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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-11-16 Wed 21:56 -->
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<!-- 2022-11-16 Wed 22:03 -->
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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: 2022-11-16 Wed 21:56</p>
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||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-11-16 Wed 21:57 -->
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||||
<!-- 2022-11-16 Wed 22:03 -->
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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>
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||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org18e0045">1. Installing QMCkl</a>
|
||||
<li><a href="#org83729d9">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org9aef809">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org3b18f7a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgca35bff">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orga62b7be">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
|
||||
</li>
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||||
<li><a href="#org798a1a0">2. Using QMCkl</a></li>
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<li><a href="#orge39d16b">3. Developing in QMCkl</a>
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||||
<li><a href="#orgaca2240">2. Using QMCkl</a></li>
|
||||
<li><a href="#org2e462a1">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org5facb59">3.1. Literate programming</a></li>
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||||
<li><a href="#orgf758240">3.2. Source code editing</a></li>
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||||
<li><a href="#org4fea233">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgfdd1ccd">3.4. Coding rules</a></li>
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||||
<li><a href="#orga22da4b">3.5. Design of the library</a></li>
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<li><a href="#orgc871a0a">3.6. Naming conventions</a></li>
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||||
<li><a href="#org08610a0">3.7. Application programming interface</a></li>
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<li><a href="#org039f4ce">3.8. Global state</a></li>
|
||||
<li><a href="#orgb7c3566">3.9. Headers</a></li>
|
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<li><a href="#orgb5fc43c">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgd60e73f">3.11. High-level functions</a></li>
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<li><a href="#org285bf72">3.12. Numerical precision</a></li>
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||||
<li><a href="#org5ab4f3b">3.13. Algorithms</a></li>
|
||||
<li><a href="#org6c20210">3.1. Literate programming</a></li>
|
||||
<li><a href="#org31e2b4c">3.2. Source code editing</a></li>
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||||
<li><a href="#org22136a9">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org9ab0a86">3.4. Coding rules</a></li>
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||||
<li><a href="#org391f208">3.5. Design of the library</a></li>
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||||
<li><a href="#org7619b9e">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org2c87ae4">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org2709375">3.8. Global state</a></li>
|
||||
<li><a href="#org803ad4e">3.9. Headers</a></li>
|
||||
<li><a href="#orgdebc4c7">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org0a6c2f5">3.11. High-level functions</a></li>
|
||||
<li><a href="#org1e861a2">3.12. Numerical precision</a></li>
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||||
<li><a href="#orgfed335c">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-org18e0045" class="outline-2">
|
||||
<h2 id="org18e0045"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org83729d9" class="outline-2">
|
||||
<h2 id="org83729d9"><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>
|
||||
|
||||
<div id="outline-container-org9aef809" class="outline-3">
|
||||
<h3 id="org9aef809"><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-orgca35bff" class="outline-3">
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||||
<h3 id="orgca35bff"><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-org3b18f7a" class="outline-3">
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||||
<h3 id="org3b18f7a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orga62b7be" class="outline-3">
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||||
<h3 id="orga62b7be"><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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||||
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||||
<div id="outline-container-org798a1a0" class="outline-2">
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||||
<h2 id="org798a1a0"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orgaca2240" class="outline-2">
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<h2 id="orgaca2240"><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-orge39d16b" class="outline-2">
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<h2 id="orge39d16b"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org2e462a1" class="outline-2">
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||||
<h2 id="org2e462a1"><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-org5facb59" class="outline-3">
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<h3 id="org5facb59"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org6c20210" class="outline-3">
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||||
<h3 id="org6c20210"><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-orgf758240" class="outline-3">
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<h3 id="orgf758240"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org31e2b4c" class="outline-3">
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||||
<h3 id="org31e2b4c"><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-org4fea233" class="outline-3">
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<h3 id="org4fea233"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org22136a9" class="outline-3">
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<h3 id="org22136a9"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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||||
<p>
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||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgfdd1ccd" class="outline-3">
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||||
<h3 id="orgfdd1ccd"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org9ab0a86" class="outline-3">
|
||||
<h3 id="org9ab0a86"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orga22da4b" class="outline-3">
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||||
<h3 id="orga22da4b"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org391f208" class="outline-3">
|
||||
<h3 id="org391f208"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgc871a0a" class="outline-3">
|
||||
<h3 id="orgc871a0a"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org7619b9e" class="outline-3">
|
||||
<h3 id="org7619b9e"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org08610a0" class="outline-3">
|
||||
<h3 id="org08610a0"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org2c87ae4" class="outline-3">
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||||
<h3 id="org2c87ae4"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
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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-org039f4ce" class="outline-3">
|
||||
<h3 id="org039f4ce"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org2709375" class="outline-3">
|
||||
<h3 id="org2709375"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgc5de3fd">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org0053269">=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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||||
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<div id="outline-container-orgb7c3566" class="outline-3">
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||||
<h3 id="orgb7c3566"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org803ad4e" class="outline-3">
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||||
<h3 id="org803ad4e"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5fc43c" class="outline-3">
|
||||
<h3 id="orgb5fc43c"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgdebc4c7" class="outline-3">
|
||||
<h3 id="orgdebc4c7"><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="#orgc5de3fd"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org0053269"><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-orgd60e73f" class="outline-3">
|
||||
<h3 id="orgd60e73f"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org0a6c2f5" class="outline-3">
|
||||
<h3 id="org0a6c2f5"><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-org285bf72" class="outline-3">
|
||||
<h3 id="org285bf72"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org1e861a2" class="outline-3">
|
||||
<h3 id="org1e861a2"><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="#orgc5de3fd"><code>context</code></a> variable.
|
||||
specified in the <a href="#org0053269"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ab4f3b" class="outline-3">
|
||||
<h3 id="org5ab4f3b"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgfed335c" class="outline-3">
|
||||
<h3 id="orgfed335c"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org04e4743">1. Introduction</a></li>
|
||||
<li><a href="#org9b0394b">2. Context</a>
|
||||
<li><a href="#org54ce928">1. Introduction</a></li>
|
||||
<li><a href="#org70b2ae2">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org238892f">2.1. Constant data</a>
|
||||
<li><a href="#org2f06260">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd04e556">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orge8ee439">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6a7ecd1">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org8b9e764">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb3aa0a4">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org0d6c342">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29a8de1">2.1.2. Access functions</a>
|
||||
<li><a href="#org6c330b7">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0f83a35">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga236b36">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org29178e7">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga3c6848">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ebaf08">2.2. Computed data</a>
|
||||
<li><a href="#org123a257">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org9746ff8">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga3dea2a">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgf09b861">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org1b150db">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgaf774b3">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orge4880a0">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org310144f">3. Radial part</a>
|
||||
<li><a href="#org09c5789">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0cef0ca">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org9e627cd">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org939e67c">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org690cd1c">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org4da2ff5">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orga657312">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd886fb4">4. Polynomial part</a>
|
||||
<li><a href="#orgf1c8268">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org73ee96c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org4953db9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orga37c9db">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge4058f3">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org85cc168">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgc79ac1f">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org7bbd5e6">5.1. Values only</a>
|
||||
<li><a href="#org4931aae">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org6a3ede0">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga6c8c17">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgc8d215b">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgf254a64">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org4dda8c5">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org9c91296">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e5a222">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgeb3587a">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5af23b">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org425b10c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org9a4eaa9">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org00d2c29">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf82133c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org3d731e0">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04e4743" class="outline-2">
|
||||
<h2 id="org04e4743"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org54ce928" class="outline-2">
|
||||
<h2 id="org54ce928"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b0394b" class="outline-2">
|
||||
<h2 id="org9b0394b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org70b2ae2" class="outline-2">
|
||||
<h2 id="org70b2ae2"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org238892f" class="outline-3">
|
||||
<h3 id="org238892f"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org2f06260" class="outline-3">
|
||||
<h3 id="org2f06260"><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="org0a20047" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org824f798" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgc5ae1ea"><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="org8b51bc7"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgfced65d"><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="org77eaf5f"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd04e556" class="outline-4">
|
||||
<h4 id="orgd04e556"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orge8ee439" class="outline-4">
|
||||
<h4 id="orge8ee439"><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="#org9b0394b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org70b2ae2">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a7ecd1" class="outline-5">
|
||||
<h5 id="org6a7ecd1"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb3aa0a4" class="outline-5">
|
||||
<h5 id="orgb3aa0a4"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b9e764" class="outline-5">
|
||||
<h5 id="org8b9e764"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org0d6c342" class="outline-5">
|
||||
<h5 id="org0d6c342"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29a8de1" class="outline-4">
|
||||
<h4 id="org29a8de1"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org6c330b7" class="outline-4">
|
||||
<h4 id="org6c330b7"><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="#org9b0394b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org70b2ae2">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f83a35" class="outline-5">
|
||||
<h5 id="org0f83a35"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org29178e7" class="outline-5">
|
||||
<h5 id="org29178e7"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga236b36" class="outline-5">
|
||||
<h5 id="orga236b36"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga3c6848" class="outline-5">
|
||||
<h5 id="orga3c6848"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ebaf08" class="outline-3">
|
||||
<h3 id="org3ebaf08"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org123a257" class="outline-3">
|
||||
<h3 id="org123a257"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9746ff8" class="outline-4">
|
||||
<h4 id="org9746ff8"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org1b150db" class="outline-4">
|
||||
<h4 id="org1b150db"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3dea2a" class="outline-4">
|
||||
<h4 id="orga3dea2a"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgaf774b3" class="outline-4">
|
||||
<h4 id="orgaf774b3"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf09b861" class="outline-4">
|
||||
<h4 id="orgf09b861"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orge4880a0" class="outline-4">
|
||||
<h4 id="orge4880a0"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1482,7 +1482,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org9e627cd">3.2</a>.
|
||||
See section <a href="#org4da2ff5">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org9e627cd">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org939e67c">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orga657312">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org939e67c">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="#org85cc168">5</a>.
|
||||
See section <a href="#orgc79ac1f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org85cc168">5</a>.
