<h2 id="org63ad04e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org477d06b" class="outline-2">
|
||||
<h2 id="org477d06b"><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-orgf8774ce" class="outline-3">
|
||||
<h3 id="orgf8774ce"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd3e5d78" class="outline-3">
|
||||
<h3 id="orgd3e5d78"><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-org5016566" class="outline-3">
|
||||
<h3 id="org5016566"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org79512bf" class="outline-3">
|
||||
<h3 id="org79512bf"><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-orgac03d47" class="outline-3">
|
||||
<h3 id="orgac03d47"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf736025" class="outline-3">
|
||||
<h3 id="orgf736025"><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-org9d08001" class="outline-2">
|
||||
<h2 id="org9d08001"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0b1019e" class="outline-2">
|
||||
<h2 id="org0b1019e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc927117" class="outline-3">
|
||||
<h3 id="orgc927117"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org3a17dd3" class="outline-3">
|
||||
<h3 id="org3a17dd3"><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-orgea0c375" class="outline-4">
|
||||
<h4 id="orgea0c375"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org27bd7af" class="outline-4">
|
||||
<h4 id="org27bd7af"><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-org6a5d01f" class="outline-4">
|
||||
<h4 id="org6a5d01f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org95ea42c" class="outline-4">
|
||||
<h4 id="org95ea42c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b4be9b" class="outline-4">
|
||||
<h4 id="org7b4be9b"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgadab0b6" class="outline-4">
|
||||
<h4 id="orgadab0b6"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org7b086e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5be9ec8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -667,15 +667,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5785b54" class="outline-4">
|
||||
<h4 id="org5785b54"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org3633f3d" class="outline-4">
|
||||
<h4 id="org3633f3d"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org56408c4">1. Context</a>
|
||||
<li><a href="#org7b68581">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org885a95f">1.1. Data structure</a></li>
|
||||
<li><a href="#org1bbb89a">1.2. Access functions</a></li>
|
||||
<li><a href="#org519fc06">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbae6753">1.4. Test</a></li>
|
||||
<li><a href="#orgdc46c60">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaf3b3af">1.2. Access functions</a></li>
|
||||
<li><a href="#org6976ad8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge5f0756">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7322ba7">2. Computation</a>
|
||||
<li><a href="#org35c496a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgeedd28d">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orge836ed8">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgecfbaa7">2.1.1. Get</a></li>
|
||||
<li><a href="#org27d9ed1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org72bf782">2.1.3. Test</a></li>
|
||||
<li><a href="#org03a0380">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb8f0825">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0a8fd60">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2652e95">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgcf7790e">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4eadc75">2.2.1. Get</a></li>
|
||||
<li><a href="#org4a54052">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5c2bc8c">2.2.3. Test</a></li>
|
||||
<li><a href="#org30f8d62">2.2.1. Get</a></li>
|
||||
<li><a href="#org3a448f1">2.2.2. Compute</a></li>
|
||||
<li><a href="#org52c3ca4">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org880fdb2">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgd91e249">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org79207db">2.3.1. Get</a></li>
|
||||
<li><a href="#org0454d7f">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb6b49b0">2.3.3. Test</a></li>
|
||||
<li><a href="#orgc009cbf">2.3.1. Get</a></li>
|
||||
<li><a href="#org4ad06b1">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4361851">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-org56408c4" class="outline-2">
|
||||
<h2 id="org56408c4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7b68581" class="outline-2">
|
||||
<h2 id="org7b68581"><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-org885a95f" class="outline-3">
|
||||
<h3 id="org885a95f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdc46c60" class="outline-3">
|
||||
<h3 id="orgdc46c60"><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-org1bbb89a" class="outline-3">
|
||||
<h3 id="org1bbb89a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgaf3b3af" class="outline-3">
|
||||
<h3 id="orgaf3b3af"><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-org519fc06" class="outline-3">
|
||||
<h3 id="org519fc06"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6976ad8" class="outline-3">
|
||||
<h3 id="org6976ad8"><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
|
||||
@ -596,8 +596,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbae6753" class="outline-3">
|
||||
<h3 id="orgbae6753"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orge5f0756" class="outline-3">
|
||||
<h3 id="orge5f0756"><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;
|
||||
@ -681,8 +681,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7322ba7" class="outline-2">
|
||||
<h2 id="org7322ba7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org35c496a" class="outline-2">
|
||||
<h2 id="org35c496a"><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
|
||||
@ -695,12 +695,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeedd28d" class="outline-3">
|
||||
<h3 id="orgeedd28d"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orge836ed8" class="outline-3">
|
||||
<h3 id="orge836ed8"><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-orgecfbaa7" class="outline-4">
|
||||
<h4 id="orgecfbaa7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org03a0380" class="outline-4">
|
||||
<h4 id="org03a0380"><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_nucleus_nn_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>);
|
||||
@ -709,10 +709,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27d9ed1" class="outline-4">
|
||||
<h4 id="org27d9ed1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb8f0825" class="outline-4">
