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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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<!-- 2023-10-06 Fri 09:36 -->
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<!-- 2023-11-15 Wed 12:04 -->
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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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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
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</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: 2023-10-06 Fri 09:36</p>
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||||
<p class="date">Created: 2023-11-15 Wed 12:04</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-10-06 Fri 09:36 -->
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<!-- 2023-11-15 Wed 12:04 -->
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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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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
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||||
<ul>
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||||
<li><a href="#orgf196734">1. Installing QMCkl</a>
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||||
<li><a href="#org1616ce4">1. Installing QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org34abaaa">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org369b2c0">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org91353be">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org11b6f04">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org6725482">2. Using QMCkl</a></li>
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||||
<li><a href="#org97294a6">3. Developing in QMCkl</a>
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||||
<li><a href="#orgc2f4915">2. Using QMCkl</a></li>
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||||
<li><a href="#org6ae11d2">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgbebf25a">3.1. Literate programming</a></li>
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||||
<li><a href="#org68f7506">3.2. Source code editing</a></li>
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||||
<li><a href="#orgf57e80b">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgeb03c91">3.4. Coding rules</a></li>
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||||
<li><a href="#org317f0cf">3.5. Design of the library</a></li>
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<li><a href="#orga8a9d5d">3.6. Naming conventions</a></li>
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<li><a href="#org841cc7f">3.7. Application programming interface</a></li>
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<li><a href="#org6f2bde1">3.8. Global state</a></li>
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<li><a href="#org16404db">3.9. Headers</a></li>
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<li><a href="#org9425a8c">3.10. Low-level functions</a></li>
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||||
<li><a href="#org618bd6c">3.11. High-level functions</a></li>
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<li><a href="#orgb4d685f">3.12. Numerical precision</a></li>
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<li><a href="#orgbd9d588">3.13. Algorithms</a></li>
|
||||
<li><a href="#org75d3762">3.1. Literate programming</a></li>
|
||||
<li><a href="#org6b97790">3.2. Source code editing</a></li>
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||||
<li><a href="#orgbba6399">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orga71e04f">3.4. Coding rules</a></li>
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||||
<li><a href="#org53cfd81">3.5. Design of the library</a></li>
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||||
<li><a href="#orgbde72e6">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org05611c5">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org4188965">3.8. Global state</a></li>
|
||||
<li><a href="#org6aa6d1b">3.9. Headers</a></li>
|
||||
<li><a href="#org16da3c2">3.10. Low-level functions</a></li>
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||||
<li><a href="#org106f0b5">3.11. High-level functions</a></li>
|
||||
<li><a href="#org30972cc">3.12. Numerical precision</a></li>
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<li><a href="#orgb6473d0">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-orgf196734" class="outline-2">
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||||
<h2 id="orgf196734"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org1616ce4" class="outline-2">
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||||
<h2 id="org1616ce4"><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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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
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||||
<div id="outline-container-org34abaaa" class="outline-3">
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||||
<h3 id="org34abaaa"><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-org91353be" class="outline-3">
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||||
<h3 id="org91353be"><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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@ -400,8 +400,8 @@ 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-org369b2c0" class="outline-3">
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<h3 id="org369b2c0"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org11b6f04" class="outline-3">
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||||
<h3 id="org11b6f04"><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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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org6725482" class="outline-2">
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<h2 id="org6725482"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgc2f4915" class="outline-2">
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<h2 id="orgc2f4915"><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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@ -452,12 +452,12 @@ 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-org97294a6" class="outline-2">
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<h2 id="org97294a6"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org6ae11d2" class="outline-2">
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<h2 id="org6ae11d2"><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-orgbebf25a" class="outline-3">
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<h3 id="orgbebf25a"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org75d3762" class="outline-3">
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||||
<h3 id="org75d3762"><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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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-org68f7506" class="outline-3">
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<h3 id="org68f7506"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org6b97790" class="outline-3">
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<h3 id="org6b97790"><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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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgf57e80b" class="outline-3">
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<h3 id="orgf57e80b"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orgbba6399" class="outline-3">
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<h3 id="orgbba6399"><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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@ -604,8 +604,8 @@ 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-orgeb03c91" class="outline-3">
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||||
<h3 id="orgeb03c91"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orga71e04f" class="outline-3">
|
||||
<h3 id="orga71e04f"><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
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||||
@ -625,8 +625,8 @@ 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-org317f0cf" class="outline-3">
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||||
<h3 id="org317f0cf"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org53cfd81" class="outline-3">
|
||||
<h3 id="org53cfd81"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ 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-orga8a9d5d" class="outline-3">
|
||||
<h3 id="orga8a9d5d"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgbde72e6" class="outline-3">
|
||||
<h3 id="orgbde72e6"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org841cc7f" class="outline-3">
|
||||
<h3 id="org841cc7f"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org05611c5" class="outline-3">
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||||
<h3 id="org05611c5"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ 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-org6f2bde1" class="outline-3">
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||||
<h3 id="org6f2bde1"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org4188965" class="outline-3">
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||||
<h3 id="org4188965"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
|
||||
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="orgd0a16bb">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org91fc1cc">=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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||||
@ -714,8 +714,8 @@ 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-org16404db" class="outline-3">
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||||
<h3 id="org16404db"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org6aa6d1b" class="outline-3">
|
||||
<h3 id="org6aa6d1b"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9425a8c" class="outline-3">
|
||||
<h3 id="org9425a8c"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org16da3c2" class="outline-3">
|
||||
<h3 id="org16da3c2"><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
|
||||
@ -813,14 +813,14 @@ 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="#orgd0a16bb"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org91fc1cc"><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-org618bd6c" class="outline-3">
|
||||
<h3 id="org618bd6c"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org106f0b5" class="outline-3">
|
||||
<h3 id="org106f0b5"><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.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4d685f" class="outline-3">
|
||||
<h3 id="orgb4d685f"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org30972cc" class="outline-3">
|
||||
<h3 id="org30972cc"><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
|
||||
@ -841,7 +841,7 @@ 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="#orgd0a16bb"><code>context</code></a> variable.
|
||||
specified in the <a href="#org91fc1cc"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd9d588" class="outline-3">
|
||||
<h3 id="orgbd9d588"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgb6473d0" class="outline-3">
|
||||
<h3 id="orgb6473d0"><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
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1a130b1">1. Introduction</a></li>
|
||||
<li><a href="#org8417e9f">2. Context</a>
|
||||
<li><a href="#org147497f">1. Introduction</a></li>
|
||||
<li><a href="#org752932a">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org422915f">2.1. Constant data</a>
|
||||
<li><a href="#orge742bca">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org73da518">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org8c95a98">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb75500f">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf425581">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org55b1b4b">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org77ba1e5">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4633d51">2.1.2. Access functions</a>
|
||||
<li><a href="#orge813b46">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3590e9">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org9b22ebb">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org79cd4a5">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgaa2214d">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcdb4563">2.2. Computed data</a>
|
||||
<li><a href="#orgd325ab6">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org44b709a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org29bb3ac">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org0063f33">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orge0d7550">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org637bf71">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orge869f01">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e9b925">3. Radial part</a>
|
||||
<li><a href="#org4fe418c">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb65b76">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orge8974ba">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgce3fd36">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgbb61881">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1c89d20">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4e26863">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9c46fb5">4. Polynomial part</a>
|
||||
<li><a href="#orgcb0a7b4">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org11e6484">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org1bf9f2f">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgd616589">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org20f1e3d">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb2a4be">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orga9f2f98">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orga25b64a">5.1. Values only</a>
|
||||
<li><a href="#orgeef2872">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org19e59f2">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org76c023c">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org7ce8397">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org2f8d438">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org8352ae8">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org4833616">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b3728e">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgc301c80">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd6256d">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org3cf73d3">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgb5a442f">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org008e434">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org4e9aa35">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org447de60">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a130b1" class="outline-2">
|
||||
<h2 id="org1a130b1"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org147497f" class="outline-2">
|
||||
<h2 id="org147497f"><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
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8417e9f" class="outline-2">
|
||||
<h2 id="org8417e9f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org752932a" class="outline-2">
|
||||
<h2 id="org752932a"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org422915f" class="outline-3">
|
||||
<h3 id="org422915f"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orge742bca" class="outline-3">
|
||||
<h3 id="orge742bca"><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="org8061b77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a73f43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orga3c17bb"><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="org2825fb6"><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>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org97bbc0c"><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="orgec3c4e2"><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>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73da518" class="outline-4">
|
||||
<h4 id="org73da518"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org8c95a98" class="outline-4">
|
||||
<h4 id="org8c95a98"><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="#org8417e9f">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org752932a">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb75500f" class="outline-5">
|
||||
<h5 id="orgb75500f"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org55b1b4b" class="outline-5">
|
||||
<h5 id="org55b1b4b"><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
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf425581" class="outline-5">
|
||||
<h5 id="orgf425581"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org77ba1e5" class="outline-5">
|
||||
<h5 id="org77ba1e5"><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>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4633d51" class="outline-4">
|
||||
<h4 id="org4633d51"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orge813b46" class="outline-4">
|
||||
<h4 id="orge813b46"><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="#org8417e9f">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org752932a">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3590e9" class="outline-5">
|
||||
<h5 id="orgf3590e9"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org79cd4a5" class="outline-5">
|
||||
<h5 id="org79cd4a5"><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>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b22ebb" class="outline-5">
|
||||
<h5 id="org9b22ebb"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgaa2214d" class="outline-5">
|
||||
<h5 id="orgaa2214d"><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>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdb4563" class="outline-3">
|
||||
<h3 id="orgcdb4563"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgd325ab6" class="outline-3">
|
||||
<h3 id="orgd325ab6"><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:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44b709a" class="outline-4">
|
||||
<h4 id="org44b709a"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orge0d7550" class="outline-4">
|
||||
<h4 id="orge0d7550"><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
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29bb3ac" class="outline-4">
|
||||
<h4 id="org29bb3ac"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org637bf71" class="outline-4">
|
||||
<h4 id="org637bf71"><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:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0063f33" class="outline-4">
|
||||
<h4 id="org0063f33"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orge869f01" class="outline-4">
|
||||
<h4 id="orge869f01"><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>
|
||||
@ -1555,7 +1555,7 @@ 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="#orge8974ba">3.2</a>.
|
||||
See section <a href="#org1c89d20">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#orge8974ba">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgce3fd36">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org4e26863">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#orgce3fd36">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="#orgbb2a4be">5</a>.
|
||||
See section <a href="#orga9f2f98">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ 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="#orgbb2a4be">5</a>.