|
||||
the current coordinates. See section <a href="#orgc79ac1f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org310144f" class="outline-2">
|
||||
<h2 id="org310144f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org09c5789" class="outline-2">
|
||||
<h2 id="org09c5789"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0cef0ca" class="outline-3">
|
||||
<h3 id="org0cef0ca"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org690cd1c" class="outline-3">
|
||||
<h3 id="org690cd1c"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e627cd" class="outline-3">
|
||||
<h3 id="org9e627cd"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org4da2ff5" class="outline-3">
|
||||
<h3 id="org4da2ff5"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orge250ce1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org26e56f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org939e67c" class="outline-3">
|
||||
<h3 id="org939e67c"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orga657312" class="outline-3">
|
||||
<h3 id="orga657312"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgda783ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea3bc9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd886fb4" class="outline-2">
|
||||
<h2 id="orgd886fb4"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgf1c8268" class="outline-2">
|
||||
<h2 id="orgf1c8268"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73ee96c" class="outline-3">
|
||||
<h3 id="org73ee96c"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orga37c9db" class="outline-3">
|
||||
<h3 id="orga37c9db"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org9a3447c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8cee02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4953db9" class="outline-3">
|
||||
<h3 id="org4953db9"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orge4058f3" class="outline-3">
|
||||
<h3 id="orge4058f3"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org85d7159" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3568cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3143,18 +3143,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85cc168" class="outline-2">
|
||||
<h2 id="org85cc168"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgc79ac1f" class="outline-2">
|
||||
<h2 id="orgc79ac1f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org7bbd5e6" class="outline-3">
|
||||
<h3 id="org7bbd5e6"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org4931aae" class="outline-3">
|
||||
<h3 id="org4931aae"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org6a3ede0" class="outline-4">
|
||||
<h4 id="org6a3ede0"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgf254a64" class="outline-4">
|
||||
<h4 id="orgf254a64"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org8123a61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff6d98a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3390,10 +3390,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6c8c17" class="outline-4">
|
||||
<h4 id="orga6c8c17"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4dda8c5" class="outline-4">
|
||||
<h4 id="org4dda8c5"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org99e373f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b959a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3551,8 +3551,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8d215b" class="outline-4">
|
||||
<h4 id="orgc8d215b"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org9c91296" class="outline-4">
|
||||
<h4 id="org9c91296"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3601,14 +3601,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e5a222" class="outline-3">
|
||||
<h3 id="org3e5a222"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgeb3587a" class="outline-3">
|
||||
<h3 id="orgeb3587a"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd5af23b" class="outline-4">
|
||||
<h4 id="orgd5af23b"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org00d2c29" class="outline-4">
|
||||
<h4 id="org00d2c29"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org1b21b3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf89f744" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3873,10 +3873,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org425b10c" class="outline-4">
|
||||
<h4 id="org425b10c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf82133c" class="outline-4">
|
||||
<h4 id="orgf82133c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgeadb0a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5595ce6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4035,8 +4035,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9a4eaa9" class="outline-4">
|
||||
<h4 id="org9a4eaa9"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3d731e0" class="outline-4">
|
||||
<h4 id="org3d731e0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4088,7 +4088,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4b017fb">-</a></li>
|
||||
<li><a href="#org2b4cf39">1. Data types</a>
|
||||
<li><a href="#org20856ac">-</a></li>
|
||||
<li><a href="#org2b9620b">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe8bc02">1.1. Vector</a></li>
|
||||
<li><a href="#orgc45b9a6">1.2. Matrix</a></li>
|
||||
<li><a href="#org55f9586">1.3. Tensor</a></li>
|
||||
<li><a href="#org04b7eea">1.4. Reshaping</a>
|
||||
<li><a href="#org4df568a">1.1. Vector</a></li>
|
||||
<li><a href="#org9e0ca16">1.2. Matrix</a></li>
|
||||
<li><a href="#orga473cb7">1.3. Tensor</a></li>
|
||||
<li><a href="#org940cbaf">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org385851f">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org2b327b5">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgea5f2e3">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf34fbc7">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3cd36de">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc66b038">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgd4ca83a">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org16b3bdc">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org027ce47">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgd97479e">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org97ba0a6">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orge39ffb0">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c41c72">1.5. Access macros</a></li>
|
||||
<li><a href="#orga533437">1.6. Set all elements</a>
|
||||
<li><a href="#org07fce32">1.5. Access macros</a></li>
|
||||
<li><a href="#org0d2c995">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orge76218d">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7b2e2f3">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org03c62ef">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgbc8f2a1">1.6.1. Vector</a></li>
|
||||
<li><a href="#org463acd0">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgeeb6118">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2567496">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orge6cda66">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6bf7753">2. Matrix operations</a>
|
||||
<li><a href="#org40ad3b7">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org149743f">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgc2eaa0c">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgdfdf35f">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org8192b2e">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf892270">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org524dfa9">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org6a29584">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org0bbfbb0">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5858737">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org264079e">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd8ddda6">2.5.1. C interface</a></li>
|
||||
<li><a href="#org3942212">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5704c46">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgd712de8">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b017fb" class="outline-2">
|
||||
<h2 id="org4b017fb">-</h2>
|
||||
<div class="outline-text-2" id="text-org4b017fb">
|
||||
<div id="outline-container-org20856ac" class="outline-2">
|
||||
<h2 id="org20856ac">-</h2>
|
||||
<div class="outline-text-2" id="text-org20856ac">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b4cf39" class="outline-2">
|
||||
<h2 id="org2b4cf39"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org2b9620b" class="outline-2">
|
||||
<h2 id="org2b9620b"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgbe8bc02" class="outline-3">
|
||||
<h3 id="orgbe8bc02"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org4df568a" class="outline-3">
|
||||
<h3 id="org4df568a"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc45b9a6" class="outline-3">
|
||||
<h3 id="orgc45b9a6"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org9e0ca16" class="outline-3">
|
||||
<h3 id="org9e0ca16"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55f9586" class="outline-3">
|
||||
<h3 id="org55f9586"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orga473cb7" class="outline-3">
|
||||
<h3 id="orga473cb7"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04b7eea" class="outline-3">
|
||||
<h3 id="org04b7eea"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org940cbaf" class="outline-3">
|
||||
<h3 id="org940cbaf"><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-org385851f" class="outline-4">
|
||||
<h4 id="org385851f"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgd4ca83a" class="outline-4">
|
||||
<h4 id="orgd4ca83a"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b327b5" class="outline-4">
|
||||
<h4 id="org2b327b5"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org16b3bdc" class="outline-4">
|
||||
<h4 id="org16b3bdc"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea5f2e3" class="outline-4">
|
||||
<h4 id="orgea5f2e3"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org027ce47" class="outline-4">
|
||||
<h4 id="org027ce47"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf34fbc7" class="outline-4">
|
||||
<h4 id="orgf34fbc7"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgd97479e" class="outline-4">
|
||||
<h4 id="orgd97479e"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cd36de" class="outline-4">
|
||||
<h4 id="org3cd36de"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org97ba0a6" class="outline-4">
|
||||
<h4 id="org97ba0a6"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc66b038" class="outline-4">
|
||||
<h4 id="orgc66b038"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orge39ffb0" class="outline-4">
|
||||
<h4 id="orge39ffb0"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c41c72" class="outline-3">
|
||||
<h3 id="org3c41c72"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org07fce32" class="outline-3">
|
||||
<h3 id="org07fce32"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga533437" class="outline-3">
|
||||
<h3 id="orga533437"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org0d2c995" class="outline-3">
|
||||
<h3 id="org0d2c995"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-orge76218d" class="outline-4">
|
||||
<h4 id="orge76218d"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgbc8f2a1" class="outline-4">
|
||||
<h4 id="orgbc8f2a1"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b2e2f3" class="outline-4">
|
||||
<h4 id="org7b2e2f3"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org463acd0" class="outline-4">
|
||||
<h4 id="org463acd0"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03c62ef" class="outline-4">
|
||||
<h4 id="org03c62ef"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgeeb6118" class="outline-4">
|
||||
<h4 id="orgeeb6118"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2567496" class="outline-3">
|
||||
<h3 id="org2567496"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orge6cda66" class="outline-3">
|
||||
<h3 id="orge6cda66"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bf7753" class="outline-2">
|
||||
<h2 id="org6bf7753"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org40ad3b7" class="outline-2">
|
||||
<h2 id="org40ad3b7"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org149743f" class="outline-3">
|
||||
<h3 id="org149743f"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org524dfa9" class="outline-3">
|
||||
<h3 id="org524dfa9"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgb45c010" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb3fd9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2eaa0c" class="outline-3">
|
||||
<h3 id="orgc2eaa0c"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org6a29584" class="outline-3">
|
||||
<h3 id="org6a29584"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1022,7 +1022,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org65ebf5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org992bd7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfdf35f" class="outline-3">
|
||||
<h3 id="orgdfdf35f"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org0bbfbb0" class="outline-3">
|
||||
<h3 id="org0bbfbb0"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgb12ec17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9076b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8192b2e" class="outline-3">
|
||||
<h3 id="org8192b2e"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org5858737" class="outline-3">
|
||||
<h3 id="org5858737"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1334,7 +1334,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org6bc2303" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadf63b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf892270" class="outline-3">
|
||||
<h3 id="orgf892270"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org264079e" class="outline-3">
|
||||
<h3 id="org264079e"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="orga9ec34e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7bbd4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8ddda6" class="outline-4">
|
||||
<h4 id="orgd8ddda6"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org3942212" class="outline-4">
|
||||
<h4 id="org3942212"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5704c46" class="outline-3">
|
||||
<h3 id="org5704c46"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgd712de8" class="outline-3">
|
||||
<h3 id="orgd712de8"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<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="#org59f3b84">1. Context handling</a>
|
||||
<li><a href="#org620a914">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org3a96c37">1.1. Data structure</a></li>