|
||||
<h4 id="orgb8f0825"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf994c6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0513927" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -790,8 +790,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72bf782" class="outline-4">
|
||||
<h4 id="org72bf782"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0a8fd60" class="outline-4">
|
||||
<h4 id="org0a8fd60"><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>*/
|
||||
@ -810,12 +810,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2652e95" class="outline-3">
|
||||
<h3 id="org2652e95"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgcf7790e" class="outline-3">
|
||||
<h3 id="orgcf7790e"><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-org4eadc75" class="outline-4">
|
||||
<h4 id="org4eadc75"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org30f8d62" class="outline-4">
|
||||
<h4 id="org30f8d62"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_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>);
|
||||
@ -824,10 +824,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a54052" class="outline-4">
|
||||
<h4 id="org4a54052"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org3a448f1" class="outline-4">
|
||||
<h4 id="org3a448f1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org5ba7093" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca822d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c2bc8c" class="outline-4">
|
||||
<h4 id="org5c2bc8c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org52c3ca4" class="outline-4">
|
||||
<h4 id="org52c3ca4"><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>*/
|
||||
@ -927,8 +927,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org880fdb2" class="outline-3">
|
||||
<h3 id="org880fdb2"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgd91e249" class="outline-3">
|
||||
<h3 id="orgd91e249"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -937,8 +937,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79207db" class="outline-4">
|
||||
<h4 id="org79207db"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc009cbf" class="outline-4">
|
||||
<h4 id="orgc009cbf"><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: #a0522d;">energy</span>);
|
||||
@ -947,10 +947,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0454d7f" class="outline-4">
|
||||
<h4 id="org0454d7f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org4ad06b1" class="outline-4">
|
||||
<h4 id="org4ad06b1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org3228bfa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf44abef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1040,8 +1040,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6b49b0" class="outline-4">
|
||||
<h4 id="orgb6b49b0"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4361851" class="outline-4">
|
||||
<h4 id="org4361851"><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>*/
|
||||
@ -1061,7 +1061,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org7724916">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org38ddee0">2. Precision</a></li>
|
||||
<li><a href="#org7134b7b">3. Range</a></li>
|
||||
<li><a href="#org91af303">4. Helper functions</a></li>
|
||||
<li><a href="#orge54a132">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org6e376bc">2. Precision</a></li>
|
||||
<li><a href="#org525114f">3. Range</a></li>
|
||||
<li><a href="#orge1ce0e7">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7724916" class="outline-2">
|
||||
<h2 id="org7724916"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orge54a132" class="outline-2">
|
||||
<h2 id="orge54a132"><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="org76c62d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org34b00f0" 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-org38ddee0" class="outline-2">
|
||||
<h2 id="org38ddee0"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org6e376bc" class="outline-2">
|
||||
<h2 id="org6e376bc"><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-org7134b7b" class="outline-2">
|
||||
<h2 id="org7134b7b"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org525114f" class="outline-2">
|
||||
<h2 id="org525114f"><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-org91af303" class="outline-2">
|
||||
<h2 id="org91af303"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orge1ce0e7" class="outline-2">
|
||||
<h2 id="orge1ce0e7"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -311,25 +311,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org34fe8a3">1. Context</a>
|
||||
<li><a href="#org427bbc9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org475345b">1.1. Data structure</a></li>
|
||||
<li><a href="#orga0621fe">1.2. Access functions</a>
|
||||
<li><a href="#orgec13eb2">1.1. Data structure</a></li>
|
||||
<li><a href="#org3c1fa96">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf986bfa">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgfc8765c">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgdd67aab">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd5db36f">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org23d5f47">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7a59484">1.4. Test</a></li>
|
||||
<li><a href="#org06dbc7d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org64379bd">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34fe8a3" class="outline-2">
|
||||
<h2 id="org34fe8a3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org427bbc9" class="outline-2">
|
||||
<h2 id="org427bbc9"><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:
|
||||
@ -416,8 +416,8 @@ We consider that 'transposed' and 'normal' storage follows the convention:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org475345b" class="outline-3">
|
||||
<h3 id="org475345b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgec13eb2" class="outline-3">
|
||||
<h3 id="orgec13eb2"><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> {
|
||||
@ -463,8 +463,8 @@ We consider that 'transposed' and 'normal' storage follows the convention:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0621fe" class="outline-3">
|
||||
<h3 id="orga0621fe"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3c1fa96" class="outline-3">
|
||||
<h3 id="org3c1fa96"><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
|
||||
@ -475,8 +475,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf986bfa" class="outline-4">
|
||||
<h4 id="orgf986bfa"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgdd67aab" class="outline-4">
|
||||
<h4 id="orgdd67aab"><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.