|
||||
the current coordinates. See section <a href="#orga9f2f98">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e9b925" class="outline-2">
|
||||
<h2 id="org3e9b925"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org4fe418c" class="outline-2">
|
||||
<h2 id="org4fe418c"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdb65b76" class="outline-3">
|
||||
<h3 id="orgdb65b76"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgbb61881" class="outline-3">
|
||||
<h3 id="orgbb61881"><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
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8974ba" class="outline-3">
|
||||
<h3 id="orge8974ba"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org1c89d20" class="outline-3">
|
||||
<h3 id="org1c89d20"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org5e4d054" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org76b0012" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1968,10 +1968,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce3fd36" class="outline-3">
|
||||
<h3 id="orgce3fd36"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org4e26863" class="outline-3">
|
||||
<h3 id="org4e26863"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org59beb3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge891e9a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2227,8 +2227,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c46fb5" class="outline-2">
|
||||
<h2 id="org9c46fb5"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgcb0a7b4" class="outline-2">
|
||||
<h2 id="orgcb0a7b4"><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
|
||||
@ -2248,8 +2248,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11e6484" class="outline-3">
|
||||
<h3 id="org11e6484"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgd616589" class="outline-3">
|
||||
<h3 id="orgd616589"><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>
|
||||
@ -2261,7 +2261,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgac4e004" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d0bcb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2404,8 +2404,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bf9f2f" class="outline-3">
|
||||
<h3 id="org1bf9f2f"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org20f1e3d" class="outline-3">
|
||||
<h3 id="org20f1e3d"><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 \(\mathbf{R}_i\)
|
||||
@ -2450,7 +2450,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org091a9a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf59cf52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,18 +3245,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb2a4be" class="outline-2">
|
||||
<h2 id="orgbb2a4be"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orga9f2f98" class="outline-2">
|
||||
<h2 id="orga9f2f98"><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-orga25b64a" class="outline-3">
|
||||
<h3 id="orga25b64a"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgeef2872" class="outline-3">
|
||||
<h3 id="orgeef2872"><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-org19e59f2" class="outline-4">
|
||||
<h4 id="org19e59f2"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org2f8d438" class="outline-4">
|
||||
<h4 id="org2f8d438"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgb7d5ef8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae4d882" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3496,10 +3496,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76c023c" class="outline-4">
|
||||
<h4 id="org76c023c"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org8352ae8" class="outline-4">
|
||||
<h4 id="org8352ae8"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org77cfcb7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4fe8774" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3657,8 +3657,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ce8397" class="outline-4">
|
||||
<h4 id="org7ce8397"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org4833616" class="outline-4">
|
||||
<h4 id="org4833616"><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> (
|
||||
@ -3707,14 +3707,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b3728e" class="outline-3">
|
||||
<h3 id="org1b3728e"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgc301c80" class="outline-3">
|
||||
<h3 id="orgc301c80"><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-orgfd6256d" class="outline-4">
|
||||
<h4 id="orgfd6256d"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org008e434" class="outline-4">
|
||||
<h4 id="org008e434"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org6fe40c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgebe0d54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3982,10 +3982,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cf73d3" class="outline-4">
|
||||
<h4 id="org3cf73d3"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4e9aa35" class="outline-4">
|
||||
<h4 id="org4e9aa35"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org9dc51ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d8521f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4144,8 +4144,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb5a442f" class="outline-4">
|
||||
<h4 id="orgb5a442f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org447de60" class="outline-4">
|
||||
<h4 id="org447de60"><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> (
|
||||
@ -4197,7 +4197,7 @@ 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: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7e1f7e0">-</a></li>
|
||||
<li><a href="#orgaababe0">1. Data types</a>
|
||||
<li><a href="#org76da8f6">-</a></li>
|
||||
<li><a href="#org3aea373">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orga520598">1.1. Vector</a></li>
|
||||
<li><a href="#org94fd544">1.2. Matrix</a></li>
|
||||
<li><a href="#org0e67157">1.3. Tensor</a></li>
|
||||
<li><a href="#org61d3962">1.4. Reshaping</a>
|
||||
<li><a href="#org2b6abb7">1.1. Vector</a></li>
|
||||
<li><a href="#org7b47a15">1.2. Matrix</a></li>
|
||||
<li><a href="#orgea7470b">1.3. Tensor</a></li>
|
||||
<li><a href="#org188d786">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org4f81b47">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgfc36da5">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org5992bf2">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgdd5a21b">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgd2670e4">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org76f42a1">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org7309438">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0230304">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org4eba3a9">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org780d413">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org7afe40f">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org11bdc2f">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4b696c">1.5. Access macros</a></li>
|
||||
<li><a href="#orgd03216f">1.6. Set all elements</a>
|
||||
<li><a href="#orgde3de95">1.5. Access macros</a></li>
|
||||
<li><a href="#orgc296a79">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org5a8da6a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgd383eb5">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org0ad4fab">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgbc8c231">1.6.1. Vector</a></li>
|
||||
<li><a href="#org578560e">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org5f79dbd">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e8f75b">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9675209">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org32b4a40">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org200bb66">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org53cff62">2. Matrix operations</a>
|
||||
<li><a href="#org0045b04">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orga387071">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org46e5794">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org80e7bb8">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org36b246d">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org2e32f14">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org29d7635">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgeefa7b7">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org28a62bd">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgfd4df22">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga583e58">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3d786d5">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgb17af7c">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d918ee">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org63e362a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org768dbde">3. Utilities</a></li>
|
||||
<li><a href="#org0d0eb64">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e1f7e0" class="outline-2">
|
||||
<h2 id="org7e1f7e0">-</h2>
|
||||
<div class="outline-text-2" id="text-org7e1f7e0">
|
||||
<div id="outline-container-org76da8f6" class="outline-2">
|
||||
<h2 id="org76da8f6">-</h2>
|
||||
<div class="outline-text-2" id="text-org76da8f6">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaababe0" class="outline-2">
|
||||
<h2 id="orgaababe0"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org3aea373" class="outline-2">
|
||||
<h2 id="org3aea373"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga520598" class="outline-3">
|
||||
<h3 id="orga520598"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org2b6abb7" class="outline-3">
|
||||
<h3 id="org2b6abb7"><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">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94fd544" class="outline-3">
|
||||
<h3 id="org94fd544"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org7b47a15" class="outline-3">
|
||||
<h3 id="org7b47a15"><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">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e67157" class="outline-3">
|
||||
<h3 id="org0e67157"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgea7470b" class="outline-3">
|
||||
<h3 id="orgea7470b"><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">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61d3962" class="outline-3">
|
||||
<h3 id="org61d3962"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org188d786" class="outline-3">
|
||||
<h3 id="org188d786"><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-org4f81b47" class="outline-4">
|
||||
<h4 id="org4f81b47"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org7309438" class="outline-4">
|
||||
<h4 id="org7309438"><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>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc36da5" class="outline-4">
|
||||
<h4 id="orgfc36da5"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org0230304" class="outline-4">
|
||||
<h4 id="org0230304"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5992bf2" class="outline-4">
|
||||
<h4 id="org5992bf2"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org4eba3a9" class="outline-4">
|
||||
<h4 id="org4eba3a9"><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>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd5a21b" class="outline-4">
|
||||
<h4 id="orgdd5a21b"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org780d413" class="outline-4">
|
||||
<h4 id="org780d413"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2670e4" class="outline-4">
|
||||
<h4 id="orgd2670e4"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org7afe40f" class="outline-4">
|
||||
<h4 id="org7afe40f"><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>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76f42a1" class="outline-4">
|
||||
<h4 id="org76f42a1"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org11bdc2f" class="outline-4">
|
||||
<h4 id="org11bdc2f"><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>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4b696c" class="outline-3">
|
||||
<h3 id="orga4b696c"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgde3de95" class="outline-3">
|
||||
<h3 id="orgde3de95"><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
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd03216f" class="outline-3">
|
||||
<h3 id="orgd03216f"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgc296a79" class="outline-3">
|
||||
<h3 id="orgc296a79"><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-org5a8da6a" class="outline-4">
|
||||
<h4 id="org5a8da6a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgbc8c231" class="outline-4">
|
||||
<h4 id="orgbc8c231"><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>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd383eb5" class="outline-4">
|
||||
<h4 id="orgd383eb5"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org578560e" class="outline-4">
|
||||
<h4 id="org578560e"><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>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ad4fab" class="outline-4">
|
||||
<h4 id="org0ad4fab"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org5f79dbd" class="outline-4">
|
||||
<h4 id="org5f79dbd"><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>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e8f75b" class="outline-3">
|
||||
<h3 id="org6e8f75b"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org32b4a40" class="outline-3">
|
||||
<h3 id="org32b4a40"><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>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9675209" class="outline-3">
|
||||
<h3 id="org9675209"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org200bb66" class="outline-3">
|
||||
<h3 id="org200bb66"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53cff62" class="outline-2">
|
||||
<h2 id="org53cff62"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org0045b04" class="outline-2">
|
||||
<h2 id="org0045b04"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga387071" class="outline-3">
|
||||
<h3 id="orga387071"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org29d7635" class="outline-3">
|
||||
<h3 id="org29d7635"><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:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgdb349b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd02f2d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46e5794" class="outline-3">
|
||||
<h3 id="org46e5794"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgeefa7b7" class="outline-3">
|
||||
<h3 id="orgeefa7b7"><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>
|
||||
@ -1062,7 +1062,7 @@ 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="orgf23a33c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaac7bea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80e7bb8" class="outline-3">
|
||||
<h3 id="org80e7bb8"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org28a62bd" class="outline-3">
|
||||
<h3 id="org28a62bd"><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:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org73974b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org362d91e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36b246d" class="outline-3">
|
||||
<h3 id="org36b246d"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgfd4df22" class="outline-3">
|
||||
<h3 id="orgfd4df22"><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
|
||||
@ -1374,7 +1374,7 @@ 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="org0be8e8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgceddd17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e32f14" class="outline-3">
|
||||
<h3 id="org2e32f14"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orga583e58" class="outline-3">
|
||||
<h3 id="orga583e58"><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>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org08badb4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf8d90e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d786d5" class="outline-4">
|
||||
<h4 id="org3d786d5"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgb17af7c" class="outline-4">
|
||||
<h4 id="orgb17af7c"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d918ee" class="outline-3">
|
||||
<h3 id="org4d918ee"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org63e362a" class="outline-3">
|
||||
<h3 id="org63e362a"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org768dbde" class="outline-2">
|
||||
<h2 id="org768dbde"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org0d0eb64" class="outline-2">
|
||||
<h2 id="org0d0eb64"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1c83b01">1. Context handling</a>
|
||||
<li><a href="#orgcc29d6a">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org87a6fb8">1.1. Data structure</a></li>
|
||||
<li><a href="#org61a2bc3">1.2. Creation</a></li>
|
||||
<li><a href="#orgb35b7bb">1.3. Locking</a></li>
|
||||
<li><a href="#org80c1edf">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org484ce1e">1.5. Destroy</a></li>
|
||||
<li><a href="#orgda5405d">1.1. Data structure</a></li>
|
||||
<li><a href="#orge207e9d">1.2. Creation</a></li>
|
||||
<li><a href="#orgb510fb6">1.3. Locking</a></li>
|
||||
<li><a href="#org48fa1c0">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org5e8a4f6">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c83b01" class="outline-2">
|
||||
<h2 id="org1c83b01"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgcc29d6a" class="outline-2">
|
||||
<h2 id="orgcc29d6a"><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,
|
||||
@ -351,7 +351,7 @@ 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="org6387bd2"><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="orga13b1d0"><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>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87a6fb8" class="outline-3">
|
||||
<h3 id="org87a6fb8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgda5405d" class="outline-3">
|
||||
<h3 id="orgda5405d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ 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="#org61a2bc3"><code>qmckl_context_create</code></a> <a href="#org484ce1e"><code>qmckl_context_destroy</code></a> and <a href="#org80c1edf"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orge207e9d"><code>qmckl_context_create</code></a> <a href="#org5e8a4f6"><code>qmckl_context_destroy</code></a> and <a href="#org48fa1c0"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61a2bc3" class="outline-3">
|
||||
<h3 id="org61a2bc3"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orge207e9d" class="outline-3">
|
||||
<h3 id="orge207e9d"><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.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb35b7bb" class="outline-3">
|
||||
<h3 id="orgb35b7bb"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgb510fb6" class="outline-3">
|
||||
<h3 id="orgb510fb6"><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
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org80c1edf" class="outline-3">
|
||||
<h3 id="org80c1edf"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org48fa1c0" class="outline-3">
|
||||
<h3 id="org48fa1c0"><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
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org484ce1e" class="outline-3">
|
||||
<h3 id="org484ce1e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org5e8a4f6" class="outline-3">
|
||||
<h3 id="org5e8a4f6"><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.