|
||||
<li><a href="#org2bdae81">1.2. Creation</a></li>
|
||||
<li><a href="#org1982cc9">1.3. Locking</a></li>
|
||||
<li><a href="#orgaa8e701">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgd9b45f0">1.5. Destroy</a></li>
|
||||
<li><a href="#org4c42c9e">1.1. Data structure</a></li>
|
||||
<li><a href="#orga70a309">1.2. Creation</a></li>
|
||||
<li><a href="#org46782a5">1.3. Locking</a></li>
|
||||
<li><a href="#orga593609">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf88bd52">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59f3b84" class="outline-2">
|
||||
<h2 id="org59f3b84"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org620a914" class="outline-2">
|
||||
<h2 id="org620a914"><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="org36cb691"><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="org21847ee"><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-org3a96c37" class="outline-3">
|
||||
<h3 id="org3a96c37"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4c42c9e" class="outline-3">
|
||||
<h3 id="org4c42c9e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org2bdae81"><code>qmckl_context_create</code></a> <a href="#orgd9b45f0"><code>qmckl_context_destroy</code></a> and <a href="#orgaa8e701"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orga70a309"><code>qmckl_context_create</code></a> <a href="#orgf88bd52"><code>qmckl_context_destroy</code></a> and <a href="#orga593609"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bdae81" class="outline-3">
|
||||
<h3 id="org2bdae81"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orga70a309" class="outline-3">
|
||||
<h3 id="orga70a309"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1982cc9" class="outline-3">
|
||||
<h3 id="org1982cc9"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org46782a5" class="outline-3">
|
||||
<h3 id="org46782a5"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaa8e701" class="outline-3">
|
||||
<h3 id="orgaa8e701"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orga593609" class="outline-3">
|
||||
<h3 id="orga593609"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd9b45f0" class="outline-3">
|
||||
<h3 id="orgd9b45f0"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgf88bd52" class="outline-3">
|
||||
<h3 id="orgf88bd52"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<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="#orgf9ec3c7">1. Context</a>
|
||||
<li><a href="#orgcb3fe6b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf94b12">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdb6a944">1.2. Access functions</a></li>
|
||||
<li><a href="#org1ec74cb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd0215d9">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org2a8ae8a">1.5. Test</a></li>
|
||||
<li><a href="#org80a15e8">1.1. Data structure</a></li>
|
||||
<li><a href="#org22bba46">1.2. Access functions</a></li>
|
||||
<li><a href="#org322d194">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org880ea5e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org76f4380">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org500a0a6">2. Computation</a>
|
||||
<li><a href="#org871f1b8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2e60657">2.1. Determinant matrix</a>
|
||||
<li><a href="#org7d50cf9">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3b6a5f4">2.1.1. Get</a></li>
|
||||
<li><a href="#org38d48bd">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0cd2083">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org5e44207">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd5b0f10">2.1.5. Test</a></li>
|
||||
<li><a href="#org2d3c680">2.1.1. Get</a></li>
|
||||
<li><a href="#org127ceb0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6ff052d">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4d02291">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orge5a6484">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ae3326">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org7e5bb95">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org34509b9">2.2.1. Get</a></li>
|
||||
<li><a href="#org2df545c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4e78526">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org9f01dab">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orga270e2c">2.2.1. Get</a></li>
|
||||
<li><a href="#org58da7cd">2.2.2. Provide</a></li>
|
||||
<li><a href="#org13f53e8">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb2fbc5f">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-orgf9ec3c7" class="outline-2">
|
||||
<h2 id="orgf9ec3c7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcb3fe6b" class="outline-2">
|
||||
<h2 id="orgcb3fe6b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf94b12" class="outline-3">
|
||||
<h3 id="orgcf94b12"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org80a15e8" class="outline-3">
|
||||
<h3 id="org80a15e8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb6a944" class="outline-3">
|
||||
<h3 id="orgdb6a944"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org22bba46" class="outline-3">
|
||||
<h3 id="org22bba46"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ec74cb" class="outline-3">
|
||||
<h3 id="org1ec74cb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org322d194" class="outline-3">
|
||||
<h3 id="org322d194"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0215d9" class="outline-3">
|
||||
<h3 id="orgd0215d9"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org880ea5e" class="outline-3">
|
||||
<h3 id="org880ea5e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org2a8ae8a" class="outline-3">
|
||||
<h3 id="org2a8ae8a"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org76f4380" class="outline-3">
|
||||
<h3 id="org76f4380"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org500a0a6" class="outline-2">
|
||||
<h2 id="org500a0a6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org871f1b8" class="outline-2">
|
||||
<h2 id="org871f1b8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2e60657" class="outline-3">
|
||||
<h3 id="org2e60657"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org7d50cf9" class="outline-3">
|
||||
<h3 id="org7d50cf9"><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-org3b6a5f4" class="outline-4">
|
||||
<h4 id="org3b6a5f4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2d3c680" class="outline-4">
|
||||
<h4 id="org2d3c680"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38d48bd" class="outline-4">
|
||||
<h4 id="org38d48bd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org127ceb0" class="outline-4">
|
||||
<h4 id="org127ceb0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cd2083" class="outline-4">
|
||||
<h4 id="org0cd2083"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org6ff052d" class="outline-4">
|
||||
<h4 id="org6ff052d"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org8be6134" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98e22c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e44207" class="outline-4">
|
||||
<h4 id="org5e44207"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org4d02291" class="outline-4">
|
||||
<h4 id="org4d02291"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org442de49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe4c29e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5b0f10" class="outline-4">
|
||||
<h4 id="orgd5b0f10"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orge5a6484" class="outline-4">
|
||||
<h4 id="orge5a6484"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ae3326" class="outline-3">
|
||||
<h3 id="org8ae3326"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org7e5bb95" class="outline-3">
|
||||
<h3 id="org7e5bb95"><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-org34509b9" class="outline-4">
|
||||
<h4 id="org34509b9"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga270e2c" class="outline-4">
|
||||
<h4 id="orga270e2c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2df545c" class="outline-4">
|
||||
<h4 id="org2df545c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org58da7cd" class="outline-4">
|
||||
<h4 id="org58da7cd"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e78526" class="outline-4">
|
||||
<h4 id="org4e78526"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org13f53e8" class="outline-4">
|
||||
<h4 id="org13f53e8"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgfbb1009" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbdcdff6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f01dab" class="outline-4">
|
||||
<h4 id="org9f01dab"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb2fbc5f" class="outline-4">
|
||||
<h4 id="orgb2fbc5f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org3b06b73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org857fa95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<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="#org4085a42">1. Squared distance</a>
|
||||
<li><a href="#org908bacd">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf02fefc">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org2bf4e95">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb00d9cf">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgb3abf40">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8453b3a">2. Distance</a>
|
||||
<li><a href="#orge5c4d24">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgec50174">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org2b0f049">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org16a896f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org216baa8">2.1.2. C header</a></li>
|
||||
<li><a href="#org69c0887">2.1.3. Source</a></li>
|
||||
<li><a href="#org413ddd5">2.1.4. Performance</a></li>
|
||||
<li><a href="#org1bafdc6">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0caf112">2.1.2. C header</a></li>
|
||||
<li><a href="#org361e4a2">2.1.3. Source</a></li>
|
||||
<li><a href="#org801acc8">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c3213f">3. Rescaled Distance</a>
|
||||
<li><a href="#org65427cc">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7a8952">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orge304711">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org427ee89">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge660614">3.1.2. C header</a></li>
|
||||
<li><a href="#orgcfef733">3.1.3. Source</a></li>
|
||||
<li><a href="#org1f20ea8">3.1.4. Performance</a></li>
|
||||
<li><a href="#org68ff409">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgda90e5d">3.1.2. C header</a></li>
|
||||
<li><a href="#orgfdf20e8">3.1.3. Source</a></li>
|
||||
<li><a href="#org5bb60d0">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e1b74e">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org898fd7b">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org8c78036">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orge590f3c">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4085a42" class="outline-2">
|
||||
<h2 id="org4085a42"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org908bacd" class="outline-2">
|
||||
<h2 id="org908bacd"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf02fefc" class="outline-3">
|
||||
<h3 id="orgf02fefc"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org2bf4e95" class="outline-3">
|
||||
<h3 id="org2bf4e95"><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="org2e49765" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84017a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb00d9cf" class="outline-4">
|
||||
<h4 id="orgb00d9cf"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgb3abf40" class="outline-4">
|
||||
<h4 id="orgb3abf40"><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-org8453b3a" class="outline-2">
|
||||
<h2 id="org8453b3a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orge5c4d24" class="outline-2">
|
||||
<h2 id="orge5c4d24"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgec50174" class="outline-3">
|
||||
<h3 id="orgec50174"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org2b0f049" class="outline-3">
|
||||
<h3 id="org2b0f049"><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="org4e472d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org75ae6e1" 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-org16a896f" class="outline-4">
|
||||
<h4 id="org16a896f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1bafdc6" class="outline-4">
|
||||
<h4 id="org1bafdc6"><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-org216baa8" class="outline-4">
|
||||
<h4 id="org216baa8"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0caf112" class="outline-4">
|
||||
<h4 id="org0caf112"><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-org69c0887" class="outline-4">
|
||||
<h4 id="org69c0887"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org361e4a2" class="outline-4">
|
||||
<h4 id="org361e4a2"><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-org413ddd5" class="outline-4">
|
||||
<h4 id="org413ddd5"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org801acc8" class="outline-4">
|
||||
<h4 id="org801acc8"><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-org6c3213f" class="outline-2">
|
||||
<h2 id="org6c3213f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org65427cc" class="outline-2">
|
||||
<h2 id="org65427cc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc7a8952" class="outline-3">
|
||||
<h3 id="orgc7a8952"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orge304711" class="outline-3">
|
||||
<h3 id="orge304711"><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="org365a1d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc949f1b" 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-org427ee89" class="outline-4">
|
||||
<h4 id="org427ee89"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org68ff409" class="outline-4">
|
||||
<h4 id="org68ff409"><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-orge660614" class="outline-4">
|
||||
<h4 id="orge660614"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgda90e5d" class="outline-4">
|
||||
<h4 id="orgda90e5d"><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-orgcfef733" class="outline-4">
|
||||
<h4 id="orgcfef733"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgfdf20e8" class="outline-4">
|
||||
<h4 id="orgfdf20e8"><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-org1f20ea8" class="outline-4">
|
||||
<h4 id="org1f20ea8"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5bb60d0" class="outline-4">
|
||||