|
||||
@ -498,8 +498,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc8765c" class="outline-4">
|
||||
<h4 id="orgfc8765c"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgd5db36f" class="outline-4">
|
||||
<h4 id="orgd5db36f"><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).
|
||||
@ -551,8 +551,8 @@ The pointers are assumed to point on a memory block of size
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23d5f47" class="outline-3">
|
||||
<h3 id="org23d5f47"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org06dbc7d" class="outline-3">
|
||||
<h3 id="org06dbc7d"><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
|
||||
@ -769,8 +769,8 @@ Copy a sequence of (x,y,z) into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a59484" class="outline-3">
|
||||
<h3 id="org7a59484"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org64379bd" class="outline-3">
|
||||
<h3 id="org64379bd"><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>*/
|
||||
@ -818,7 +818,7 @@ rc = qmckl_get_point (context, coord2, (point_num*3));
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org199826b">1. Headers</a></li>
|
||||
<li><a href="#orgd74632c">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org61ec25b">1. Headers</a></li>
|
||||
<li><a href="#orga011c0e">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org2f743ee">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org0e45265">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org694da01">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3bfa5bc">2.1.2. C header</a></li>
|
||||
<li><a href="#org1d838ad">2.1.3. C source</a></li>
|
||||
<li><a href="#org357a3a6">2.1.4. Performance</a></li>
|
||||
<li><a href="#org3fb74b4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcaf53d9">2.1.2. C header</a></li>
|
||||
<li><a href="#org222f629">2.1.3. C source</a></li>
|
||||
<li><a href="#org21e3cb5">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f4a0e7">3. Woodbury 2x2</a>
|
||||
<li><a href="#org7fe4efd">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8da4a4">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org4d5320c">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org57b326e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org441d189">3.1.2. C header</a></li>
|
||||
<li><a href="#org51d1603">3.1.3. C source</a></li>
|
||||
<li><a href="#org43b9e2b">3.1.4. Performance</a></li>
|
||||
<li><a href="#org7e4adef">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org550909d">3.1.2. C header</a></li>
|
||||
<li><a href="#orgcf7a838">3.1.3. C source</a></li>
|
||||
<li><a href="#orgc7fe4e3">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org33e3524">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgd2e7bcc">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgc00b10d">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org23c0427">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org951278d">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org6981851">4.1.2. C header</a></li>
|
||||
<li><a href="#orgf30d211">4.1.3. C source</a></li>
|
||||
<li><a href="#org833efec">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org28a9de3">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org7e1eac9">4.1.2. C header</a></li>
|
||||
<li><a href="#org5b0fede">4.1.3. C source</a></li>
|
||||
<li><a href="#org75602bd">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80c69c6">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org4e18230">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc26bae">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org1df082c">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf0561ad">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org67e1be1">5.1.2. C header</a></li>
|
||||
<li><a href="#org25aa20d">5.1.3. C source</a></li>
|
||||
<li><a href="#orge5484eb">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org16a64b1">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org2d1026f">5.1.2. C header</a></li>
|
||||
<li><a href="#org10e47f1">5.1.3. C source</a></li>
|
||||
<li><a href="#orgde2e7bf">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org601d5e6">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgb426df3">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org75791cf">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgfcaec54">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge89c8f9">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf1d2fbd">6.1.2. C header</a></li>
|
||||
<li><a href="#org9e917bf">6.1.3. C source</a></li>
|
||||
<li><a href="#orgaaa20c0">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org8c559ea">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb97ddf0">6.1.2. C header</a></li>
|
||||
<li><a href="#org2034619">6.1.3. C source</a></li>
|
||||
<li><a href="#orga030270">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org219b5f0">7. Helper Functions</a>
|
||||
<li><a href="#org6681df4">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfddd5c9">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org3624a58">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8f9ecd7">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org9303382">7.1.2. C header</a></li>
|
||||
<li><a href="#orgf428bec">7.1.3. C source</a></li>
|
||||
<li><a href="#org57f0f3e">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgf521ebe">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf13d1e7">7.1.2. C header</a></li>
|
||||
<li><a href="#org8c8219a">7.1.3. C source</a></li>
|
||||
<li><a href="#org042e638">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3689a43">8. End of files</a></li>
|
||||
<li><a href="#org5543f20">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org199826b" class="outline-2">
|
||||
<h2 id="org199826b"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org61ec25b" class="outline-2">
|
||||
<h2 id="org61ec25b"><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-orgd74632c" class="outline-2">