|
||||
@ -490,7 +490,7 @@ 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: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org924e1b1">1. Context</a>
|
||||
<li><a href="#org9291a6a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org631b22d">1.1. Data structure</a></li>
|
||||
<li><a href="#org565951d">1.2. Access functions</a></li>
|
||||
<li><a href="#orga9f63ed">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc5d2399">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org6936bce">1.5. Test</a></li>
|
||||
<li><a href="#orgbee49b1">1.1. Data structure</a></li>
|
||||
<li><a href="#org789976a">1.2. Access functions</a></li>
|
||||
<li><a href="#orgef38833">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf3fe303">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgbc204d6">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd383217">2. Computation</a>
|
||||
<li><a href="#orgdccb5cd">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org44453e8">2.1. Determinant matrix</a>
|
||||
<li><a href="#org8930758">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6aeec5">2.1.1. Get</a></li>
|
||||
<li><a href="#org8e92845">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgac301cf">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org90f383d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8551a6d">2.1.5. Test</a></li>
|
||||
<li><a href="#org1f96568">2.1.1. Get</a></li>
|
||||
<li><a href="#org23f1205">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0b975ed">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org872c825">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org74c1df8">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69eebba">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgb9e781d">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3f77dd">2.2.1. Get</a></li>
|
||||
<li><a href="#org7a120f5">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb107820">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2930d3e">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgd2c0c33">2.2.1. Get</a></li>
|
||||
<li><a href="#orgca03a56">2.2.2. Provide</a></li>
|
||||
<li><a href="#org03c93b0">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgca11d01">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org924e1b1" class="outline-2">
|
||||
<h2 id="org924e1b1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9291a6a" class="outline-2">
|
||||
<h2 id="org9291a6a"><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:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org631b22d" class="outline-3">
|
||||
<h3 id="org631b22d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbee49b1" class="outline-3">
|
||||
<h3 id="orgbee49b1"><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> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org565951d" class="outline-3">
|
||||
<h3 id="org565951d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org789976a" class="outline-3">
|
||||
<h3 id="org789976a"><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
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9f63ed" class="outline-3">
|
||||
<h3 id="orga9f63ed"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgef38833" class="outline-3">
|
||||
<h3 id="orgef38833"><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
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5d2399" class="outline-3">
|
||||
<h3 id="orgc5d2399"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgf3fe303" class="outline-3">
|
||||
<h3 id="orgf3fe303"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org6936bce" class="outline-3">
|
||||
<h3 id="org6936bce"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgbc204d6" class="outline-3">
|
||||
<h3 id="orgbc204d6"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd383217" class="outline-2">
|
||||
<h2 id="orgd383217"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgdccb5cd" class="outline-2">
|
||||
<h2 id="orgdccb5cd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org44453e8" class="outline-3">
|
||||
<h3 id="org44453e8"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org8930758" class="outline-3">
|
||||
<h3 id="org8930758"><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-orgc6aeec5" class="outline-4">
|
||||
<h4 id="orgc6aeec5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1f96568" class="outline-4">
|
||||
<h4 id="org1f96568"><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>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e92845" class="outline-4">
|
||||
<h4 id="org8e92845"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org23f1205" class="outline-4">
|
||||
<h4 id="org23f1205"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac301cf" class="outline-4">
|
||||
<h4 id="orgac301cf"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org0b975ed" class="outline-4">
|
||||
<h4 id="org0b975ed"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org7231c5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd8fadc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90f383d" class="outline-4">
|
||||
<h4 id="org90f383d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org872c825" class="outline-4">
|
||||
<h4 id="org872c825"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgdf4e170" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org378f5bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8551a6d" class="outline-4">
|
||||
<h4 id="org8551a6d"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org74c1df8" class="outline-4">
|
||||
<h4 id="org74c1df8"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69eebba" class="outline-3">
|
||||
<h3 id="org69eebba"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgb9e781d" class="outline-3">
|
||||
<h3 id="orgb9e781d"><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-orgc3f77dd" class="outline-4">
|
||||
<h4 id="orgc3f77dd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd2c0c33" class="outline-4">
|
||||
<h4 id="orgd2c0c33"><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>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a120f5" class="outline-4">
|
||||
<h4 id="org7a120f5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgca03a56" class="outline-4">
|
||||
<h4 id="orgca03a56"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb107820" class="outline-4">
|
||||
<h4 id="orgb107820"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org03c93b0" class="outline-4">
|
||||
<h4 id="org03c93b0"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org556477d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge5adca6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2930d3e" class="outline-4">
|
||||
<h4 id="org2930d3e"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgca11d01" class="outline-4">
|
||||
<h4 id="orgca11d01"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgf8259b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87c2393" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3c1eae6">1. Squared distance</a>
|
||||
<li><a href="#org54624fd">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org61ded51">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgab215c3">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbbd6f1b">1.1.1. Performance</a></li>
|
||||
<li><a href="#org80b9177">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29c1777">2. Distance</a>
|
||||
<li><a href="#org352ce1a">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0ad1720">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org73d4c11">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgca2e9ab">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0bc0743">2.1.2. C header</a></li>
|
||||
<li><a href="#org0adf516">2.1.3. Source</a></li>
|
||||
<li><a href="#org58b0b37">2.1.4. Performance</a></li>
|
||||
<li><a href="#org6ebaf8b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0235321">2.1.2. C header</a></li>
|
||||
<li><a href="#orge29fcc1">2.1.3. Source</a></li>
|
||||
<li><a href="#org7534fab">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org31afd7d">3. Rescaled Distance</a>
|
||||
<li><a href="#org9617f0a">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf464256">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgd5d5f31">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf578866">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7854719">3.1.2. C header</a></li>
|
||||
<li><a href="#org5b85d90">3.1.3. Source</a></li>
|
||||
<li><a href="#orgdd29203">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgad9ff55">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9cd64e6">3.1.2. C header</a></li>
|
||||
<li><a href="#org32bf2ed">3.1.3. Source</a></li>
|
||||
<li><a href="#org969d874">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org314aab0">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org7ffe2ac">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org805bf92">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org47ed410">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c1eae6" class="outline-2">
|
||||
<h2 id="org3c1eae6"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org54624fd" class="outline-2">
|
||||
<h2 id="org54624fd"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org61ded51" class="outline-3">
|
||||
<h3 id="org61ded51"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgab215c3" class="outline-3">
|
||||
<h3 id="orgab215c3"><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
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org63ca2c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65331cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbd6f1b" class="outline-4">
|
||||
<h4 id="orgbbd6f1b"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org80b9177" class="outline-4">
|
||||
<h4 id="org80b9177"><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
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org29c1777" class="outline-2">
|
||||
<h2 id="org29c1777"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org352ce1a" class="outline-2">
|
||||
<h2 id="org352ce1a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0ad1720" class="outline-3">
|
||||
<h3 id="org0ad1720"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org73d4c11" class="outline-3">
|
||||
<h3 id="org73d4c11"><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
|
||||
@ -713,7 +713,7 @@ 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="org63553e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org625311c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca2e9ab" class="outline-4">
|
||||
<h4 id="orgca2e9ab"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6ebaf8b" class="outline-4">
|
||||
<h4 id="org6ebaf8b"><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>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bc0743" class="outline-4">
|
||||
<h4 id="org0bc0743"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0235321" class="outline-4">
|
||||
<h4 id="org0235321"><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> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0adf516" class="outline-4">
|
||||
<h4 id="org0adf516"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge29fcc1" class="outline-4">
|
||||
<h4 id="orge29fcc1"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58b0b37" class="outline-4">
|
||||
<h4 id="org58b0b37"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7534fab" class="outline-4">
|
||||
<h4 id="org7534fab"><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.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31afd7d" class="outline-2">
|
||||
<h2 id="org31afd7d"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org9617f0a" class="outline-2">
|
||||
<h2 id="org9617f0a"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf464256" class="outline-3">
|
||||
<h3 id="orgf464256"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgd5d5f31" class="outline-3">
|
||||
<h3 id="orgd5d5f31"><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
|
||||
@ -1040,7 +1040,7 @@ 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="org401451b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa1353f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf578866" class="outline-4">
|
||||
<h4 id="orgf578866"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgad9ff55" class="outline-4">
|
||||
<h4 id="orgad9ff55"><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>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7854719" class="outline-4">
|
||||
<h4 id="org7854719"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9cd64e6" class="outline-4">
|
||||
<h4 id="org9cd64e6"><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> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b85d90" class="outline-4">
|
||||
<h4 id="org5b85d90"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org32bf2ed" class="outline-4">
|
||||
<h4 id="org32bf2ed"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd29203" class="outline-4">
|
||||
<h4 id="orgdd29203"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org969d874" class="outline-4">
|
||||
<h4 id="org969d874"><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.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org314aab0" class="outline-2">
|
||||
<h2 id="org314aab0"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org7ffe2ac" class="outline-2">
|
||||
<h2 id="org7ffe2ac"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org805bf92" class="outline-3">
|
||||
<h3 id="org805bf92"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org47ed410" class="outline-3">
|
||||
<h3 id="org47ed410"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ 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="org426bb6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf589f4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ 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: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9e4d422">1. Context</a>
|
||||
<li><a href="#org3e5bd06">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org55e894e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd09ec78">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgbc7895c">1.3. Access functions</a>
|
||||
<li><a href="#orgac8d582">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaae7549">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org54543a1">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc16f393">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc4740e7">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org0a024e8">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org6e764a4">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org2c14a0f">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgf06a770">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge88dde7">1.4. Test</a></li>
|
||||
<li><a href="#org8d8961d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org088f437">2. Computation</a>
|
||||
<li><a href="#orgc2360cc">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9239a0d">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orge58dc8c">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org33b6d68">2.1.1. Get</a></li>
|
||||
<li><a href="#org8a382de">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1509b18">2.1.3. Test</a></li>
|
||||
<li><a href="#org0a7af72">2.1.1. Get</a></li>
|
||||
<li><a href="#org4acc4bb">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb5b2543">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62a51fb">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org870645b">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org6ac06b3">2.2.1. Get</a></li>
|
||||
<li><a href="#org40460b7">2.2.2. Compute</a></li>
|
||||
<li><a href="#org76fd3b7">2.2.3. Test</a></li>
|
||||
<li><a href="#org13b6fb8">2.2.1. Get</a></li>
|
||||
<li><a href="#org1c8c21f">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgecae2f2">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org867c73d">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgcbeb8b7">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga9cb4ab">2.3.1. Get</a></li>
|
||||
<li><a href="#org1b3d711">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd86a9b1">2.3.3. Test</a></li>
|
||||
<li><a href="#orgf113284">2.3.1. Get</a></li>
|
||||
<li><a href="#org783b0bf">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0658b8b">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2b8d63">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org63637ac">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org41fee13">2.4.1. Get</a></li>
|
||||
<li><a href="#org05d122b">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgeecd525">2.4.3. Test</a></li>
|
||||
<li><a href="#orge7eaf51">2.4.1. Get</a></li>
|
||||
<li><a href="#org155b5f5">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0353bc9">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c9bbc7">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orga04ddc7">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e4d422" class="outline-2">
|
||||
<h2 id="org9e4d422"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3e5bd06" class="outline-2">
|
||||
<h2 id="org3e5bd06"><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:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55e894e" class="outline-3">
|
||||
<h3 id="org55e894e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgac8d582" class="outline-3">
|
||||
<h3 id="orgac8d582"><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">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd09ec78" class="outline-3">
|
||||
<h3 id="orgd09ec78"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgaae7549" class="outline-3">
|
||||
<h3 id="orgaae7549"><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
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc7895c" class="outline-3">