<h4 id="org5bb60d0"><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-org6e1b74e" class="outline-2">
|
||||
<h2 id="org6e1b74e"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org898fd7b" class="outline-2">
|
||||
<h2 id="org898fd7b"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org8c78036" class="outline-3">
|
||||
<h3 id="org8c78036"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orge590f3c" class="outline-3">
|
||||
<h3 id="orge590f3c"><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="orgbfb722f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org597257e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3feaf99">1. Context</a>
|
||||
<li><a href="#orga41a89f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2f71bed">1.1. Data structure</a></li>
|
||||
<li><a href="#org15cbe97">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgfbd6fba">1.3. Access functions</a>
|
||||
<li><a href="#orgaf25db7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgced35f4">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org01f1731">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8affbf">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orge1d251d">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb41c7f3">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgf3fb58e">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org4486096">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgf44564a">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb4eef3">1.4. Test</a></li>
|
||||
<li><a href="#orgb24fd58">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org050c39e">2. Computation</a>
|
||||
<li><a href="#org238b30b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc038964">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgc2b9df2">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org59c9c81">2.1.1. Get</a></li>
|
||||
<li><a href="#org7205062">2.1.2. Compute</a></li>
|
||||
<li><a href="#org104e536">2.1.3. Test</a></li>
|
||||
<li><a href="#org9444800">2.1.1. Get</a></li>
|
||||
<li><a href="#org76c2c8a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9abb2d6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9924a0b">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org617fd37">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgddc0423">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ae1bbb">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf1f4840">2.2.3. Test</a></li>
|
||||
<li><a href="#orgca08467">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbc3c5cb">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2575212">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92a7cb5">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org73ca948">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8a7374d">2.3.1. Get</a></li>
|
||||
<li><a href="#orga098a04">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0ca3620">2.3.3. Test</a></li>
|
||||
<li><a href="#org9064ae4">2.3.1. Get</a></li>
|
||||
<li><a href="#orgef0bbac">2.3.2. Compute</a></li>
|
||||
<li><a href="#org862932b">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org681d268">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org0532b1d">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org99aaa60">2.4.1. Get</a></li>
|
||||
<li><a href="#orgcfff94c">2.4.2. Compute</a></li>
|
||||
<li><a href="#org2a5fc71">2.4.3. Test</a></li>
|
||||
<li><a href="#org9a35ee4">2.4.1. Get</a></li>
|
||||
<li><a href="#org53b1a95">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0c4e0ce">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ef48a3">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org2ad5378">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3feaf99" class="outline-2">
|
||||
<h2 id="org3feaf99"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga41a89f" class="outline-2">
|
||||
<h2 id="orga41a89f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f71bed" class="outline-3">
|
||||
<h3 id="org2f71bed"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgaf25db7" class="outline-3">
|
||||
<h3 id="orgaf25db7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15cbe97" class="outline-3">
|
||||
<h3 id="org15cbe97"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgced35f4" class="outline-3">
|
||||
<h3 id="orgced35f4"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbd6fba" class="outline-3">
|
||||
<h3 id="orgfbd6fba"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org01f1731" class="outline-3">
|
||||
<h3 id="org01f1731"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8affbf" class="outline-4">
|
||||
<h4 id="orgc8affbf"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgf3fb58e" class="outline-4">
|
||||
<h4 id="orgf3fb58e"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1d251d" class="outline-4">
|
||||
<h4 id="orge1d251d"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org4486096" class="outline-4">
|
||||
<h4 id="org4486096"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb41c7f3" class="outline-4">
|
||||
<h4 id="orgb41c7f3"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgf44564a" class="outline-4">
|
||||
<h4 id="orgf44564a"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb4eef3" class="outline-3">
|
||||
<h3 id="orgbb4eef3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb24fd58" class="outline-3">
|
||||
<h3 id="orgb24fd58"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org050c39e" class="outline-2">
|
||||
<h2 id="org050c39e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org238b30b" class="outline-2">
|
||||
<h2 id="org238b30b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc038964" class="outline-3">
|
||||
<h3 id="orgc038964"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgc2b9df2" class="outline-3">
|
||||
<h3 id="orgc2b9df2"><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-org59c9c81" class="outline-4">
|
||||
<h4 id="org59c9c81"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9444800" class="outline-4">
|
||||
<h4 id="org9444800"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7205062" class="outline-4">
|
||||
<h4 id="org7205062"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org76c2c8a" class="outline-4">
|
||||
<h4 id="org76c2c8a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9aa79b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6f66bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org104e536" class="outline-4">
|
||||
<h4 id="org104e536"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9abb2d6" class="outline-4">
|
||||
<h4 id="org9abb2d6"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9924a0b" class="outline-3">
|
||||
<h3 id="org9924a0b"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org617fd37" class="outline-3">
|
||||
<h3 id="org617fd37"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddc0423" class="outline-4">
|
||||
<h4 id="orgddc0423"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgca08467" class="outline-4">
|
||||
<h4 id="orgca08467"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ae1bbb" class="outline-4">
|
||||
<h4 id="org9ae1bbb"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbc3c5cb" class="outline-4">
|
||||
<h4 id="orgbc3c5cb"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org28bfc54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7be0174" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1f4840" class="outline-4">
|
||||
<h4 id="orgf1f4840"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org2575212" class="outline-4">
|
||||
<h4 id="org2575212"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org92a7cb5" class="outline-3">
|
||||
<h3 id="org92a7cb5"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org73ca948" class="outline-3">
|
||||
<h3 id="org73ca948"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org8a7374d" class="outline-4">
|
||||
<h4 id="org8a7374d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9064ae4" class="outline-4">
|
||||
<h4 id="org9064ae4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga098a04" class="outline-4">
|
||||
<h4 id="orga098a04"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgef0bbac" class="outline-4">
|
||||
<h4 id="orgef0bbac"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgb165cce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e23015" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ca3620" class="outline-4">
|
||||
<h4 id="org0ca3620"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org862932b" class="outline-4">
|
||||
<h4 id="org862932b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org681d268" class="outline-3">
|
||||
<h3 id="org681d268"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org0532b1d" class="outline-3">
|
||||
<h3 id="org0532b1d"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99aaa60" class="outline-4">
|
||||
<h4 id="org99aaa60"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org9a35ee4" class="outline-4">
|
||||
<h4 id="org9a35ee4"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfff94c" class="outline-4">
|
||||
<h4 id="orgcfff94c"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org53b1a95" class="outline-4">
|
||||
<h4 id="org53b1a95"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org8a0409e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b353d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a5fc71" class="outline-4">
|
||||
<h4 id="org2a5fc71"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0c4e0ce" class="outline-4">
|
||||
<h4 id="org0c4e0ce"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ef48a3" class="outline-3">
|
||||
<h3 id="org6ef48a3"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org2ad5378" class="outline-3">
|
||||
<h3 id="org2ad5378"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org251e018">-</a></li>
|
||||
<li><a href="#org238098d">1. Decoding errors</a></li>
|
||||
<li><a href="#org3c15b28">2. Data structure in context</a></li>
|
||||
<li><a href="#orgad56ee4">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org85692e2">4. Get the error</a></li>
|
||||
<li><a href="#orgd0551e5">5. Failing</a></li>
|
||||
<li><a href="#orgc517b90">6. Last error</a>
|
||||
<li><a href="#org8aeb186">-</a></li>
|
||||
<li><a href="#orgb198c30">1. Decoding errors</a></li>
|
||||
<li><a href="#org6399293">2. Data structure in context</a></li>
|
||||
<li><a href="#org0623e05">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org6db02de">4. Get the error</a></li>
|
||||
<li><a href="#org1d59da1">5. Failing</a></li>
|
||||
<li><a href="#org7d97fd0">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9be403">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgccbd568">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf017b93">7. Helper functions for debugging</a>
|
||||
<li><a href="#org7e0d7c5">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb97404">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgf4ea142">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org251e018" class="outline-2">
|
||||
<h2 id="org251e018">-</h2>
|
||||
<div class="outline-text-2" id="text-org251e018">
|
||||
<div id="outline-container-org8aeb186" class="outline-2">
|
||||
<h2 id="org8aeb186">-</h2>
|
||||
<div class="outline-text-2" id="text-org8aeb186">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org29ea229"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="org94efe75"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org8ea9dbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3f4da3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org238098d" class="outline-2">
|
||||
<h2 id="org238098d"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgb198c30" class="outline-2">
|
||||
<h2 id="orgb198c30"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3c15b28" class="outline-2">
|
||||
<h2 id="org3c15b28"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org6399293" class="outline-2">
|
||||
<h2 id="org6399293"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad56ee4" class="outline-2">
|
||||
<h2 id="orgad56ee4"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org0623e05" class="outline-2">
|
||||
<h2 id="org0623e05"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org85692e2" class="outline-2">
|
||||
<h2 id="org85692e2"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org6db02de" class="outline-2">
|
||||
<h2 id="org6db02de"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd0551e5" class="outline-2">
|
||||
<h2 id="orgd0551e5"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org1d59da1" class="outline-2">
|
||||
<h2 id="org1d59da1"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc517b90" class="outline-2">
|
||||
<h2 id="orgc517b90"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org7d97fd0" class="outline-2">
|
||||
<h2 id="org7d97fd0"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd9be403" class="outline-3">
|
||||
<h3 id="orgd9be403"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgccbd568" class="outline-3">
|
||||
<h3 id="orgccbd568"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf017b93" class="outline-2">
|
||||
<h2 id="orgf017b93"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org7e0d7c5" class="outline-2">
|
||||
<h2 id="org7e0d7c5"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb97404" class="outline-3">
|
||||
<h3 id="orgcb97404"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgf4ea142" class="outline-3">
|
||||
<h3 id="orgf4ea142"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org50fc0b9">1. Python</a>
|
||||
<li><a href="#org22501c3">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org04668d9">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgd8f3464">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5b2efb1">2. Fortran</a>
|
||||
<li><a href="#orgf27042a">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org242a7a2">2.1. Checking errors</a></li>
|
||||
<li><a href="#org39c4809">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org907c7d2">2.1. Checking errors</a></li>
|
||||
<li><a href="#org8d50a6f">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50fc0b9" class="outline-2">
|
||||
<h2 id="org50fc0b9"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org22501c3" class="outline-2">
|
||||
<h2 id="org22501c3"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org04668d9" class="outline-3">
|
||||
<h3 id="org04668d9"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgd8f3464" class="outline-3">
|
||||
<h3 id="orgd8f3464"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b2efb1" class="outline-2">
|
||||
<h2 id="org5b2efb1"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgf27042a" class="outline-2">
|
||||
<h2 id="orgf27042a"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org242a7a2" class="outline-3">