|
||||
<h2 id="orgd74632c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orga011c0e" class="outline-2">
|
||||
<h2 id="orga011c0e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2f743ee" class="outline-3">
|
||||
<h3 id="org2f743ee"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org0e45265" class="outline-3">
|
||||
<h3 id="org0e45265"><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="org8cf12ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb451672" 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-org694da01" class="outline-4">
|
||||
<h4 id="org694da01"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3fb74b4" class="outline-4">
|
||||
<h4 id="org3fb74b4"><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-org3bfa5bc" class="outline-4">
|
||||
<h4 id="org3bfa5bc"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgcaf53d9" class="outline-4">
|
||||
<h4 id="orgcaf53d9"><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-org1d838ad" class="outline-4">
|
||||
<h4 id="org1d838ad"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org222f629" class="outline-4">
|
||||
<h4 id="org222f629"><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-org357a3a6" class="outline-4">
|
||||
<h4 id="org357a3a6"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org21e3cb5" class="outline-4">
|
||||
<h4 id="org21e3cb5"><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-org0f4a0e7" class="outline-2">
|
||||
<h2 id="org0f4a0e7"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org7fe4efd" class="outline-2">
|
||||
<h2 id="org7fe4efd"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf8da4a4" class="outline-3">
|
||||
<h3 id="orgf8da4a4"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org4d5320c" class="outline-3">
|
||||
<h3 id="org4d5320c"><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="orgdcd9db5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org605603e" 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-org57b326e" class="outline-4">
|
||||
<h4 id="org57b326e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7e4adef" class="outline-4">
|
||||
<h4 id="org7e4adef"><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-org441d189" class="outline-4">
|
||||
<h4 id="org441d189"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org550909d" class="outline-4">
|
||||
<h4 id="org550909d"><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-org51d1603" class="outline-4">
|
||||
<h4 id="org51d1603"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgcf7a838" class="outline-4">
|
||||
<h4 id="orgcf7a838"><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-org43b9e2b" class="outline-4">
|
||||
<h4 id="org43b9e2b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc7fe4e3" class="outline-4">
|
||||
<h4 id="orgc7fe4e3"><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-org33e3524" class="outline-2">
|
||||
<h2 id="org33e3524"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgd2e7bcc" class="outline-2">
|
||||
<h2 id="orgd2e7bcc"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc00b10d" class="outline-3">
|
||||
<h3 id="orgc00b10d"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org23c0427" class="outline-3">
|
||||
<h3 id="org23c0427"><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="org2e9303a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7de071e" 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-org951278d" class="outline-4">
|
||||
<h4 id="org951278d"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org28a9de3" class="outline-4">
|
||||
<h4 id="org28a9de3"><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-org6981851" class="outline-4">
|
||||
<h4 id="org6981851"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7e1eac9" class="outline-4">
|
||||
<h4 id="org7e1eac9"><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-orgf30d211" class="outline-4">
|
||||
<h4 id="orgf30d211"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5b0fede" class="outline-4">
|
||||
<h4 id="org5b0fede"><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-org833efec" class="outline-4">
|
||||
<h4 id="org833efec"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org75602bd" class="outline-4">
|
||||
<h4 id="org75602bd"><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-org80c69c6" class="outline-2">
|
||||
<h2 id="org80c69c6"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org4e18230" class="outline-2">
|
||||
<h2 id="org4e18230"><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-orgcc26bae" class="outline-3">
|
||||
<h3 id="orgcc26bae"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org1df082c" class="outline-3">
|
||||
<h3 id="org1df082c"><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="orgb08e9b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga700b4e" 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-orgf0561ad" class="outline-4">
|
||||
<h4 id="orgf0561ad"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org16a64b1" class="outline-4">
|
||||
<h4 id="org16a64b1"><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-org67e1be1" class="outline-4">
|
||||
<h4 id="org67e1be1"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2d1026f" class="outline-4">
|
||||
<h4 id="org2d1026f"><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-org25aa20d" class="outline-4">
|
||||
<h4 id="org25aa20d"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org10e47f1" class="outline-4">
|
||||
<h4 id="org10e47f1"><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-orge5484eb" class="outline-4">
|
||||
<h4 id="orge5484eb"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgde2e7bf" class="outline-4">
|
||||
<h4 id="orgde2e7bf"><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-org601d5e6" class="outline-2">
|
||||
<h2 id="org601d5e6"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgb426df3" class="outline-2">
|
||||