|
||||
<h3 id="orgbc7895c"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org54543a1" class="outline-3">
|
||||
<h3 id="org54543a1"><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
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc16f393" class="outline-4">
|
||||
<h4 id="orgc16f393"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org6e764a4" class="outline-4">
|
||||
<h4 id="org6e764a4"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4740e7" class="outline-4">
|
||||
<h4 id="orgc4740e7"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org2c14a0f" class="outline-4">
|
||||
<h4 id="org2c14a0f"><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
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a024e8" class="outline-4">
|
||||
<h4 id="org0a024e8"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgf06a770" class="outline-4">
|
||||
<h4 id="orgf06a770"><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
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge88dde7" class="outline-3">
|
||||
<h3 id="orge88dde7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8d8961d" class="outline-3">
|
||||
<h3 id="org8d8961d"><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> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org088f437" class="outline-2">
|
||||
<h2 id="org088f437"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc2360cc" class="outline-2">
|
||||
<h2 id="orgc2360cc"><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
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9239a0d" class="outline-3">
|
||||
<h3 id="org9239a0d"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orge58dc8c" class="outline-3">
|
||||
<h3 id="orge58dc8c"><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-org33b6d68" class="outline-4">
|
||||
<h4 id="org33b6d68"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0a7af72" class="outline-4">
|
||||
<h4 id="org0a7af72"><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>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a382de" class="outline-4">
|
||||
<h4 id="org8a382de"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4acc4bb" class="outline-4">
|
||||
<h4 id="org4acc4bb"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5f05cde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4808b7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1509b18" class="outline-4">
|
||||
<h4 id="org1509b18"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb5b2543" class="outline-4">
|
||||
<h4 id="orgb5b2543"><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>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62a51fb" class="outline-3">
|
||||
<h3 id="org62a51fb"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org870645b" class="outline-3">
|
||||
<h3 id="org870645b"><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
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ac06b3" class="outline-4">
|
||||
<h4 id="org6ac06b3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org13b6fb8" class="outline-4">
|
||||
<h4 id="org13b6fb8"><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>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40460b7" class="outline-4">
|
||||
<h4 id="org40460b7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org1c8c21f" class="outline-4">
|
||||
<h4 id="org1c8c21f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org58d8572" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0a618d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76fd3b7" class="outline-4">
|
||||
<h4 id="org76fd3b7"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgecae2f2" class="outline-4">
|
||||
<h4 id="orgecae2f2"><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];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org867c73d" class="outline-3">
|
||||
<h3 id="org867c73d"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgcbeb8b7" class="outline-3">
|
||||
<h3 id="orgcbeb8b7"><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-orga9cb4ab" class="outline-4">
|
||||
<h4 id="orga9cb4ab"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf113284" class="outline-4">
|
||||
<h4 id="orgf113284"><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>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b3d711" class="outline-4">
|
||||
<h4 id="org1b3d711"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org783b0bf" class="outline-4">
|
||||
<h4 id="org783b0bf"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgbffba2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f37402" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd86a9b1" class="outline-4">
|
||||
<h4 id="orgd86a9b1"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org0658b8b" class="outline-4">
|
||||
<h4 id="org0658b8b"><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">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2b8d63" class="outline-3">
|
||||
<h3 id="orgf2b8d63"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org63637ac" class="outline-3">
|
||||
<h3 id="org63637ac"><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
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41fee13" class="outline-4">
|
||||
<h4 id="org41fee13"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orge7eaf51" class="outline-4">
|
||||
<h4 id="orge7eaf51"><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>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05d122b" class="outline-4">
|
||||
<h4 id="org05d122b"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org155b5f5" class="outline-4">
|
||||
<h4 id="org155b5f5"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org9fc0f8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6131328" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeecd525" class="outline-4">
|
||||
<h4 id="orgeecd525"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0353bc9" class="outline-4">
|
||||
<h4 id="org0353bc9"><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];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c9bbc7" class="outline-3">
|
||||
<h3 id="org2c9bbc7"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orga04ddc7" class="outline-3">
|
||||
<h3 id="orga04ddc7"><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: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2104625">-</a></li>
|
||||
<li><a href="#org1ce6f81">1. Decoding errors</a></li>
|
||||
<li><a href="#org0090527">2. Data structure in context</a></li>
|
||||
<li><a href="#orgc2ba636">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org3b01512">4. Get the error</a></li>
|
||||
<li><a href="#org0c818be">5. Failing</a></li>
|
||||
<li><a href="#orgd1241b6">6. Last error</a>
|
||||
<li><a href="#orgd9bab70">-</a></li>
|
||||
<li><a href="#orgd1cf7aa">1. Decoding errors</a></li>
|
||||
<li><a href="#org2a32f3d">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb59bc0d">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgbe5f9c1">4. Get the error</a></li>
|
||||
<li><a href="#orgde051bd">5. Failing</a></li>
|
||||
<li><a href="#org208a31a">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org6fd1c1a">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org2a75a45">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga045415">7. Helper functions for debugging</a>
|
||||
<li><a href="#org5528476">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org4b2f1d2">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org7dfe40f">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2104625" class="outline-2">
|
||||
<h2 id="org2104625">-</h2>
|
||||
<div class="outline-text-2" id="text-org2104625">
|
||||
<div id="outline-container-orgd9bab70" class="outline-2">
|
||||
<h2 id="orgd9bab70">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd9bab70">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ 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="org66368af"><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="org54f47b9"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org703c2bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4a47263" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ce6f81" class="outline-2">
|
||||
<h2 id="org1ce6f81"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgd1cf7aa" class="outline-2">
|
||||
<h2 id="orgd1cf7aa"><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
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0090527" class="outline-2">
|
||||
<h2 id="org0090527"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org2a32f3d" class="outline-2">
|
||||
<h2 id="org2a32f3d"><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
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2ba636" class="outline-2">
|
||||
<h2 id="orgc2ba636"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgb59bc0d" class="outline-2">
|
||||
<h2 id="orgb59bc0d"><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>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3b01512" class="outline-2">
|
||||
<h2 id="org3b01512"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgbe5f9c1" class="outline-2">
|
||||
<h2 id="orgbe5f9c1"><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
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0c818be" class="outline-2">
|
||||
<h2 id="org0c818be"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgde051bd" class="outline-2">
|
||||
<h2 id="orgde051bd"><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
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1241b6" class="outline-2">
|
||||
<h2 id="orgd1241b6"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org208a31a" class="outline-2">
|
||||
<h2 id="org208a31a"><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>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6fd1c1a" class="outline-3">
|
||||
<h3 id="org6fd1c1a"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org2a75a45" class="outline-3">
|
||||
<h3 id="org2a75a45"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga045415" class="outline-2">
|
||||
<h2 id="orga045415"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org5528476" class="outline-2">
|
||||
<h2 id="org5528476"><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
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b2f1d2" class="outline-3">
|
||||
<h3 id="org4b2f1d2"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org7dfe40f" class="outline-3">
|
||||
<h3 id="org7dfe40f"><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: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga3d2501">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org1611c45">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org995939b">1.1. Python</a></li>
|
||||
<li><a href="#orgfe19e6a">1.2. C</a></li>
|
||||
<li><a href="#orgeba509f">1.3. Fortran</a></li>
|
||||
<li><a href="#org1b43d09">1.1. Python</a></li>
|
||||
<li><a href="#org6bec2ce">1.2. C</a></li>
|
||||
<li><a href="#orgb520cbb">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69d0799">2. Fortran</a>
|
||||
<li><a href="#org89afbc6">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb6b60a">2.1. Checking errors</a></li>
|
||||
<li><a href="#org32fc356">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org907380f">2.1. Checking errors</a></li>
|
||||
<li><a href="#org219aca9">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3d2501" class="outline-2">
|
||||
<h2 id="orga3d2501"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org1611c45" class="outline-2">
|
||||
<h2 id="org1611c45"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org995939b" class="outline-3">
|
||||
<h3 id="org995939b"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org1b43d09" class="outline-3">
|
||||
<h3 id="org1b43d09"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe19e6a" class="outline-3">
|
||||
<h3 id="orgfe19e6a"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org6bec2ce" class="outline-3">
|
||||
<h3 id="org6bec2ce"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgeba509f" class="outline-3">
|
||||
<h3 id="orgeba509f"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-orgb520cbb" class="outline-3">
|
||||
<h3 id="orgb520cbb"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org69d0799" class="outline-2">
|
||||
<h2 id="org69d0799"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org89afbc6" class="outline-2">
|
||||
<h2 id="org89afbc6"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgeb6b60a" class="outline-3">
|
||||
<h3 id="orgeb6b60a"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org907380f" class="outline-3">
|
||||
<h3 id="org907380f"><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
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org43617ea"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org52600e0"><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>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32fc356" class="outline-3">
|
||||
<h3 id="org32fc356"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org219aca9" class="outline-3">
|
||||
<h3 id="org219aca9"><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
|
||||
@ -1351,7 +1351,7 @@ 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: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd47b846">1. Context</a>
|
||||
<li><a href="#orge298382">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga264706">1.1. Data structure</a></li>
|
||||
<li><a href="#org7f1d88c">1.2. Access functions</a></li>
|
||||
<li><a href="#org9790cde">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfd9631e">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org532aa24">2. Computation</a>
|
||||
<li><a href="#org2c080f4">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga77db46">2.1. Kinetic energy</a>
|
||||
<li><a href="#org9a4ffcf">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9d0901">2.1.1. Get</a></li>
|
||||
<li><a href="#orgab41201">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4a62678">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9eff4fb">2.1.4. Test</a></li>
|
||||
<li><a href="#org4f8499c">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc979038">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc5a64d0">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfc68362">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge16697b">2.2. Potential energy</a>
|
||||
<li><a href="#orgd641ca8">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org23471ec">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd7c5f85">2.2.2. Provide</a></li>
|
||||
<li><a href="#org185dd7b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge0e89f1">2.2.4. Test</a></li>
|
||||
<li><a href="#org1c34f7f">2.2.1. Get</a></li>
|
||||
<li><a href="#orge77a7b0">2.2.2. Provide</a></li>
|
||||
<li><a href="#org37aafd0">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org230bf67">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56dfc2f">2.3. Local energy</a>
|
||||
<li><a href="#org4e6f577">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8063ba1">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbfa904e">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgd69c49c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orga601f8a">2.3.4. Test</a></li>
|
||||
<li><a href="#org742c9a8">2.3.1. Get</a></li>
|
||||
<li><a href="#orge44f4e8">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9907835">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org9c15253">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46d8841">2.4. Drift vector</a>
|
||||
<li><a href="#org76a550f">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org93a703e">2.4.1. Get</a></li>
|
||||
<li><a href="#org9613175">2.4.2. Provide</a></li>
|
||||
<li><a href="#org6667070">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org267b60c">2.4.4. Test</a></li>
|
||||
<li><a href="#org8239f5c">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb76870f">2.4.2. Provide</a></li>
|
||||
<li><a href="#org31409b9">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbe46940">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd47b846" class="outline-2">
|
||||
<h2 id="orgd47b846"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge298382" class="outline-2">
|
||||
<h2 id="orge298382"><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:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga264706" class="outline-3">
|
||||
<h3 id="orga264706"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9790cde" class="outline-3">
|
||||
<h3 id="org9790cde"><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> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f1d88c" class="outline-3">
|
||||
<h3 id="org7f1d88c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfd9631e" class="outline-3">
|
||||
<h3 id="orgfd9631e"><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
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org532aa24" class="outline-2">
|
||||
<h2 id="org532aa24"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2c080f4" class="outline-2">
|
||||
<h2 id="org2c080f4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga77db46" class="outline-3">
|
||||
<h3 id="orga77db46"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org9a4ffcf" class="outline-3">
|
||||
<h3 id="org9a4ffcf"><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:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9d0901" class="outline-4">
|
||||
<h4 id="orgb9d0901"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4f8499c" class="outline-4">
|
||||
<h4 id="org4f8499c"><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>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab41201" class="outline-4">
|
||||
<h4 id="orgab41201"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc979038" class="outline-4">
|
||||
<h4 id="orgc979038"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a62678" class="outline-4">