|
||||
<h3 id="org242a7a2"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org907c7d2" class="outline-3">
|
||||
<h3 id="org907c7d2"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orgc3c75c3"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgcf4a080"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39c4809" class="outline-3">
|
||||
<h3 id="org39c4809"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org8d50a6f" class="outline-3">
|
||||
<h3 id="org8d50a6f"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,44 +333,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgadd83fb">1. Context</a>
|
||||
<li><a href="#org4100f24">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5099e0">1.1. Data structure</a></li>
|
||||
<li><a href="#org4196f81">1.2. Access functions</a></li>
|
||||
<li><a href="#org7426591">1.1. Data structure</a></li>
|
||||
<li><a href="#orge69538b">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb620258">2. Computation</a>
|
||||
<li><a href="#orgd84bf3b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9ff360b">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgd1e403b">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2debbaa">2.1.1. Get</a></li>
|
||||
<li><a href="#orgffa7931">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4164b3e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7d15c4f">2.1.4. Test</a></li>
|
||||
<li><a href="#org6870328">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd77e069">2.1.2. Provide</a></li>
|
||||
<li><a href="#org391c295">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgade5de7">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f0f643">2.2. Potential energy</a>
|
||||
<li><a href="#org164717c">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb60ffe0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd5ceadb">2.2.2. Provide</a></li>
|
||||
<li><a href="#org00fd2ea">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org69d8956">2.2.4. Test</a></li>
|
||||
<li><a href="#orgbf582f8">2.2.1. Get</a></li>
|
||||
<li><a href="#orgad6031c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org28196fc">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org239c4a8">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ad8957">2.3. Local energy</a>
|
||||
<li><a href="#org195082b">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1594c8">2.3.1. Get</a></li>
|
||||
<li><a href="#org476c1db">2.3.2. Provide</a></li>
|
||||
<li><a href="#org05930a6">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5d82507">2.3.4. Test</a></li>
|
||||
<li><a href="#org2a1fe22">2.3.1. Get</a></li>
|
||||
<li><a href="#org0f7bcab">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgd841454">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org18c3695">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4bbeb0b">2.4. Drift vector</a>
|
||||
<li><a href="#org6673ebe">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org433763c">2.4.1. Get</a></li>
|
||||
<li><a href="#org5a82dd2">2.4.2. Provide</a></li>
|
||||
<li><a href="#org48dedd6">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgd31ba00">2.4.4. Test</a></li>
|
||||
<li><a href="#orgdfa032c">2.4.1. Get</a></li>
|
||||
<li><a href="#org89d18fd">2.4.2. Provide</a></li>
|
||||
<li><a href="#org7d1df82">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org2107d44">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadd83fb" class="outline-2">
|
||||
<h2 id="orgadd83fb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4100f24" class="outline-2">
|
||||
<h2 id="org4100f24"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -453,8 +453,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5099e0" class="outline-3">
|
||||
<h3 id="orgf5099e0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7426591" class="outline-3">
|
||||
<h3 id="org7426591"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,8 +488,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4196f81" class="outline-3">
|
||||
<h3 id="org4196f81"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge69538b" class="outline-3">
|
||||
<h3 id="orge69538b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -504,12 +504,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb620258" class="outline-2">
|
||||
<h2 id="orgb620258"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd84bf3b" class="outline-2">
|
||||
<h2 id="orgd84bf3b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9ff360b" class="outline-3">
|
||||
<h3 id="org9ff360b"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgd1e403b" class="outline-3">
|
||||
<h3 id="orgd1e403b"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -533,8 +533,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2debbaa" class="outline-4">
|
||||
<h4 id="org2debbaa"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6870328" class="outline-4">
|
||||
<h4 id="org6870328"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -543,14 +543,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffa7931" class="outline-4">
|
||||
<h4 id="orgffa7931"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd77e069" class="outline-4">
|
||||
<h4 id="orgd77e069"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4164b3e" class="outline-4">
|
||||
<h4 id="org4164b3e"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org391c295" class="outline-4">
|
||||
<h4 id="org391c295"><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="orgdde807b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb00f45d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -779,12 +779,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d15c4f" class="outline-4">
|
||||
<h4 id="org7d15c4f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgade5de7" class="outline-4">
|
||||
<h4 id="orgade5de7"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1f0f643" class="outline-3">
|
||||
<h3 id="org1f0f643"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org164717c" class="outline-3">
|
||||
<h3 id="org164717c"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -820,8 +820,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb60ffe0" class="outline-4">
|
||||
<h4 id="orgb60ffe0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbf582f8" class="outline-4">
|
||||
<h4 id="orgbf582f8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -830,14 +830,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5ceadb" class="outline-4">
|
||||
<h4 id="orgd5ceadb"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgad6031c" class="outline-4">
|
||||
<h4 id="orgad6031c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00fd2ea" class="outline-4">
|
||||
<h4 id="org00fd2ea"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org28196fc" class="outline-4">
|
||||
<h4 id="org28196fc"><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="orgb80b26e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc9a417b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69d8956" class="outline-4">
|
||||
<h4 id="org69d8956"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org239c4a8" class="outline-4">
|
||||
<h4 id="org239c4a8"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4ad8957" class="outline-3">
|
||||
<h3 id="org4ad8957"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org195082b" class="outline-3">
|
||||
<h3 id="org195082b"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -983,8 +983,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd1594c8" class="outline-4">
|
||||
<h4 id="orgd1594c8"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2a1fe22" class="outline-4">
|
||||
<h4 id="org2a1fe22"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -993,14 +993,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org476c1db" class="outline-4">
|
||||
<h4 id="org476c1db"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org0f7bcab" class="outline-4">
|
||||
<h4 id="org0f7bcab"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05930a6" class="outline-4">
|
||||
<h4 id="org05930a6"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgd841454" class="outline-4">
|
||||
<h4 id="orgd841454"><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="org8879b45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1580feb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1096,12 +1096,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d82507" class="outline-4">
|
||||
<h4 id="org5d82507"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org18c3695" class="outline-4">
|
||||
<h4 id="org18c3695"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4bbeb0b" class="outline-3">
|
||||
<h3 id="org4bbeb0b"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org6673ebe" class="outline-3">
|
||||
<h3 id="org6673ebe"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1115,8 +1115,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org433763c" class="outline-4">
|
||||
<h4 id="org433763c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdfa032c" class="outline-4">
|
||||
<h4 id="orgdfa032c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1125,14 +1125,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a82dd2" class="outline-4">
|
||||
<h4 id="org5a82dd2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org89d18fd" class="outline-4">
|
||||
<h4 id="org89d18fd"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48dedd6" class="outline-4">
|
||||
<h4 id="org48dedd6"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org7d1df82" class="outline-4">
|
||||
<h4 id="org7d1df82"><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="orge82ae95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58ebc8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,15 +1353,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd31ba00" class="outline-4">
|
||||
<h4 id="orgd31ba00"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org2107d44" class="outline-4">
|
||||
<h4 id="org2107d44"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org31bba88">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6234de7">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org89a4588">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org6364ddb">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgf586e2f">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org1579f3d">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgafd931b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org411a848">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31bba88" class="outline-2">
|
||||
<h2 id="org31bba88"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgf586e2f" class="outline-2">
|
||||
<h2 id="orgf586e2f"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6234de7" class="outline-2">
|
||||
<h2 id="org6234de7"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org1579f3d" class="outline-2">
|
||||
<h2 id="org1579f3d"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89a4588" class="outline-2">
|
||||
<h2 id="org89a4588"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgafd931b" class="outline-2">
|
||||
<h2 id="orgafd931b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6364ddb" class="outline-2">
|
||||
<h2 id="org6364ddb"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org411a848" class="outline-2">
|
||||
<h2 id="org411a848"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5ef4f5b">1. Context</a>
|
||||
<li><a href="#org7ecb298">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf851c9">1.1. Data structure</a></li>
|
||||
<li><a href="#org7a81c64">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgedae892">1.3. Access functions</a>
|
||||
<li><a href="#org8a8d2ec">1.1. Data structure</a></li>
|
||||
<li><a href="#org4cd7405">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgea1621f">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7364be4">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orga20b21b">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89d9988">1.4. Update</a>
|
||||
<li><a href="#org1cd92f2">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0c6af0">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#orgfaf25b8">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcf41d6">2. Computation</a>
|
||||
<li><a href="#org527ea67">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6a907ce">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org6fbfdca">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org8f9e394">2.1.1. Get</a></li>
|
||||
<li><a href="#org3cc7c8c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf6fd7f0">2.1.3. Compute</a></li>
|
||||
<li><a href="#org680beb2">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org63c90a3">2.1.1. Get</a></li>
|
||||
<li><a href="#org667ad2d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0f40efa">2.1.3. Compute</a></li>
|
||||
<li><a href="#org46c4b38">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga75a702">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org30b979f">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org351d5d0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgec59b66">2.2.2. Provide</a></li>
|
||||
<li><a href="#org23dbc7c">2.2.3. Compute</a></li>
|
||||
<li><a href="#org1ad1c3d">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org95ce2f2">2.2.1. Get</a></li>
|
||||
<li><a href="#orgac17e03">2.2.2. Provide</a></li>
|
||||
<li><a href="#org40832ab">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgac0dbd9">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf262430">2.3. Test</a></li>
|
||||
<li><a href="#orgd793efe">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ef4f5b" class="outline-2">
|
||||
<h2 id="org5ef4f5b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7ecb298" class="outline-2">
|
||||
<h2 id="org7ecb298"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf851c9" class="outline-3">
|
||||
<h3 id="orgbf851c9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8a8d2ec" class="outline-3">
|
||||
<h3 id="org8a8d2ec"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a81c64" class="outline-3">
|
||||
<h3 id="org7a81c64"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4cd7405" class="outline-3">
|
||||
<h3 id="org4cd7405"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedae892" class="outline-3">
|
||||
<h3 id="orgedae892"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgea1621f" class="outline-3">
|
||||
<h3 id="orgea1621f"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7364be4" class="outline-4">
|
||||
<h4 id="org7364be4"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orga20b21b" class="outline-4">
|
||||
<h4 id="orga20b21b"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89d9988" class="outline-3">
|
||||