<h2 id="orgb426df3"><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-org75791cf" class="outline-3">
|
||||
<h3 id="org75791cf"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgfcaec54" class="outline-3">
|
||||
<h3 id="orgfcaec54"><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="orgcfec53b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4d47b9f" 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-orge89c8f9" class="outline-4">
|
||||
<h4 id="orge89c8f9"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8c559ea" class="outline-4">
|
||||
<h4 id="org8c559ea"><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-orgf1d2fbd" class="outline-4">
|
||||
<h4 id="orgf1d2fbd"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb97ddf0" class="outline-4">
|
||||
<h4 id="orgb97ddf0"><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-org9e917bf" class="outline-4">
|
||||
<h4 id="org9e917bf"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2034619" class="outline-4">
|
||||
<h4 id="org2034619"><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-orgaaa20c0" class="outline-4">
|
||||
<h4 id="orgaaa20c0"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orga030270" class="outline-4">
|
||||
<h4 id="orga030270"><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-org219b5f0" class="outline-2">
|
||||
<h2 id="org219b5f0"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org6681df4" class="outline-2">
|
||||
<h2 id="org6681df4"><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-orgfddd5c9" class="outline-3">
|
||||
<h3 id="orgfddd5c9"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org3624a58" class="outline-3">
|
||||
<h3 id="org3624a58"><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="org484acda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org69b0d35" 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-org8f9ecd7" class="outline-4">
|
||||
<h4 id="org8f9ecd7"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf521ebe" class="outline-4">
|
||||
<h4 id="orgf521ebe"><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-org9303382" class="outline-4">
|
||||
<h4 id="org9303382"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf13d1e7" class="outline-4">
|
||||
<h4 id="orgf13d1e7"><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-orgf428bec" class="outline-4">
|
||||
<h4 id="orgf428bec"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8c8219a" class="outline-4">
|
||||
<h4 id="org8c8219a"><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-org57f0f3e" class="outline-4">
|
||||
<h4 id="org57f0f3e"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org042e638" class="outline-4">
|
||||
<h4 id="org042e638"><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-org3689a43" class="outline-2">
|
||||
<h2 id="org3689a43"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org5543f20" class="outline-2">
|
||||
<h2 id="org5543f20"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org25cbbdb">1. CHBrClF</a>
|
||||
<li><a href="#org1ded2a5">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6ad9bc">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb40488f">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orge0260bd">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org23f0750">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org4e01f71">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3619862">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org38fcdde">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org121ad59">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0862107">2. N2</a>
|
||||
<li><a href="#org4fe53a6">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org3bbff4e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgea3af79">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org72be7f4">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org71f97f3">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5b654b6">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org8e11ec3">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25cbbdb" class="outline-2">
|
||||
<h2 id="org25cbbdb"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org1ded2a5" class="outline-2">
|
||||
<h2 id="org1ded2a5"><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-orgc6ad9bc" class="outline-3">
|
||||
<h3 id="orgc6ad9bc"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org4e01f71" class="outline-3">
|
||||
<h3 id="org4e01f71"><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-orgb40488f" class="outline-3">
|
||||
<h3 id="orgb40488f"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org3619862" class="outline-3">
|
||||
<h3 id="org3619862"><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-orge0260bd" class="outline-3">
|
||||
<h3 id="orge0260bd"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org38fcdde" class="outline-3">
|
||||
<h3 id="org38fcdde"><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-org23f0750" class="outline-3">
|
||||
<h3 id="org23f0750"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org121ad59" class="outline-3">
|
||||
<h3 id="org121ad59"><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-org0862107" class="outline-2">
|
||||
<h2 id="org0862107"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org4fe53a6" class="outline-2">
|
||||
<h2 id="org4fe53a6"><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-org3bbff4e" class="outline-3">
|
||||
<h3 id="org3bbff4e"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org71f97f3" class="outline-3">
|
||||
<h3 id="org71f97f3"><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-orgea3af79" class="outline-3">
|
||||
<h3 id="orgea3af79"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org5b654b6" class="outline-3">
|
||||
<h3 id="org5b654b6"><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-org72be7f4" class="outline-3">
|
||||
<h3 id="org72be7f4"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org8e11ec3" class="outline-3">
|