|
||||
<h4 id="org4a62678"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgc5a64d0" class="outline-4">
|
||||
<h4 id="orgc5a64d0"><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="org2e281b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea29441" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eff4fb" class="outline-4">
|
||||
<h4 id="org9eff4fb"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgfc68362" class="outline-4">
|
||||
<h4 id="orgfc68362"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge16697b" class="outline-3">
|
||||
<h3 id="orge16697b"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgd641ca8" class="outline-3">
|
||||
<h3 id="orgd641ca8"><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
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23471ec" class="outline-4">
|
||||
<h4 id="org23471ec"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1c34f7f" class="outline-4">
|
||||
<h4 id="org1c34f7f"><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>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7c5f85" class="outline-4">
|
||||
<h4 id="orgd7c5f85"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orge77a7b0" class="outline-4">
|
||||
<h4 id="orge77a7b0"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org185dd7b" class="outline-4">
|
||||
<h4 id="org185dd7b"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org37aafd0" class="outline-4">
|
||||
<h4 id="org37aafd0"><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="orgbd9ac83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc98281f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0e89f1" class="outline-4">
|
||||
<h4 id="orge0e89f1"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org230bf67" class="outline-4">
|
||||
<h4 id="org230bf67"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org56dfc2f" class="outline-3">
|
||||
<h3 id="org56dfc2f"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org4e6f577" class="outline-3">
|
||||
<h3 id="org4e6f577"><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.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8063ba1" class="outline-4">
|
||||
<h4 id="org8063ba1"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org742c9a8" class="outline-4">
|
||||
<h4 id="org742c9a8"><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>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfa904e" class="outline-4">
|
||||
<h4 id="orgbfa904e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orge44f4e8" class="outline-4">
|
||||
<h4 id="orge44f4e8"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd69c49c" class="outline-4">
|
||||
<h4 id="orgd69c49c"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org9907835" class="outline-4">
|
||||
<h4 id="org9907835"><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="org4c9d1cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8dcfc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga601f8a" class="outline-4">
|
||||
<h4 id="orga601f8a"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org9c15253" class="outline-4">
|
||||
<h4 id="org9c15253"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org46d8841" class="outline-3">
|
||||
<h3 id="org46d8841"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org76a550f" class="outline-3">
|
||||
<h3 id="org76a550f"><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
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93a703e" class="outline-4">
|
||||
<h4 id="org93a703e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8239f5c" class="outline-4">
|
||||
<h4 id="org8239f5c"><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>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9613175" class="outline-4">
|
||||
<h4 id="org9613175"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb76870f" class="outline-4">
|
||||
<h4 id="orgb76870f"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6667070" class="outline-4">
|
||||
<h4 id="org6667070"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org31409b9" class="outline-4">
|
||||
<h4 id="org31409b9"><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="org6b97ac7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e236e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org267b60c" class="outline-4">
|
||||
<h4 id="org267b60c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgbe46940" class="outline-4">
|
||||
<h4 id="orgbe46940"><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: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc71ce9a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgb9d2ead">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3b5334c">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org943dccb">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org7bf78ac">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6f6f1bb">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1384f92">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org13f0198">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc71ce9a" class="outline-2">
|
||||
<h2 id="orgc71ce9a"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org7bf78ac" class="outline-2">
|
||||
<h2 id="org7bf78ac"><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
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9d2ead" class="outline-2">
|
||||
<h2 id="orgb9d2ead"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org6f6f1bb" class="outline-2">
|
||||
<h2 id="org6f6f1bb"><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
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b5334c" class="outline-2">
|
||||
<h2 id="org3b5334c"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org1384f92" class="outline-2">
|
||||
<h2 id="org1384f92"><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
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org943dccb" class="outline-2">
|
||||
<h2 id="org943dccb"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org13f0198" class="outline-2">
|
||||
<h2 id="org13f0198"><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
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6a41b4f">1. Context</a>
|
||||
<li><a href="#orgcab8053">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5b50f8d">1.1. Data structure</a></li>
|
||||
<li><a href="#org438837a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org5eaab98">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org70cfac8">1.4. Access functions</a>
|
||||
<li><a href="#orgc7ae5cc">1.1. Data structure</a></li>
|
||||
<li><a href="#org82c54ec">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org62851ac">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org762d201">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5bc244b">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgf39373e">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga95772b">1.5. Update</a>
|
||||
<li><a href="#org180e4ef">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org3529c0c">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgc18b67f">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge892a3a">2. Computation</a>
|
||||
<li><a href="#org3680326">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0563dff">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orge6ee166">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org9c06cdf">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org8ba48f1">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org1666b29">2.2.1. Get</a></li>
|
||||
<li><a href="#orgeffe367">2.2.2. Provide</a></li>
|
||||
<li><a href="#org53e12f9">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgfc04144">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgebcf5ce">2.2.1. Get</a></li>
|
||||
<li><a href="#orge5db343">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7e4bbf3">2.2.3. Compute</a></li>
|
||||
<li><a href="#orge1defd6">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3fd3313">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org468a69d">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org09abc9d">2.3.1. Get</a></li>
|
||||
<li><a href="#orgef70b29">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2088e05">2.3.3. Compute</a></li>
|
||||
<li><a href="#org776f028">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org9f33c72">2.3.1. Get</a></li>
|
||||
<li><a href="#org66d5886">2.3.2. Provide</a></li>
|
||||
<li><a href="#org18575ec">2.3.3. Compute</a></li>
|
||||
<li><a href="#org923e7c3">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org668047a">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org80b8f92">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb132b5e">2.4.1. Compute</a></li>
|
||||
<li><a href="#org9590ea0">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org6d8085e">2.4.1. Compute</a></li>
|
||||
<li><a href="#org31fd272">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3714330">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orga438a7a">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1d10ea8">2.5.1. Compute</a></li>
|
||||
<li><a href="#org2c8ae28">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org434349f">2.5.1. Compute</a></li>
|
||||
<li><a href="#org4cf3b29">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga957ffc">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org5b18a62">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org1bd20ef">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org8a218d0">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org145070a">2.7. Test</a></li>
|
||||
<li><a href="#orgaa1f53c">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a41b4f" class="outline-2">
|
||||
<h2 id="org6a41b4f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcab8053" class="outline-2">
|
||||
<h2 id="orgcab8053"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b50f8d" class="outline-3">
|
||||
<h3 id="org5b50f8d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc7ae5cc" class="outline-3">
|
||||
<h3 id="orgc7ae5cc"><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> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org438837a" class="outline-3">
|
||||
<h3 id="org438837a"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org82c54ec" class="outline-3">
|
||||
<h3 id="org82c54ec"><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
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5eaab98" class="outline-3">
|
||||
<h3 id="org5eaab98"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org62851ac" class="outline-3">
|
||||
<h3 id="org62851ac"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70cfac8" class="outline-3">
|
||||
<h3 id="org70cfac8"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org762d201" class="outline-3">
|
||||
<h3 id="org762d201"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bc244b" class="outline-4">
|
||||
<h4 id="org5bc244b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgf39373e" class="outline-4">
|
||||
<h4 id="orgf39373e"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga95772b" class="outline-3">
|
||||
<h3 id="orga95772b"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org180e4ef" class="outline-3">
|
||||
<h3 id="org180e4ef"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3529c0c" class="outline-4">
|
||||
<h4 id="org3529c0c"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgc18b67f" class="outline-4">
|
||||
<h4 id="orgc18b67f"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge892a3a" class="outline-2">
|
||||
<h2 id="orge892a3a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3680326" class="outline-2">
|
||||
<h2 id="org3680326"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0563dff" class="outline-3">
|
||||
<h3 id="org0563dff"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org9c06cdf" class="outline-3">
|
||||
<h3 id="org9c06cdf"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge6ee166" class="outline-3">
|
||||
<h3 id="orge6ee166"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org8ba48f1" class="outline-3">
|
||||
<h3 id="org8ba48f1"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org1666b29" class="outline-4">
|
||||
<h4 id="org1666b29"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgebcf5ce" class="outline-4">
|
||||
<h4 id="orgebcf5ce"><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>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeffe367" class="outline-4">
|
||||
<h4 id="orgeffe367"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orge5db343" class="outline-4">
|
||||
<h4 id="orge5db343"><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_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53e12f9" class="outline-4">
|
||||
<h4 id="org53e12f9"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org7e4bbf3" class="outline-4">
|
||||
<h4 id="org7e4bbf3"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org587942a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9128cc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc04144" class="outline-4">
|
||||
<h4 id="orgfc04144"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orge1defd6" class="outline-4">
|
||||
<h4 id="orge1defd6"><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
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fd3313" class="outline-3">
|
||||
<h3 id="org3fd3313"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org468a69d" class="outline-3">
|
||||
<h3 id="org468a69d"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org09abc9d" class="outline-4">
|
||||
<h4 id="org09abc9d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9f33c72" class="outline-4">
|
||||
<h4 id="org9f33c72"><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>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef70b29" class="outline-4">
|
||||
<h4 id="orgef70b29"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org66d5886" class="outline-4">
|
||||
<h4 id="org66d5886"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<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>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2088e05" class="outline-4">
|
||||
<h4 id="org2088e05"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org18575ec" class="outline-4">
|
||||
<h4 id="org18575ec"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org9686538" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f643f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org776f028" class="outline-4">
|
||||
<h4 id="org776f028"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org923e7c3" class="outline-4">
|
||||
<h4 id="org923e7c3"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org668047a" class="outline-3">
|
||||
<h3 id="org668047a"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org80b8f92" class="outline-3">
|
||||
<h3 id="org80b8f92"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgb132b5e" class="outline-4">
|
||||
<h4 id="orgb132b5e"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org6d8085e" class="outline-4">
|
||||
<h4 id="org6d8085e"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org2717720" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdf5cf2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9590ea0" class="outline-4">
|
||||
<h4 id="org9590ea0"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org31fd272" class="outline-4">
|
||||
<h4 id="org31fd272"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3714330" class="outline-3">
|
||||
<h3 id="org3714330"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orga438a7a" class="outline-3">
|
||||
<h3 id="orga438a7a"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org1d10ea8" class="outline-4">
|
||||
<h4 id="org1d10ea8"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org434349f" class="outline-4">
|
||||
<h4 id="org434349f"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org39643dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d44dd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c8ae28" class="outline-4">
|
||||
<h4 id="org2c8ae28"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4cf3b29" class="outline-4">
|
||||
<h4 id="org4cf3b29"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga957ffc" class="outline-3">
|
||||
<h3 id="orga957ffc"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org5b18a62" class="outline-3">
|
||||
<h3 id="org5b18a62"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bd20ef" class="outline-4">
|
||||
<h4 id="org1bd20ef"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org8a218d0" class="outline-4">
|
||||
<h4 id="org8a218d0"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org145070a" class="outline-3">
|
||||
<h3 id="org145070a"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgaa1f53c" class="outline-3">
|
||||
<h3 id="orgaa1f53c"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc770c8c">1. Context</a>
|
||||
<li><a href="#org778a3b4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1866c61">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf38e4ec">1.2. Access functions</a></li>
|
||||
<li><a href="#org7f81847">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org14d7bed">1.4. Test</a></li>
|
||||
<li><a href="#org33496df">1.1. Data structure</a></li>
|
||||
<li><a href="#org310ada6">1.2. Access functions</a></li>
|
||||
<li><a href="#org37db232">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc859d7f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgedff598">2. Computation</a>
|
||||
<li><a href="#org91cbd80">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga210d14">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org276147c">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9f0c80">2.1.1. Get</a></li>
|
||||
<li><a href="#org96357ed">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6e74e1e">2.1.3. Test</a></li>
|
||||