<h3 id="org89d9988"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org1cd92f2" class="outline-3">
|
||||
<h3 id="org1cd92f2"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0c6af0" class="outline-4">
|
||||
<h4 id="orgd0c6af0"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgfaf25b8" class="outline-4">
|
||||
<h4 id="orgfaf25b8"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcf41d6" class="outline-2">
|
||||
<h2 id="orgfcf41d6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org527ea67" class="outline-2">
|
||||
<h2 id="org527ea67"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6a907ce" class="outline-3">
|
||||
<h3 id="org6a907ce"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org6fbfdca" class="outline-3">
|
||||
<h3 id="org6fbfdca"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org8f9e394" class="outline-4">
|
||||
<h4 id="org8f9e394"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org63c90a3" class="outline-4">
|
||||
<h4 id="org63c90a3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cc7c8c" class="outline-4">
|
||||
<h4 id="org3cc7c8c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org667ad2d" class="outline-4">
|
||||
<h4 id="org667ad2d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6fd7f0" class="outline-4">
|
||||
<h4 id="orgf6fd7f0"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org0f40efa" class="outline-4">
|
||||
<h4 id="org0f40efa"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org2f509b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe2b481" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org680beb2" class="outline-4">
|
||||
<h4 id="org680beb2"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org46c4b38" class="outline-4">
|
||||
<h4 id="org46c4b38"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga75a702" class="outline-3">
|
||||
<h3 id="orga75a702"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org30b979f" class="outline-3">
|
||||
<h3 id="org30b979f"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org351d5d0" class="outline-4">
|
||||
<h4 id="org351d5d0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org95ce2f2" class="outline-4">
|
||||
<h4 id="org95ce2f2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec59b66" class="outline-4">
|
||||
<h4 id="orgec59b66"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgac17e03" class="outline-4">
|
||||
<h4 id="orgac17e03"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23dbc7c" class="outline-4">
|
||||
<h4 id="org23dbc7c"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org40832ab" class="outline-4">
|
||||
<h4 id="org40832ab"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4091fa2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7014408" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ad1c3d" class="outline-4">
|
||||
<h4 id="org1ad1c3d"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgac0dbd9" class="outline-4">
|
||||
<h4 id="orgac0dbd9"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf262430" class="outline-3">
|
||||
<h3 id="orgf262430"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-orgd793efe" class="outline-3">
|
||||
<h3 id="orgd793efe"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9ecabd3">1. Context</a>
|
||||
<li><a href="#orgc6ff253">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2e58e3">1.1. Data structure</a></li>
|
||||
<li><a href="#org8b0528d">1.2. Access functions</a></li>
|
||||
<li><a href="#org8814f86">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org67f3aa5">1.4. Test</a></li>
|
||||
<li><a href="#orgf53c2ca">1.1. Data structure</a></li>
|
||||
<li><a href="#org82cb65b">1.2. Access functions</a></li>
|
||||
<li><a href="#org2a74832">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4c650bf">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org987b357">2. Computation</a>
|
||||
<li><a href="#org6140402">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6b55e13">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org17b2132">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc3f41c">2.1.1. Get</a></li>
|
||||
<li><a href="#org459653d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8f8f4d3">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb590841">2.1.1. Get</a></li>
|
||||
<li><a href="#org00ebd59">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4bedc7a">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2977c5b">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org58e61fb">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgaeae950">2.2.1. Get</a></li>
|
||||
<li><a href="#org0f26587">2.2.2. Compute</a></li>
|
||||
<li><a href="#org111cdf3">2.2.3. Test</a></li>
|
||||
<li><a href="#orgab98fa3">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb30a78c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgeb63166">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ecabd3" class="outline-2">
|
||||
<h2 id="org9ecabd3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc6ff253" class="outline-2">
|
||||
<h2 id="orgc6ff253"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2e58e3" class="outline-3">
|
||||
<h3 id="orgf2e58e3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf53c2ca" class="outline-3">
|
||||
<h3 id="orgf53c2ca"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b0528d" class="outline-3">
|
||||
<h3 id="org8b0528d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org82cb65b" class="outline-3">
|
||||
<h3 id="org82cb65b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8814f86" class="outline-3">
|
||||
<h3 id="org8814f86"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2a74832" class="outline-3">
|
||||
<h3 id="org2a74832"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67f3aa5" class="outline-3">
|
||||
<h3 id="org67f3aa5"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4c650bf" class="outline-3">
|
||||
<h3 id="org4c650bf"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org987b357" class="outline-2">
|
||||
<h2 id="org987b357"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6140402" class="outline-2">
|
||||
<h2 id="org6140402"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b55e13" class="outline-3">
|
||||
<h3 id="org6b55e13"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org17b2132" class="outline-3">
|
||||
<h3 id="org17b2132"><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-orgfc3f41c" class="outline-4">
|
||||
<h4 id="orgfc3f41c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb590841" class="outline-4">
|
||||
<h4 id="orgb590841"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org459653d" class="outline-4">
|
||||
<h4 id="org459653d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org00ebd59" class="outline-4">
|
||||
<h4 id="org00ebd59"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1c192f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8054a1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f8f4d3" class="outline-4">
|
||||
<h4 id="org8f8f4d3"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org4bedc7a" class="outline-4">
|
||||
<h4 id="org4bedc7a"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2977c5b" class="outline-3">
|
||||
<h3 id="org2977c5b"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org58e61fb" class="outline-3">
|
||||
<h3 id="org58e61fb"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaeae950" class="outline-4">
|
||||
<h4 id="orgaeae950"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgab98fa3" class="outline-4">
|
||||
<h4 id="orgab98fa3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f26587" class="outline-4">
|
||||
<h4 id="org0f26587"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb30a78c" class="outline-4">
|
||||
<h4 id="orgb30a78c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orged9e141" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd51184f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org111cdf3" class="outline-4">
|
||||
<h4 id="org111cdf3"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgeb63166" class="outline-4">
|
||||
<h4 id="orgeb63166"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<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="#org345b31d">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org6e7e67c">2. Precision</a></li>
|
||||
<li><a href="#orgd87a8a0">3. Range</a></li>
|
||||
<li><a href="#org316b9b3">4. Helper functions</a></li>
|
||||
<li><a href="#org1f39793">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgf72e621">2. Precision</a></li>
|
||||
<li><a href="#org0bddb8a">3. Range</a></li>
|
||||
<li><a href="#org9c426b5">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org345b31d" class="outline-2">
|
||||
<h2 id="org345b31d"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org1f39793" class="outline-2">
|
||||
<h2 id="org1f39793"><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="orgd25b8f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc41ccb4" 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-org6e7e67c" class="outline-2">
|
||||
<h2 id="org6e7e67c"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgf72e621" class="outline-2">
|
||||
<h2 id="orgf72e621"><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-orgd87a8a0" class="outline-2">
|
||||
<h2 id="orgd87a8a0"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org0bddb8a" class="outline-2">
|
||||
<h2 id="org0bddb8a"><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-org316b9b3" class="outline-2">
|
||||
<h2 id="org316b9b3"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org9c426b5" class="outline-2">
|
||||
<h2 id="org9c426b5"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd5f6e27">1. Context</a>
|
||||
<li><a href="#org6f742ae">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org110ed4f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf7bdc79">1.2. Access functions</a>
|
||||
<li><a href="#org0ac54b0">1.1. Data structure</a></li>
|
||||
<li><a href="#org426dbbf">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4f48ba0">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org4580fd3">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org77bc5b8">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org4e900c4">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea0e751">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6b525d7">1.4. Test</a></li>
|
||||
<li><a href="#org3a70ade">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga5423e9">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5f6e27" class="outline-2">
|
||||
<h2 id="orgd5f6e27"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6f742ae" class="outline-2">
|
||||
<h2 id="org6f742ae"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org110ed4f" class="outline-3">
|
||||
<h3 id="org110ed4f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0ac54b0" class="outline-3">
|
||||
<h3 id="org0ac54b0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7bdc79" class="outline-3">
|
||||
<h3 id="orgf7bdc79"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org426dbbf" class="outline-3">
|
||||
<h3 id="org426dbbf"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f48ba0" class="outline-4">
|
||||
<h4 id="org4f48ba0"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org77bc5b8" class="outline-4">
|
||||
<h4 id="org77bc5b8"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4580fd3" class="outline-4">
|
||||
<h4 id="org4580fd3"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org4e900c4" class="outline-4">
|
||||
<h4 id="org4e900c4"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgea0e751" class="outline-3">
|
||||
<h3 id="orgea0e751"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3a70ade" class="outline-3">
|
||||
<h3 id="org3a70ade"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6b525d7" class="outline-3">
|
||||
<h3 id="org6b525d7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga5423e9" class="outline-3">
|
||||
<h3 id="orga5423e9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -695,7 +695,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<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="#orgf2bd7c0">1. Headers</a></li>
|
||||
<li><a href="#org47bef41">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org10aedcb">1. Headers</a></li>
|
||||
<li><a href="#orgd812f80">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orge6c28cc">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org4a0dc72">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org79a1b64">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgda7afea">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdc60acf">2.1.3. C source</a></li>
|
||||
<li><a href="#org81aed9e">2.1.4. Performance</a></li>
|
||||
<li><a href="#org4c7b5f8">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2371048">2.1.2. C header</a></li>
|
||||
<li><a href="#org65dafb0">2.1.3. C source</a></li>
|
||||
<li><a href="#org1afdd56">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc1cf345">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgc9c9abb">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org2d4489f">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orga60a90b">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga21f5e4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb0be85d">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf201d3a">3.1.3. C source</a></li>
|
||||
<li><a href="#orgd1ec427">3.1.4. Performance</a></li>
|
||||
<li><a href="#org6ca034a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga4f4f9c">3.1.2. C header</a></li>
|
||||
<li><a href="#org51e8fcf">3.1.3. C source</a></li>
|
||||
<li><a href="#org46b8ae7">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c45188">4. Woodbury 3x3</a>
|
||||
<li><a href="#org13dde2a">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orge4d0e1d">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgeed1d47">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfe81949">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org84d1def">4.1.2. C header</a></li>
|
||||
<li><a href="#orgff7f501">4.1.3. C source</a></li>
|
||||
<li><a href="#org2028a34">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgb7345fb">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org115f2cc">4.1.2. C header</a></li>
|
||||
<li><a href="#org60722ec">4.1.3. C source</a></li>
|
||||
<li><a href="#org9b7c55d">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c74377">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org7b32b10">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb78c4b">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgef1105d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org44c6de0">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org990fd47">5.1.2. C header</a></li>
|
||||