||||
<h3 id="org8e11ec3"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org2f5fd43">1. Local functions</a>
|
||||
<li><a href="#org2493f3d">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4be560d">1.1. Open file</a></li>
|
||||
<li><a href="#org5e07c80">1.2. Electron</a></li>
|
||||
<li><a href="#orgbdc4da9">1.3. Nucleus</a>
|
||||
<li><a href="#org78d3354">1.1. Open file</a></li>
|
||||
<li><a href="#orgf136ced">1.2. Electron</a></li>
|
||||
<li><a href="#org0f55550">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgd17f33e">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orga07e91f">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgccae1b3">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org1789ee5">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org6cb3415">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org72bdc97">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org092fdf3">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgcc7bfc3">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6f7f99">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga7773eb">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org895c905">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9b35950">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org5230850">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org992402e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgc50f258">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga13472c">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org1959fd3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5601c4c">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org0420af2">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb08400b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org2ade145">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org48afdb5">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org38aed6b">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org1bc79f1">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org2b19c0e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org48c9d4b">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org8a94a10">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8e4da29">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5ea5670">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgb3136e2">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgc379a8b">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5d23b29">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgab23f7b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org3960b49">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgabd7f17">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb2386eb">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9d6faa">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org549b614">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgd385c32">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgcb40bb2">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org40f956e">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge213045">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org927bbf1">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org903729d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge789678">2. Read everything</a></li>
|
||||
<li><a href="#org6c189c0">3. Test</a>
|
||||
<li><a href="#orgfc297fd">2. Read everything</a></li>
|
||||
<li><a href="#org3f1f471">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org642f6ef">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgace6120">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf664817">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgd7a0270">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org5e2ef9f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org3d6f0b4">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgfc97c34">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3bdb0b4">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-org2f5fd43" class="outline-2">
|
||||
<h2 id="org2f5fd43"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org2493f3d" class="outline-2">
|
||||
<h2 id="org2493f3d"><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-org4be560d" class="outline-3">
|
||||
<h3 id="org4be560d"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org78d3354" class="outline-3">
|
||||
<h3 id="org78d3354"><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-org5e07c80" class="outline-3">
|
||||
<h3 id="org5e07c80"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgf136ced" class="outline-3">
|
||||
<h3 id="orgf136ced"><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-orgbdc4da9" class="outline-3">
|
||||
<h3 id="orgbdc4da9"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org0f55550" class="outline-3">
|
||||
<h3 id="org0f55550"><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-orgd17f33e" class="outline-4">
|
||||
<h4 id="orgd17f33e"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org1789ee5" class="outline-4">
|
||||
<h4 id="org1789ee5"><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-orga07e91f" class="outline-4">
|
||||
<h4 id="orga07e91f"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org6cb3415" class="outline-4">
|
||||
<h4 id="org6cb3415"><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">{
|
||||
@ -562,8 +562,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccae1b3" class="outline-4">
|
||||
<h4 id="orgccae1b3"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org72bdc97" class="outline-4">
|
||||
<h4 id="org72bdc97"><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
|
||||
@ -619,8 +619,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org092fdf3" class="outline-3">
|
||||
<h3 id="org092fdf3"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgcc7bfc3" class="outline-3">
|
||||
<h3 id="orgcc7bfc3"><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.