<li><a href="#org3f2e004">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbde47a2">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb867f1c">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb912573">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orge331660">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7098255">2.2.1. Get</a></li>
|
||||
<li><a href="#orge011ea4">2.2.2. Compute</a></li>
|
||||
<li><a href="#org446c4e7">2.2.3. Test</a></li>
|
||||
<li><a href="#orge80ffbf">2.2.1. Get</a></li>
|
||||
<li><a href="#org41fd458">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4769b7b">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc770c8c" class="outline-2">
|
||||
<h2 id="orgc770c8c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org778a3b4" class="outline-2">
|
||||
<h2 id="org778a3b4"><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:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1866c61" class="outline-3">
|
||||
<h3 id="org1866c61"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org33496df" class="outline-3">
|
||||
<h3 id="org33496df"><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> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf38e4ec" class="outline-3">
|
||||
<h3 id="orgf38e4ec"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org310ada6" class="outline-3">
|
||||
<h3 id="org310ada6"><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
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f81847" class="outline-3">
|
||||
<h3 id="org7f81847"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org37db232" class="outline-3">
|
||||
<h3 id="org37db232"><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
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14d7bed" class="outline-3">
|
||||
<h3 id="org14d7bed"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc859d7f" class="outline-3">
|
||||
<h3 id="orgc859d7f"><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;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedff598" class="outline-2">
|
||||
<h2 id="orgedff598"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org91cbd80" class="outline-2">
|
||||
<h2 id="org91cbd80"><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
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga210d14" class="outline-3">
|
||||
<h3 id="orga210d14"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org276147c" class="outline-3">
|
||||
<h3 id="org276147c"><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-orgf9f0c80" class="outline-4">
|
||||
<h4 id="orgf9f0c80"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3f2e004" class="outline-4">
|
||||
<h4 id="org3f2e004"><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>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96357ed" class="outline-4">
|
||||
<h4 id="org96357ed"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbde47a2" class="outline-4">
|
||||
<h4 id="orgbde47a2"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb9e10c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6678368" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e74e1e" class="outline-4">
|
||||
<h4 id="org6e74e1e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb867f1c" class="outline-4">
|
||||
<h4 id="orgb867f1c"><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> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb912573" class="outline-3">
|
||||
<h3 id="orgb912573"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orge331660" class="outline-3">
|
||||
<h3 id="orge331660"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7098255" class="outline-4">
|
||||
<h4 id="org7098255"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge80ffbf" class="outline-4">
|
||||
<h4 id="orge80ffbf"><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>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge011ea4" class="outline-4">
|
||||
<h4 id="orge011ea4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org41fd458" class="outline-4">
|
||||
<h4 id="org41fd458"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org0845f1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org77d8efc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org446c4e7" class="outline-4">
|
||||
<h4 id="org446c4e7"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4769b7b" class="outline-4">
|
||||
<h4 id="org4769b7b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0b85d3a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgef75f54">2. Precision</a></li>
|
||||
<li><a href="#orge29b93f">3. Range</a></li>
|
||||
<li><a href="#orgccb4bd8">4. Helper functions</a></li>
|
||||
<li><a href="#org8d93c88">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgdeb96ae">2. Precision</a></li>
|
||||
<li><a href="#orgbc465e5">3. Range</a></li>
|
||||
<li><a href="#orgeddc5dd">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b85d3a" class="outline-2">
|
||||
<h2 id="org0b85d3a"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org8d93c88" class="outline-2">
|
||||
<h2 id="org8d93c88"><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
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgf649496" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd765686" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef75f54" class="outline-2">
|
||||
<h2 id="orgef75f54"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgdeb96ae" class="outline-2">
|
||||
<h2 id="orgdeb96ae"><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
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge29b93f" class="outline-2">
|
||||
<h2 id="orge29b93f"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgbc465e5" class="outline-2">
|
||||
<h2 id="orgbc465e5"><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
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgccb4bd8" class="outline-2">
|
||||
<h2 id="orgccb4bd8"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgeddc5dd" class="outline-2">
|
||||
<h2 id="orgeddc5dd"><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.
|
||||
@ -594,7 +594,7 @@ 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: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org69828ae">1. Context</a>
|
||||
<li><a href="#org1c2721b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1921065">1.1. Data structure</a></li>
|
||||
<li><a href="#org2cc7770">1.2. Access functions</a>
|
||||
<li><a href="#orgb5b3696">1.1. Data structure</a></li>
|
||||
<li><a href="#org2d7dc82">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4de212c">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga6c3452">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org0751712">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org9156fa3">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org430cf05">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgea4bc09">1.4. Test</a></li>
|
||||
<li><a href="#org50ee78d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf0c1b1e">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69828ae" class="outline-2">
|
||||
<h2 id="org69828ae"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1c2721b" class="outline-2">
|
||||
<h2 id="org1c2721b"><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:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1921065" class="outline-3">
|
||||
<h3 id="org1921065"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb5b3696" class="outline-3">
|
||||
<h3 id="orgb5b3696"><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> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cc7770" class="outline-3">
|
||||
<h3 id="org2cc7770"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2d7dc82" class="outline-3">
|
||||
<h3 id="org2d7dc82"><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
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4de212c" class="outline-4">
|
||||
<h4 id="org4de212c"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org0751712" class="outline-4">
|
||||
<h4 id="org0751712"><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.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6c3452" class="outline-4">
|
||||
<h4 id="orga6c3452"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org9156fa3" class="outline-4">
|
||||
<h4 id="org9156fa3"><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).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org430cf05" class="outline-3">
|
||||
<h3 id="org430cf05"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org50ee78d" class="outline-3">
|
||||
<h3 id="org50ee78d"><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
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgea4bc09" class="outline-3">
|
||||
<h3 id="orgea4bc09"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf0c1b1e" class="outline-3">
|
||||
<h3 id="orgf0c1b1e"><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> */
|
||||
@ -715,7 +715,7 @@ 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: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:05 -->
|
||||
<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>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0b26f92">1. Headers</a></li>
|
||||
<li><a href="#org0926353">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgd5fb70b">1. Headers</a></li>
|
||||
<li><a href="#orgf9ebf75">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org9e184ac">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org3655a25">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6af0fb4">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org1b4f077">2.1.2. API</a></li>
|
||||
<li><a href="#orgf547427">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbb3cbb1">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org9d66cb3">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org21b3580">2.1.2. API</a></li>
|
||||
<li><a href="#orgacfec0a">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org9f300f7">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf0b70fe">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgd3688f7">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac84a1e">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org300176a">2.1.6. C sources</a></li>
|
||||
<li><a href="#org2b9d795">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org113161f">2.1.8. Performance</a></li>
|
||||
<li><a href="#org0c9eb4d">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgdc3f0c1">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6c9de26">2.1.6. C sources</a></li>
|
||||
<li><a href="#org6402175">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc84c71b">2.1.8. Performance</a></li>
|
||||
<li><a href="#org38b331a">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc4151a">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org397213f">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgda0d747">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org5c6eace">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2472b92">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org2b77c17">3.1.2. API</a></li>
|
||||
<li><a href="#orgbac0ead">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org62c7ed0">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org66eb566">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org4de6c0d">3.1.2. API</a></li>
|
||||
<li><a href="#org7ab4664">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org5b3a98a">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org91c36b8">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orge1cb3ff">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0914164">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2d60d87">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgf1da313">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org065827b">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgc9c1a71">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2766756">3.1.6. C sources</a></li>
|
||||
<li><a href="#org54fd828">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org69f49ef">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4f7ff5">4. Woodbury 2x2</a>
|
||||
<li><a href="#org823a6b1">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb1eb03">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org9535043">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org003b255">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org02bd82b">4.1.2. API</a></li>
|
||||
<li><a href="#orga8abb29">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org3c78e9e">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgab36055">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org6c7182c">4.1.2. API</a></li>
|
||||
<li><a href="#orgf7bebee">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org241ef07">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf734bb">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org4077d15">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2daaa24">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6188e7b">4.1.6. C sources</a></li>
|
||||
<li><a href="#org4b4187c">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgdfa054e">4.1.8. Performance</a></li>
|
||||
<li><a href="#orga23beb8">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgafd92ac">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2c97e17">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgbbb5fc5">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3373c6e">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgba719df">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org690b72b">5. Woodbury 3x3</a>
|
||||
<li><a href="#org7f3245f">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org5214a93">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgf450a20">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5432f76">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orga0a2652">5.1.2. API</a></li>
|
||||
<li><a href="#org7a3744b">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org4bf40a9">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgde8d03c">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd79790c">5.1.2. API</a></li>
|
||||
<li><a href="#orga4c01dd">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org307dc98">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgfccf08f">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgfcf6014">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59dac00">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0c11cf7">5.1.6. C sources</a></li>
|
||||
<li><a href="#org3477440">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd7af99e">5.1.8. Performance</a></li>
|
||||
<li><a href="#org8a8ed44">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgad30624">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org12d041d">5.1.6. C sources</a></li>
|
||||
<li><a href="#org6a8c151">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0dd1516">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgff19cdd">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc6123d2">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org5db3fd8">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2c0cfad">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org70cfba9">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org44ae48e">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org2d6dbb9">6.1.2. API</a></li>
|
||||
<li><a href="#org5c6f1f1">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org58c4ca5">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orge221950">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org40bb22b">6.1.2. API</a></li>
|
||||
<li><a href="#orge404874">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org49f741b">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org9a9829d">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgd6c8d6e">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org33aa21e">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb0ad34f">6.1.6. C source</a></li>
|
||||
<li><a href="#orgcaf245a">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga78cd9c">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org99c01f3">6.1.9. Test</a></li>
|
||||
<li><a href="#org7e2703f">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd7030ca">6.1.6. C source</a></li>
|
||||
<li><a href="#org727967b">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc105156">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org8e34a03">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org55d6710">7. End of files</a></li>
|
||||
<li><a href="#orgeed9c30">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b26f92" class="outline-2">
|
||||
<h2 id="org0b26f92"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgd5fb70b" class="outline-2">
|
||||
<h2 id="orgd5fb70b"><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>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0926353" class="outline-2">
|
||||
<h2 id="org0926353"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgf9ebf75" class="outline-2">
|
||||
<h2 id="orgf9ebf75"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9e184ac" class="outline-3">
|
||||
<h3 id="org9e184ac"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org3655a25" class="outline-3">
|
||||
<h3 id="org3655a25"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6af0fb4" class="outline-4">
|
||||
<h4 id="org6af0fb4"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org9d66cb3" class="outline-4">
|
||||
<h4 id="org9d66cb3"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b4f077" class="outline-4">
|
||||
<h4 id="org1b4f077"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org21b3580" class="outline-4">
|
||||
<h4 id="org21b3580"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge81f83d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org484b26e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf547427" class="outline-4">
|
||||
<h4 id="orgf547427"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgacfec0a" class="outline-4">