<li><a href="#org9765674">5.1.3. C source</a></li>
|
||||
<li><a href="#org48c4210">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgad47c54">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc83b763">5.1.2. C header</a></li>
|
||||
<li><a href="#orgab0f313">5.1.3. C source</a></li>
|
||||
<li><a href="#org29a840b">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61a08c9">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org41a1591">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgd14160b">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgfa38e97">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7f252fa">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org0016dd3">6.1.2. C header</a></li>
|
||||
<li><a href="#org13fcc82">6.1.3. C source</a></li>
|
||||
<li><a href="#orge78f468">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org8e34579">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfd00547">6.1.2. C header</a></li>
|
||||
<li><a href="#orge49ff6d">6.1.3. C source</a></li>
|
||||
<li><a href="#org6cbce7b">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10e2815">7. Helper Functions</a>
|
||||
<li><a href="#orgc6a5f11">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5ced731">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org43fb689">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8822226">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgde43e9f">7.1.2. C header</a></li>
|
||||
<li><a href="#orga89815b">7.1.3. C source</a></li>
|
||||
<li><a href="#org90bfd43">7.1.4. Performance</a></li>
|
||||
<li><a href="#org47b687a">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfd67742">7.1.2. C header</a></li>
|
||||
<li><a href="#orgceae4d1">7.1.3. C source</a></li>
|
||||
<li><a href="#org40d95af">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92d9fc3">8. End of files</a></li>
|
||||
<li><a href="#orgb4f017d">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2bd7c0" class="outline-2">
|
||||
<h2 id="orgf2bd7c0"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org10aedcb" class="outline-2">
|
||||
<h2 id="org10aedcb"><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-org47bef41" class="outline-2">
|
||||
<h2 id="org47bef41"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgd812f80" class="outline-2">
|
||||
<h2 id="orgd812f80"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge6c28cc" class="outline-3">
|
||||
<h3 id="orge6c28cc"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org4a0dc72" class="outline-3">
|
||||
<h3 id="org4a0dc72"><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="orgcb37704" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc29fc2e" 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-org79a1b64" class="outline-4">
|
||||
<h4 id="org79a1b64"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4c7b5f8" class="outline-4">
|
||||
<h4 id="org4c7b5f8"><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-orgda7afea" class="outline-4">
|
||||
<h4 id="orgda7afea"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2371048" class="outline-4">
|
||||
<h4 id="org2371048"><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-orgdc60acf" class="outline-4">
|
||||
<h4 id="orgdc60acf"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org65dafb0" class="outline-4">
|
||||
<h4 id="org65dafb0"><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-org81aed9e" class="outline-4">
|
||||
<h4 id="org81aed9e"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1afdd56" class="outline-4">
|
||||
<h4 id="org1afdd56"><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-orgc1cf345" class="outline-2">
|
||||
<h2 id="orgc1cf345"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgc9c9abb" class="outline-2">
|
||||
<h2 id="orgc9c9abb"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2d4489f" class="outline-3">
|
||||
<h3 id="org2d4489f"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orga60a90b" class="outline-3">
|
||||
<h3 id="orga60a90b"><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="orgce0b6a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4042113" 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-orga21f5e4" class="outline-4">
|
||||
<h4 id="orga21f5e4"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6ca034a" class="outline-4">
|
||||
<h4 id="org6ca034a"><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-orgb0be85d" class="outline-4">
|
||||
<h4 id="orgb0be85d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga4f4f9c" class="outline-4">
|
||||
<h4 id="orga4f4f9c"><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-orgf201d3a" class="outline-4">
|
||||
<h4 id="orgf201d3a"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org51e8fcf" class="outline-4">
|
||||
<h4 id="org51e8fcf"><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-orgd1ec427" class="outline-4">
|
||||
<h4 id="orgd1ec427"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org46b8ae7" class="outline-4">
|
||||
<h4 id="org46b8ae7"><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-org0c45188" class="outline-2">
|
||||
<h2 id="org0c45188"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org13dde2a" class="outline-2">
|
||||
<h2 id="org13dde2a"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orge4d0e1d" class="outline-3">
|
||||
<h3 id="orge4d0e1d"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgeed1d47" class="outline-3">
|
||||
<h3 id="orgeed1d47"><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="orga9c59be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb219fd0" 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-orgfe81949" class="outline-4">
|
||||
<h4 id="orgfe81949"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb7345fb" class="outline-4">
|
||||
<h4 id="orgb7345fb"><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-org84d1def" class="outline-4">
|
||||
<h4 id="org84d1def"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org115f2cc" class="outline-4">
|
||||
<h4 id="org115f2cc"><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-orgff7f501" class="outline-4">
|
||||
<h4 id="orgff7f501"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org60722ec" class="outline-4">
|
||||
<h4 id="org60722ec"><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-org2028a34" class="outline-4">
|
||||
<h4 id="org2028a34"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org9b7c55d" class="outline-4">
|
||||
<h4 id="org9b7c55d"><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-org1c74377" class="outline-2">
|
||||
<h2 id="org1c74377"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org7b32b10" class="outline-2">
|
||||
<h2 id="org7b32b10"><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-orgdb78c4b" class="outline-3">
|
||||
<h3 id="orgdb78c4b"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgef1105d" class="outline-3">
|
||||
<h3 id="orgef1105d"><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="orgb8d9042" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d2bf43" 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-org44c6de0" class="outline-4">
|
||||
<h4 id="org44c6de0"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgad47c54" class="outline-4">
|
||||
<h4 id="orgad47c54"><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-org990fd47" class="outline-4">
|
||||
<h4 id="org990fd47"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc83b763" class="outline-4">
|
||||
<h4 id="orgc83b763"><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-org9765674" class="outline-4">
|
||||
<h4 id="org9765674"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgab0f313" class="outline-4">
|
||||
<h4 id="orgab0f313"><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-org48c4210" class="outline-4">
|
||||
<h4 id="org48c4210"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org29a840b" class="outline-4">
|
||||
<h4 id="org29a840b"><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-org61a08c9" class="outline-2">
|
||||
<h2 id="org61a08c9"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org41a1591" class="outline-2">
|
||||
<h2 id="org41a1591"><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-orgd14160b" class="outline-3">
|
||||
<h3 id="orgd14160b"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgfa38e97" class="outline-3">
|
||||
<h3 id="orgfa38e97"><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="orgac07fca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41cbf60" 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-org7f252fa" class="outline-4">
|
||||
<h4 id="org7f252fa"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8e34579" class="outline-4">
|
||||
<h4 id="org8e34579"><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-org0016dd3" class="outline-4">
|
||||
<h4 id="org0016dd3"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgfd00547" class="outline-4">
|
||||
<h4 id="orgfd00547"><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-org13fcc82" class="outline-4">
|
||||
<h4 id="org13fcc82"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge49ff6d" class="outline-4">
|
||||
<h4 id="orge49ff6d"><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-orge78f468" class="outline-4">
|
||||
<h4 id="orge78f468"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org6cbce7b" class="outline-4">
|
||||
<h4 id="org6cbce7b"><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-org10e2815" class="outline-2">
|
||||
<h2 id="org10e2815"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgc6a5f11" class="outline-2">
|
||||
<h2 id="orgc6a5f11"><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-org5ced731" class="outline-3">
|
||||
<h3 id="org5ced731"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org43fb689" class="outline-3">
|
||||
<h3 id="org43fb689"><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="orge0d7b46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c318c1" 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-org8822226" class="outline-4">
|
||||
<h4 id="org8822226"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org47b687a" class="outline-4">
|
||||
<h4 id="org47b687a"><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-orgde43e9f" class="outline-4">
|
||||
<h4 id="orgde43e9f"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgfd67742" class="outline-4">
|
||||
<h4 id="orgfd67742"><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-orga89815b" class="outline-4">
|
||||
<h4 id="orga89815b"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgceae4d1" class="outline-4">
|
||||
<h4 id="orgceae4d1"><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-org90bfd43" class="outline-4">
|
||||
<h4 id="org90bfd43"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org40d95af" class="outline-4">
|
||||
<h4 id="org40d95af"><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-org92d9fc3" class="outline-2">
|
||||
<h2 id="org92d9fc3"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgb4f017d" class="outline-2">
|
||||
<h2 id="orgb4f017d"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<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="#org5455832">1. CHBrClF</a>
|
||||
<li><a href="#org1ded75a">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org922958f">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd25b9ec">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgd59738f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgab16b2a">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org9f26d43">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org84bb44a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org468452f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org694ca4a">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a66032">2. N2</a>
|
||||
<li><a href="#org2cfbd44">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org4e44321">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgcc61002">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6dc6599">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org175ca84">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org51dfe23">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org2ab0511">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5455832" class="outline-2">
|
||||
<h2 id="org5455832"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org1ded75a" class="outline-2">
|
||||
<h2 id="org1ded75a"><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-org922958f" class="outline-3">
|
||||
<h3 id="org922958f"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org9f26d43" class="outline-3">
|
||||
<h3 id="org9f26d43"><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-orgd25b9ec" class="outline-3">
|
||||
<h3 id="orgd25b9ec"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org84bb44a" class="outline-3">
|
||||
<h3 id="org84bb44a"><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-orgd59738f" class="outline-3">
|
||||
<h3 id="orgd59738f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org468452f" class="outline-3">
|
||||
<h3 id="org468452f"><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-orgab16b2a" class="outline-3">
|
||||
<h3 id="orgab16b2a"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org694ca4a" class="outline-3">
|
||||
<h3 id="org694ca4a"><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-org5a66032" class="outline-2">
|
||||
<h2 id="org5a66032"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2cfbd44" class="outline-2">
|
||||
<h2 id="org2cfbd44"><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-org4e44321" class="outline-3">
|
||||
<h3 id="org4e44321"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org175ca84" class="outline-3">
|
||||
<h3 id="org175ca84"><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-orgcc61002" class="outline-3">
|
||||
<h3 id="orgcc61002"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org51dfe23" class="outline-3">
|
||||
<h3 id="org51dfe23"><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-org6dc6599" class="outline-3">
|
||||
<h3 id="org6dc6599"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org2ab0511" class="outline-3">
|
||||
<h3 id="org2ab0511"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<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="#org037312c">1. Local functions</a>
|
||||
<li><a href="#org16cff72">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4755c3">1.1. Open file</a></li>
|
||||
<li><a href="#orgf70d3ef">1.2. Electron</a></li>
|
||||
<li><a href="#org021325b">1.3. Nucleus</a>
|
||||
<li><a href="#orgbd25a97">1.1. Open file</a></li>
|
||||
<li><a href="#orga0e0740">1.2. Electron</a></li>
|
||||