|
||||
@ -646,8 +646,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6f7f99" class="outline-4">
|
||||
<h4 id="orgd6f7f99"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org38aed6b" class="outline-4">
|
||||
<h4 id="org38aed6b"><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
|
||||
@ -678,8 +678,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7773eb" class="outline-4">
|
||||
<h4 id="orga7773eb"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org1bc79f1" class="outline-4">
|
||||
<h4 id="org1bc79f1"><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;
|
||||
@ -703,8 +703,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org895c905" class="outline-4">
|
||||
<h4 id="org895c905"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org2b19c0e" class="outline-4">
|
||||
<h4 id="org2b19c0e"><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;
|
||||
@ -728,8 +728,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b35950" class="outline-4">
|
||||
<h4 id="org9b35950"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org48c9d4b" class="outline-4">
|
||||
<h4 id="org48c9d4b"><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;
|
||||
@ -753,8 +753,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5230850" class="outline-4">
|
||||
<h4 id="org5230850"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org8a94a10" class="outline-4">
|
||||
<h4 id="org8a94a10"><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">{
|
||||
@ -836,8 +836,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org992402e" class="outline-4">
|
||||
<h4 id="org992402e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org8e4da29" class="outline-4">
|
||||
<h4 id="org8e4da29"><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">{
|
||||
@ -922,8 +922,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc50f258" class="outline-4">
|
||||
<h4 id="orgc50f258"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org5ea5670" class="outline-4">
|
||||
<h4 id="org5ea5670"><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">{
|
||||
@ -968,8 +968,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga13472c" class="outline-4">
|
||||
<h4 id="orga13472c"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgb3136e2" class="outline-4">
|
||||
<h4 id="orgb3136e2"><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">{
|
||||
@ -1053,8 +1053,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1959fd3" class="outline-4">
|
||||
<h4 id="org1959fd3"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgc379a8b" class="outline-4">
|
||||
<h4 id="orgc379a8b"><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">{
|
||||
@ -1134,8 +1134,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5601c4c" class="outline-4">
|
||||
<h4 id="org5601c4c"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org5d23b29" class="outline-4">
|
||||
<h4 id="org5d23b29"><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">{
|
||||
@ -1180,8 +1180,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0420af2" class="outline-4">
|
||||
<h4 id="org0420af2"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgab23f7b" class="outline-4">
|
||||
<h4 id="orgab23f7b"><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">{
|
||||
@ -1226,8 +1226,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb08400b" class="outline-4">
|
||||
<h4 id="orgb08400b"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org3960b49" class="outline-4">
|
||||
<h4 id="org3960b49"><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">{
|
||||
@ -1272,8 +1272,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ade145" class="outline-4">
|
||||
<h4 id="org2ade145"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgabd7f17" class="outline-4">
|
||||
<h4 id="orgabd7f17"><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">{
|
||||
@ -1318,8 +1318,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48afdb5" class="outline-4">
|
||||
<h4 id="org48afdb5"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgb2386eb" class="outline-4">
|
||||
<h4 id="orgb2386eb"><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">{
|
||||
@ -1374,8 +1374,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb9d6faa" class="outline-3">
|
||||
<h3 id="orgb9d6faa"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org549b614" class="outline-3">
|
||||
<h3 id="org549b614"><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.