|
||||
<h4 id="orgacfec0a"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb3cbb1" class="outline-4">
|
||||
<h4 id="orgbb3cbb1"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org9f300f7" class="outline-4">
|
||||
<h4 id="org9f300f7"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0b70fe" class="outline-5">
|
||||
<h5 id="orgf0b70fe"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd3688f7" class="outline-5">
|
||||
<h5 id="orgd3688f7"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac84a1e" class="outline-4">
|
||||
<h4 id="orgac84a1e"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgdc3f0c1" class="outline-4">
|
||||
<h4 id="orgdc3f0c1"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org300176a" class="outline-4">
|
||||
<h4 id="org300176a"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org6c9de26" class="outline-4">
|
||||
<h4 id="org6c9de26"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org117cd38"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="org7f86ee3"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org39d83ce"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org4211c72"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org73bde50"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgfc21dba"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b9d795" class="outline-4">
|
||||
<h4 id="org2b9d795"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org6402175" class="outline-4">
|
||||
<h4 id="org6402175"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org113161f" class="outline-4">
|
||||
<h4 id="org113161f"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgc84c71b" class="outline-4">
|
||||
<h4 id="orgc84c71b"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0c9eb4d" class="outline-4">
|
||||
<h4 id="org0c9eb4d"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org38b331a" class="outline-4">
|
||||
<h4 id="org38b331a"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcc4151a" class="outline-2">
|
||||
<h2 id="orgcc4151a"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org397213f" class="outline-2">
|
||||
<h2 id="org397213f"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgda0d747" class="outline-3">
|
||||
<h3 id="orgda0d747"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org5c6eace" class="outline-3">
|
||||
<h3 id="org5c6eace"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2472b92" class="outline-4">
|
||||
<h4 id="org2472b92"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org66eb566" class="outline-4">
|
||||
<h4 id="org66eb566"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b77c17" class="outline-4">
|
||||
<h4 id="org2b77c17"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org4de6c0d" class="outline-4">
|
||||
<h4 id="org4de6c0d"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org2edb49b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org237b14b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbac0ead" class="outline-4">
|
||||
<h4 id="orgbac0ead"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org7ab4664" class="outline-4">
|
||||
<h4 id="org7ab4664"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62c7ed0" class="outline-4">
|
||||
<h4 id="org62c7ed0"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org5b3a98a" class="outline-4">
|
||||
<h4 id="org5b3a98a"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91c36b8" class="outline-5">
|
||||
<h5 id="org91c36b8"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orge1cb3ff" class="outline-5">
|
||||
<h5 id="orge1cb3ff"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0914164" class="outline-4">
|
||||
<h4 id="org0914164"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc9c1a71" class="outline-4">
|
||||
<h4 id="orgc9c1a71"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d60d87" class="outline-4">
|
||||
<h4 id="org2d60d87"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org2766756" class="outline-4">
|
||||
<h4 id="org2766756"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgcaa9408"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="org7816c82"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgb25a863"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org58525ea"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgccb54ab"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orga773c36"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1da313" class="outline-4">
|
||||
<h4 id="orgf1da313"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org54fd828" class="outline-4">
|
||||
<h4 id="org54fd828"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org065827b" class="outline-4">
|
||||
<h4 id="org065827b"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org69f49ef" class="outline-4">
|
||||
<h4 id="org69f49ef"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge4f7ff5" class="outline-2">
|
||||
<h2 id="orge4f7ff5"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org823a6b1" class="outline-2">
|
||||
<h2 id="org823a6b1"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgbb1eb03" class="outline-3">
|
||||
<h3 id="orgbb1eb03"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org9535043" class="outline-3">
|
||||
<h3 id="org9535043"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org003b255" class="outline-4">
|
||||
<h4 id="org003b255"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgab36055" class="outline-4">
|
||||
<h4 id="orgab36055"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02bd82b" class="outline-4">
|
||||
<h4 id="org02bd82b"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org6c7182c" class="outline-4">
|
||||
<h4 id="org6c7182c"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org04a378f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9af26b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8abb29" class="outline-4">
|
||||
<h4 id="orga8abb29"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgf7bebee" class="outline-4">
|
||||
<h4 id="orgf7bebee"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c78e9e" class="outline-4">
|
||||
<h4 id="org3c78e9e"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org241ef07" class="outline-4">
|
||||
<h4 id="org241ef07"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf734bb" class="outline-5">
|
||||
<h5 id="orgaf734bb"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org4077d15" class="outline-5">
|
||||
<h5 id="org4077d15"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2daaa24" class="outline-4">
|
||||
<h4 id="org2daaa24"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgafd92ac" class="outline-4">
|
||||
<h4 id="orgafd92ac"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6188e7b" class="outline-4">
|
||||
<h4 id="org6188e7b"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org2c97e17" class="outline-4">
|
||||
<h4 id="org2c97e17"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgc714422"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="org2266c6f"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b4187c" class="outline-4">
|
||||
<h4 id="org4b4187c"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgbbb5fc5" class="outline-4">
|
||||
<h4 id="orgbbb5fc5"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfa054e" class="outline-4">
|
||||
<h4 id="orgdfa054e"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3373c6e" class="outline-4">
|
||||
<h4 id="org3373c6e"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga23beb8" class="outline-4">
|
||||
<h4 id="orga23beb8"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgba719df" class="outline-4">
|
||||
<h4 id="orgba719df"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org690b72b" class="outline-2">
|
||||
<h2 id="org690b72b"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org7f3245f" class="outline-2">
|
||||
<h2 id="org7f3245f"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org5214a93" class="outline-3">
|
||||
<h3 id="org5214a93"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgf450a20" class="outline-3">
|
||||
<h3 id="orgf450a20"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5432f76" class="outline-4">
|
||||
<h4 id="org5432f76"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgde8d03c" class="outline-4">
|
||||
<h4 id="orgde8d03c"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0a2652" class="outline-4">
|
||||
<h4 id="orga0a2652"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgd79790c" class="outline-4">
|
||||
<h4 id="orgd79790c"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org123efb7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4fb3ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a3744b" class="outline-4">
|
||||
<h4 id="org7a3744b"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orga4c01dd" class="outline-4">
|
||||
<h4 id="orga4c01dd"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bf40a9" class="outline-4">
|
||||
<h4 id="org4bf40a9"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org307dc98" class="outline-4">
|
||||
<h4 id="org307dc98"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfccf08f" class="outline-5">
|
||||
<h5 id="orgfccf08f"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgfcf6014" class="outline-5">
|
||||
<h5 id="orgfcf6014"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59dac00" class="outline-4">
|
||||
<h4 id="org59dac00"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgad30624" class="outline-4">
|
||||
<h4 id="orgad30624"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c11cf7" class="outline-4">
|
||||
<h4 id="org0c11cf7"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org12d041d" class="outline-4">
|
||||
<h4 id="org12d041d"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge8bd9d2"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="org10c53e3"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3477440" class="outline-4">
|
||||
<h4 id="org3477440"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org6a8c151" class="outline-4">
|
||||
<h4 id="org6a8c151"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7af99e" class="outline-4">
|
||||
<h4 id="orgd7af99e"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org0dd1516" class="outline-4">
|
||||
<h4 id="org0dd1516"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a8ed44" class="outline-4">
|
||||
<h4 id="org8a8ed44"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgff19cdd" class="outline-4">
|
||||
<h4 id="orgff19cdd"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc6123d2" class="outline-2">
|
||||
<h2 id="orgc6123d2"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org5db3fd8" class="outline-2">
|
||||
<h2 id="org5db3fd8"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org2c0cfad" class="outline-3">
|
||||
<h3 id="org2c0cfad"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org70cfba9" class="outline-3">
|
||||
<h3 id="org70cfba9"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44ae48e" class="outline-4">
|
||||
<h4 id="org44ae48e"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge221950" class="outline-4">
|
||||
<h4 id="orge221950"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d6dbb9" class="outline-4">
|
||||
<h4 id="org2d6dbb9"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org40bb22b" class="outline-4">
|
||||
<h4 id="org40bb22b"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="orgae3e4d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd3ccc2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c6f1f1" class="outline-4">
|
||||
<h4 id="org5c6f1f1"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orge404874" class="outline-4">
|
||||
<h4 id="orge404874"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58c4ca5" class="outline-4">
|
||||
<h4 id="org58c4ca5"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org49f741b" class="outline-4">
|
||||
<h4 id="org49f741b"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a9829d" class="outline-5">
|
||||
<h5 id="org9a9829d"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd6c8d6e" class="outline-5">
|
||||
<h5 id="orgd6c8d6e"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33aa21e" class="outline-4">
|
||||
<h4 id="org33aa21e"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org7e2703f" class="outline-4">
|
||||
<h4 id="org7e2703f"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0ad34f" class="outline-4">
|
||||
<h4 id="orgb0ad34f"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgd7030ca" class="outline-4">
|
||||
<h4 id="orgd7030ca"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org667fc7b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgc2a1030"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaf245a" class="outline-4">
|
||||
<h4 id="orgcaf245a"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org727967b" class="outline-4">
|
||||
<h4 id="org727967b"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga78cd9c" class="outline-4">
|
||||
<h4 id="orga78cd9c"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgc105156" class="outline-4">
|
||||
<h4 id="orgc105156"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99c01f3" class="outline-4">
|
||||
<h4 id="org99c01f3"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org8e34a03" class="outline-4">
|
||||
<h4 id="org8e34a03"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org55d6710" class="outline-2">
|
||||
<h2 id="org55d6710"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgeed9c30" class="outline-2">
|
||||
<h2 id="orgeed9c30"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<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);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:05</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2ebc8d1">1. CHBrClF</a>
|
||||
<li><a href="#org63bf975">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgea2ca07">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org84423ec">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org1d31e55">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org3a11de3">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgd2c2b4d">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge4f8a86">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgeca68f4">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgb998576">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f10d81">2. N2</a>
|
||||
<li><a href="#org6f837cf">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgc17787e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0a377e4">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgc79ee4e">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org16ad0f5">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org37266a6">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org722456c">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ebc8d1" class="outline-2">
|
||||
<h2 id="org2ebc8d1"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org63bf975" class="outline-2">
|
||||
<h2 id="org63bf975"><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,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgea2ca07" class="outline-3">
|
||||
<h3 id="orgea2ca07"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgd2c2b4d" class="outline-3">
|
||||
<h3 id="orgd2c2b4d"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84423ec" class="outline-3">
|
||||
<h3 id="org84423ec"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orge4f8a86" class="outline-3">
|
||||
<h3 id="orge4f8a86"><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
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d31e55" class="outline-3">
|
||||
<h3 id="org1d31e55"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgeca68f4" class="outline-3">
|
||||
<h3 id="orgeca68f4"><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)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a11de3" class="outline-3">
|
||||
<h3 id="org3a11de3"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgb998576" class="outline-3">
|
||||
<h3 id="orgb998576"><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.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f10d81" class="outline-2">
|
||||
<h2 id="org9f10d81"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org6f837cf" class="outline-2">
|
||||
<h2 id="org6f837cf"><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
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc17787e" class="outline-3">
|
||||
<h3 id="orgc17787e"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org16ad0f5" class="outline-3">
|
||||
<h3 id="org16ad0f5"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a377e4" class="outline-3">
|
||||
<h3 id="org0a377e4"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org37266a6" class="outline-3">
|
||||
<h3 id="org37266a6"><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.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc79ee4e" class="outline-3">
|
||||
<h3 id="orgc79ee4e"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org722456c" class="outline-3">
|
||||
<h3 id="org722456c"><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
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org011bd27">1. Local functions</a>
|
||||
<li><a href="#org59af148">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org58229b0">1.1. Open file</a></li>
|
||||
<li><a href="#orgff60079">1.2. Electron</a></li>
|
||||
<li><a href="#org953b79e">1.3. Nucleus</a>
|
||||
<li><a href="#orgacb6a7e">1.1. Open file</a></li>
|
||||
<li><a href="#orgfcf16c6">1.2. Electron</a></li>
|
||||