<li><a href="#org652a976">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgae6785d">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orga0b3942">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org7d69a83">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgec65b65">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org27b574b">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org0b4e227">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org99891f6">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org8c833df">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orga54717d">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf031d6b">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org211bd4d">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org97bbf62">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org771e8a2">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb22312a">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org338558a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org4de079c">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org922fda0">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org26d5f6e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge2739e0">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org4cf520f">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org8d538c1">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org3a9a17b">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org7220034">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgc24664e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org21c74ed">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org764093f">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org4cae0f3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orga434286">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org93873c1">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org40de5ce">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org2643ed9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgc462a74">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org4dc9b4d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orge592fa1">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgcd99af8">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orge56a3e4">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d6fd98">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgb76925b">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org18671b3">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd9bd7dc">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org35b928b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4bb0e07">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c555f5">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgb26240f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org863acc1">2. Read everything</a></li>
|
||||
<li><a href="#org1597fef">3. Test</a>
|
||||
<li><a href="#orgf89f45e">2. Read everything</a></li>
|
||||
<li><a href="#orgb01845a">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org657fa1f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org1d7d0e2">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgbbd072e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org1bd8ffa">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org15688f7">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org128023e">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgd8082ab">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org98e577b">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-org037312c" class="outline-2">
|
||||
<h2 id="org037312c"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org16cff72" class="outline-2">
|
||||
<h2 id="org16cff72"><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-orgf4755c3" class="outline-3">
|
||||
<h3 id="orgf4755c3"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgbd25a97" class="outline-3">
|
||||
<h3 id="orgbd25a97"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf70d3ef" class="outline-3">
|
||||
<h3 id="orgf70d3ef"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orga0e0740" class="outline-3">
|
||||
<h3 id="orga0e0740"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -481,8 +481,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org021325b" class="outline-3">
|
||||
<h3 id="org021325b"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org652a976" class="outline-3">
|
||||
<h3 id="org652a976"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -502,8 +502,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae6785d" class="outline-4">
|
||||
<h4 id="orgae6785d"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgec65b65" class="outline-4">
|
||||
<h4 id="orgec65b65"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -526,8 +526,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0b3942" class="outline-4">
|
||||
<h4 id="orga0b3942"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org27b574b" class="outline-4">
|
||||
<h4 id="org27b574b"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -567,8 +567,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d69a83" class="outline-4">
|
||||
<h4 id="org7d69a83"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org0b4e227" class="outline-4">
|
||||
<h4 id="org0b4e227"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -623,8 +623,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99891f6" class="outline-3">
|
||||
<h3 id="org99891f6"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org8c833df" class="outline-3">
|
||||
<h3 id="org8c833df"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -650,8 +650,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga54717d" class="outline-4">
|
||||
<h4 id="orga54717d"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org7220034" class="outline-4">
|
||||
<h4 id="org7220034"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -682,8 +682,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf031d6b" class="outline-4">
|
||||
<h4 id="orgf031d6b"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgc24664e" class="outline-4">
|
||||
<h4 id="orgc24664e"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -707,8 +707,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org211bd4d" class="outline-4">
|
||||
<h4 id="org211bd4d"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org21c74ed" class="outline-4">
|
||||
<h4 id="org21c74ed"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -732,8 +732,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97bbf62" class="outline-4">
|
||||
<h4 id="org97bbf62"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org764093f" class="outline-4">
|
||||
<h4 id="org764093f"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -757,8 +757,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org771e8a2" class="outline-4">
|
||||
<h4 id="org771e8a2"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org4cae0f3" class="outline-4">
|
||||
<h4 id="org4cae0f3"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -838,8 +838,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb22312a" class="outline-4">
|
||||
<h4 id="orgb22312a"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orga434286" class="outline-4">
|
||||
<h4 id="orga434286"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -924,8 +924,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org338558a" class="outline-4">
|
||||
<h4 id="org338558a"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org93873c1" class="outline-4">
|
||||
<h4 id="org93873c1"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -970,8 +970,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4de079c" class="outline-4">
|
||||
<h4 id="org4de079c"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org40de5ce" class="outline-4">
|
||||
<h4 id="org40de5ce"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1055,8 +1055,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org922fda0" class="outline-4">
|
||||
<h4 id="org922fda0"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org2643ed9" class="outline-4">
|
||||
<h4 id="org2643ed9"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1136,8 +1136,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26d5f6e" class="outline-4">
|
||||
<h4 id="org26d5f6e"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgc462a74" class="outline-4">
|
||||
<h4 id="orgc462a74"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1182,8 +1182,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2739e0" class="outline-4">
|
||||
<h4 id="orge2739e0"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org4dc9b4d" class="outline-4">
|
||||
<h4 id="org4dc9b4d"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1228,8 +1228,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cf520f" class="outline-4">
|
||||
<h4 id="org4cf520f"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orge592fa1" class="outline-4">
|
||||
<h4 id="orge592fa1"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1274,8 +1274,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d538c1" class="outline-4">
|
||||
<h4 id="org8d538c1"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgcd99af8" class="outline-4">
|
||||
<h4 id="orgcd99af8"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1320,8 +1320,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a9a17b" class="outline-4">
|
||||
<h4 id="org3a9a17b"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orge56a3e4" class="outline-4">
|
||||
<h4 id="orge56a3e4"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1376,8 +1376,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8d6fd98" class="outline-3">
|
||||
<h3 id="org8d6fd98"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb76925b" class="outline-3">
|
||||
<h3 id="orgb76925b"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1403,8 +1403,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18671b3" class="outline-4">
|
||||
<h4 id="org18671b3"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org35b928b" class="outline-4">
|
||||
<h4 id="org35b928b"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1427,8 +1427,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9bd7dc" class="outline-4">
|
||||
<h4 id="orgd9bd7dc"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4bb0e07" class="outline-4">
|
||||
<h4 id="org4bb0e07"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1477,12 +1477,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c555f5" class="outline-3">
|
||||
<h3 id="org2c555f5"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgb26240f" class="outline-3">
|
||||
<h3 id="orgb26240f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org863acc1" class="outline-2">
|
||||
<h2 id="org863acc1"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgf89f45e" class="outline-2">
|
||||
<h2 id="orgf89f45e"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1557,8 +1557,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1597fef" class="outline-2">
|
||||
<h2 id="org1597fef"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgb01845a" class="outline-2">
|
||||
<h2 id="orgb01845a"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1582,8 +1582,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org657fa1f" class="outline-4">
|
||||
<h4 id="org657fa1f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org15688f7" class="outline-4">
|
||||
<h4 id="org15688f7"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d7d0e2" class="outline-4">
|
||||
<h4 id="org1d7d0e2"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org128023e" class="outline-4">
|
||||
<h4 id="org128023e"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1642,8 +1642,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbd072e" class="outline-4">
|
||||
<h4 id="orgbbd072e"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgd8082ab" class="outline-4">
|
||||
<h4 id="orgd8082ab"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1751,8 +1751,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bd8ffa" class="outline-4">
|
||||
<h4 id="org1bd8ffa"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org98e577b" class="outline-4">
|
||||
<h4 id="org98e577b"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1783,7 +1783,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<!-- 2022-11-16 Wed 22:03 -->
|
||||
<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="#orgb224c41">1. Verificarlo probes</a>
|
||||
<li><a href="#orgf957646">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org0d236d2">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org82cc767">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orge7511d3">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org791d8df">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgab20742">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0c83f8b">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org86503a4">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orga8defcf">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgb246801">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org9424cbf">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="#org8e37db0">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org18daf7f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb224c41" class="outline-2">
|
||||
<h2 id="orgb224c41"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgf957646" class="outline-2">
|
||||
<h2 id="orgf957646"><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-org0d236d2" class="outline-3">
|
||||
<h3 id="org0d236d2"><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-org0c83f8b" class="outline-3">
|
||||
<h3 id="org0c83f8b"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82cc767" class="outline-3">
|
||||
<h3 id="org82cc767"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org86503a4" class="outline-3">
|
||||
<h3 id="org86503a4"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7511d3" class="outline-3">
|
||||
<h3 id="orge7511d3"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orga8defcf" class="outline-3">
|
||||
<h3 id="orga8defcf"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org791d8df" class="outline-3">
|
||||
<h3 id="org791d8df"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgb246801" class="outline-3">
|
||||
<h3 id="orgb246801"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab20742" class="outline-3">
|
||||
<h3 id="orgab20742"><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-org9424cbf" class="outline-3">
|
||||
<h3 id="org9424cbf"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e37db0" class="outline-2">
|
||||
<h2 id="org8e37db0"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org18daf7f" class="outline-2">
|
||||
<h2 id="org18daf7f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user