|
||||
@ -1401,8 +1401,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd385c32" class="outline-4">
|
||||
<h4 id="orgd385c32"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org40f956e" class="outline-4">
|
||||
<h4 id="org40f956e"><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;
|
||||
@ -1425,8 +1425,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb40bb2" class="outline-4">
|
||||
<h4 id="orgcb40bb2"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orge213045" class="outline-4">
|
||||
<h4 id="orge213045"><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">{
|
||||
@ -1475,12 +1475,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org927bbf1" class="outline-3">
|
||||
<h3 id="org927bbf1"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org903729d" class="outline-3">
|
||||
<h3 id="org903729d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge789678" class="outline-2">
|
||||
<h2 id="orge789678"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgfc297fd" class="outline-2">
|
||||
<h2 id="orgfc297fd"><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>);
|
||||
@ -1561,8 +1561,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c189c0" class="outline-2">
|
||||
<h2 id="org6c189c0"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org3f1f471" class="outline-2">
|
||||
<h2 id="org3f1f471"><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
|
||||
@ -1596,8 +1596,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org642f6ef" class="outline-4">
|
||||
<h4 id="org642f6ef"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org5e2ef9f" class="outline-4">
|
||||
<h4 id="org5e2ef9f"><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>);
|
||||
@ -1615,8 +1615,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgace6120" class="outline-4">
|
||||
<h4 id="orgace6120"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org3d6f0b4" class="outline-4">
|
||||
<h4 id="org3d6f0b4"><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>);
|
||||
@ -1656,8 +1656,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf664817" class="outline-4">
|
||||
<h4 id="orgf664817"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgfc97c34" class="outline-4">
|
||||
<h4 id="orgfc97c34"><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>);
|
||||
@ -1765,8 +1765,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7a0270" class="outline-4">
|
||||
<h4 id="orgd7a0270"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org3bdb0b4" class="outline-4">
|
||||
<h4 id="org3bdb0b4"><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>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Utility functions</title>
|
||||
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga1fce40">1. Matrix operations</a>
|
||||
<li><a href="#org390320c">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org1aff1df">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org04d873f">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org35ab0ed">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd6e67d8">1.1.2. C header</a></li>
|
||||
<li><a href="#orgfe8d312">1.1.3. Source</a></li>
|
||||
<li><a href="#org2c948b2">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc4b62ee">1.1.2. C header</a></li>
|
||||
<li><a href="#org02ff125">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,18 +348,18 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1fce40" class="outline-2">
|
||||
<h2 id="orga1fce40"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org390320c" class="outline-2">
|
||||
<h2 id="org390320c"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1aff1df" class="outline-3">
|
||||
<h3 id="org1aff1df"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org04d873f" class="outline-3">
|
||||
<h3 id="org04d873f"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</p>
|
||||
|
||||
<table id="org3084911" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge94cdb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -424,8 +424,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35ab0ed" class="outline-4">
|
||||
<h4 id="org35ab0ed"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2c948b2" class="outline-4">
|
||||
<h4 id="org2c948b2"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -439,8 +439,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6e67d8" class="outline-4">
|
||||
<h4 id="orgd6e67d8"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc4b62ee" class="outline-4">
|
||||
<h4 id="orgc4b62ee"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_transpose</span> (
|
||||
@ -456,8 +456,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe8d312" class="outline-4">
|
||||
<h4 id="orgfe8d312"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org02ff125" class="outline-4">
|
||||
<h4 id="org02ff125"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_transpose_f</span><span style="color: #000000; background-color: #ffffff;">(context, m, n, A, LDA, B, LDB)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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>
|
||||
<!-- 2022-01-20 Thu 11:10 -->
|
||||
<!-- 2022-01-21 Fri 07:53 -->
|
||||
<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="#org238ed1d">1. Verificarlo probes</a>
|
||||
<li><a href="#orgfb8e7be">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org0d7e3a3">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org12b9932">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org6ae5b26">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org69950b7">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgcafdc2a">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgcd06422">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgbfa3a49">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgedd011b">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org4101e1c">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orga9d892d">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="#orgb0d90b8">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orge282822">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org238ed1d" class="outline-2">
|
||||
<h2 id="org238ed1d"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgfb8e7be" class="outline-2">
|
||||
<h2 id="orgfb8e7be"><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-org0d7e3a3" class="outline-3">
|
||||
<h3 id="org0d7e3a3"><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-orgcd06422" class="outline-3">
|
||||
<h3 id="orgcd06422"><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-org12b9932" class="outline-3">
|
||||
<h3 id="org12b9932"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgbfa3a49" class="outline-3">
|
||||
<h3 id="orgbfa3a49"><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-org6ae5b26" class="outline-3">
|
||||
<h3 id="org6ae5b26"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgedd011b" class="outline-3">
|
||||
<h3 id="orgedd011b"><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-org69950b7" class="outline-3">
|
||||
<h3 id="org69950b7"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org4101e1c" class="outline-3">
|
||||
<h3 id="org4101e1c"><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-orgcafdc2a" class="outline-3">
|
||||
<h3 id="orgcafdc2a"><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-orga9d892d" class="outline-3">
|
||||
<h3 id="orga9d892d"><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-orgb0d90b8" class="outline-2">
|
||||
<h2 id="orgb0d90b8"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orge282822" class="outline-2">
|
||||
<h2 id="orge282822"><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: 2022-01-20 Thu 11:10</p>
|
||||
<p class="date">Created: 2022-01-21 Fri 07:53</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