<li><a href="#orgb3fc119">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org04c1f1f">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orge3a49f3">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orga4cac53">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgc1bd4e3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org62587b4">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org2fe0d90">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbf69d6">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgd6db3cd">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org369c6bf">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org66b0cae">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org96d389a">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org23287c2">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgbe9ae4e">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org4ce0b25">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgcef8bd4">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org02cbadf">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgcfd01b5">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5e0e462">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orga8d78f5">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org9200976">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgdc40865">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org29d8087">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org10e6bd9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orge5fbed6">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orga669050">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org6d5275d">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org25229b6">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc982839">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgac4402c">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf80ed14">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org14f0228">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgc1cf9fe">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org7c865dd">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org4ecac05">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org90c5f66">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org2212480">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org040d21f">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge53f6a2">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org7a21ecf">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org5c62415">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgc00215a">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4230124">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org567dbcc">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org1c8abcf">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd680b0">2. Read everything</a></li>
|
||||
<li><a href="#org7762372">3. Test</a>
|
||||
<li><a href="#orgbd89293">2. Read everything</a></li>
|
||||
<li><a href="#orgc0b095e">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org70113d0">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org3f6fcda">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org5666343">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org8c6c778">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgac112e5">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgc705687">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orga5bbf89">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga9cfbeb">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org011bd27" class="outline-2">
|
||||
<h2 id="org011bd27"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org59af148" class="outline-2">
|
||||
<h2 id="org59af148"><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
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58229b0" class="outline-3">
|
||||
<h3 id="org58229b0"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgacb6a7e" class="outline-3">
|
||||
<h3 id="orgacb6a7e"><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
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff60079" class="outline-3">
|
||||
<h3 id="orgff60079"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgfcf16c6" class="outline-3">
|
||||
<h3 id="orgfcf16c6"><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.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org953b79e" class="outline-3">
|
||||
<h3 id="org953b79e"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgb3fc119" class="outline-3">
|
||||
<h3 id="orgb3fc119"><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.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04c1f1f" class="outline-4">
|
||||
<h4 id="org04c1f1f"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgc1bd4e3" class="outline-4">
|
||||
<h4 id="orgc1bd4e3"><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;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3a49f3" class="outline-4">
|
||||
<h4 id="orge3a49f3"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org62587b4" class="outline-4">
|
||||
<h4 id="org62587b4"><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">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4cac53" class="outline-4">
|
||||
<h4 id="orga4cac53"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org2fe0d90" class="outline-4">
|
||||
<h4 id="org2fe0d90"><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
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbf69d6" class="outline-3">
|
||||
<h3 id="orgdbf69d6"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgd6db3cd" class="outline-3">
|
||||
<h3 id="orgd6db3cd"><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.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org369c6bf" class="outline-4">
|
||||
<h4 id="org369c6bf"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org10e6bd9" class="outline-4">
|
||||
<h4 id="org10e6bd9"><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
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66b0cae" class="outline-4">
|
||||
<h4 id="org66b0cae"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orge5fbed6" class="outline-4">
|
||||
<h4 id="orge5fbed6"><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;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96d389a" class="outline-4">
|
||||
<h4 id="org96d389a"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orga669050" class="outline-4">
|
||||
<h4 id="orga669050"><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;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23287c2" class="outline-4">
|
||||
<h4 id="org23287c2"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org6d5275d" class="outline-4">
|
||||
<h4 id="org6d5275d"><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;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe9ae4e" class="outline-4">
|
||||
<h4 id="orgbe9ae4e"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org25229b6" class="outline-4">
|
||||
<h4 id="org25229b6"><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">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ce0b25" class="outline-4">
|
||||
<h4 id="org4ce0b25"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgc982839" class="outline-4">
|
||||
<h4 id="orgc982839"><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">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcef8bd4" class="outline-4">
|
||||
<h4 id="orgcef8bd4"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgac4402c" class="outline-4">
|
||||
<h4 id="orgac4402c"><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">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02cbadf" class="outline-4">
|
||||
<h4 id="org02cbadf"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgf80ed14" class="outline-4">
|
||||
<h4 id="orgf80ed14"><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">{
|
||||
@ -998,7 +998,7 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
<span style="color: #a020f0;">if</span> (shell_prim_num == <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_prim_num_X"</span>,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_index"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
|
||||
@ -1014,7 +1014,7 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_prim_num_X"</span>,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_index"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
|
||||
@ -1029,7 +1029,7 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_shell_prim_num"</span>,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_index"</span>,
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
@ -1043,10 +1043,12 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
<span style="color: #a020f0;">if</span> (k < 0 || k >= shell_num) {
|
||||
qmckl_free(context, tmp_array);
|
||||
qmckl_free(context, shell_prim_num);
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">msg</span>[128];
|
||||
sprintf(&msg[0], <span style="color: #8b2252;">"Irrelevant data in TREXIO file: k = %d"</span>, k);
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"trexio_read_basis_shell_prim_num"</span>,
|
||||
<span style="color: #8b2252;">"Irrelevant data in TREXIO file"</span>);
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_index"</span>,
|
||||
&msg[0]);
|
||||
}
|
||||
shell_prim_num[k] += 1;
|
||||
}
|
||||
@ -1054,9 +1056,6 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
qmckl_free(context, tmp_array);
|
||||
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
/* <span style="color: #b22222;">Store data</span> */
|
||||
rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
|
||||
|
||||
qmckl_free(context, shell_prim_num);
|
||||
shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
@ -1068,8 +1067,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfd01b5" class="outline-4">
|
||||
<h4 id="orgcfd01b5"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org14f0228" class="outline-4">
|
||||
<h4 id="org14f0228"><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">{
|
||||
@ -1149,8 +1148,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e0e462" class="outline-4">
|
||||
<h4 id="org5e0e462"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgc1cf9fe" class="outline-4">
|
||||
<h4 id="orgc1cf9fe"><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">{
|
||||
@ -1195,8 +1194,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8d78f5" class="outline-4">
|
||||
<h4 id="orga8d78f5"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org7c865dd" class="outline-4">
|
||||
<h4 id="org7c865dd"><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">{
|
||||
@ -1241,8 +1240,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9200976" class="outline-4">
|
||||
<h4 id="org9200976"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org4ecac05" class="outline-4">
|
||||
<h4 id="org4ecac05"><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">{
|
||||
@ -1287,8 +1286,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc40865" class="outline-4">
|
||||
<h4 id="orgdc40865"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org90c5f66" class="outline-4">
|
||||
<h4 id="org90c5f66"><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">{
|
||||
@ -1333,8 +1332,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29d8087" class="outline-4">
|
||||
<h4 id="org29d8087"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org2212480" class="outline-4">
|
||||
<h4 id="org2212480"><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">{
|
||||
@ -1389,8 +1388,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org040d21f" class="outline-3">
|
||||
<h3 id="org040d21f"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge53f6a2" class="outline-3">
|
||||
<h3 id="orge53f6a2"><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.
|
||||
@ -1416,8 +1415,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a21ecf" class="outline-4">
|
||||
<h4 id="org7a21ecf"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgc00215a" class="outline-4">
|
||||
<h4 id="orgc00215a"><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;
|
||||
@ -1440,8 +1439,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c62415" class="outline-4">
|
||||
<h4 id="org5c62415"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4230124" class="outline-4">
|
||||
<h4 id="org4230124"><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">{
|
||||
@ -1490,12 +1489,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org567dbcc" class="outline-3">
|
||||
<h3 id="org567dbcc"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org1c8abcf" class="outline-3">
|
||||
<h3 id="org1c8abcf"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcd680b0" class="outline-2">
|
||||
<h2 id="orgcd680b0"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgbd89293" class="outline-2">
|
||||
<h2 id="orgbd89293"><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>
|
||||
@ -1570,8 +1569,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7762372" class="outline-2">
|
||||
<h2 id="org7762372"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgc0b095e" class="outline-2">
|
||||
<h2 id="orgc0b095e"><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
|
||||
@ -1595,8 +1594,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70113d0" class="outline-4">
|
||||
<h4 id="org70113d0"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgac112e5" class="outline-4">
|
||||
<h4 id="orgac112e5"><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>);
|
||||
@ -1614,8 +1613,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f6fcda" class="outline-4">
|
||||
<h4 id="org3f6fcda"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgc705687" class="outline-4">
|
||||
<h4 id="orgc705687"><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>);
|
||||
@ -1655,8 +1654,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5666343" class="outline-4">
|
||||
<h4 id="org5666343"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orga5bbf89" class="outline-4">
|
||||
<h4 id="orga5bbf89"><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>);
|
||||
@ -1764,8 +1763,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c6c778" class="outline-4">
|
||||
<h4 id="org8c6c778"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orga9cfbeb" class="outline-4">
|
||||
<h4 id="orga9cfbeb"><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>);
|
||||
@ -1781,7 +1780,7 @@ printf(<span style="color: #8b2252;">"MO coefs\n"</span>);
|
||||
rc = qmckl_get_mo_basis_coefficient(context, mo_coef, mo_num*ao_num);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<ao_num * mo_num ; i++) {
|
||||
printf(<span style="color: #8b2252;">"%d %e %e %e\n"</span>, i, mo_coef[i], chbrclf_mo_coef[i],
|
||||
printf(<span style="color: #8b2252;">"%d %e %e %e\n"</span>, i, mo_coef[i], chbrclf_mo_coef[i],
|
||||
( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i])) );
|
||||
assert ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i]) < 1.e-12 );
|
||||
}
|
||||
@ -1796,7 +1795,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</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>
|
||||
<!-- 2023-10-06 Fri 09:36 -->
|
||||
<!-- 2023-11-15 Wed 12:04 -->
|
||||
<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>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge3d8c4f">1. Verificarlo probes</a>
|
||||
<li><a href="#org2700c57">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org22fe6cb">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8042bcf">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org245fed8">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org030d0a4">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0b16f8f">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org68284be">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org83c91f9">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org9b1b005">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdc43a6e">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3f9e8a6">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="#orge403062">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgcec79fc">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3d8c4f" class="outline-2">
|
||||
<h2 id="orge3d8c4f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org2700c57" class="outline-2">
|
||||
<h2 id="org2700c57"><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
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org22fe6cb" class="outline-3">
|
||||
<h3 id="org22fe6cb"><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-org68284be" class="outline-3">
|
||||
<h3 id="org68284be"><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>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8042bcf" class="outline-3">
|
||||
<h3 id="org8042bcf"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org83c91f9" class="outline-3">
|
||||
<h3 id="org83c91f9"><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>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org245fed8" class="outline-3">
|
||||
<h3 id="org245fed8"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org9b1b005" class="outline-3">
|
||||
<h3 id="org9b1b005"><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>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org030d0a4" class="outline-3">
|
||||
<h3 id="org030d0a4"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgdc43a6e" class="outline-3">
|
||||
<h3 id="orgdc43a6e"><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>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b16f8f" class="outline-3">
|
||||
<h3 id="org0b16f8f"><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-org3f9e8a6" class="outline-3">
|
||||
<h3 id="org3f9e8a6"><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>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge403062" class="outline-2">
|
||||
<h2 id="orge403062"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgcec79fc" class="outline-2">
|
||||
<h2 id="orgcec79fc"><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>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-10-06 Fri 09:36</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user