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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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<!-- 2024-11-04 Mon 15:49 -->
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<!-- 2024-11-04 Mon 16:06 -->
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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
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:49</p>
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||||
<p class="date">Created: 2024-11-04 Mon 16:06</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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<!-- 2024-11-04 Mon 15:49 -->
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<!-- 2024-11-04 Mon 16:06 -->
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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>
|
||||
<li><a href="#org5e840f2">1. Installing QMCkl</a>
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||||
<li><a href="#orgf24e665">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgd655675">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org27cb67d">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orga7647cf">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgb80671f">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="#org39ff2b0">2. Using QMCkl</a></li>
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||||
<li><a href="#orge0e8bcb">3. Developing in QMCkl</a>
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||||
<li><a href="#orgb25141c">2. Using QMCkl</a></li>
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||||
<li><a href="#org370f847">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org94df78a">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgaad7f86">3.2. Source code editing</a></li>
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||||
<li><a href="#org2c1d802">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org91508a7">3.4. Coding rules</a></li>
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<li><a href="#org99febe8">3.5. Design of the library</a></li>
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<li><a href="#org2368407">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgfb3ba25">3.7. Application programming interface</a></li>
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<li><a href="#orgdcd471d">3.8. Global state</a></li>
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||||
<li><a href="#orgf9dfb88">3.9. Headers</a></li>
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<li><a href="#orge469d9e">3.10. Low-level functions</a></li>
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<li><a href="#org84f3f02">3.11. High-level functions</a></li>
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<li><a href="#orgde0b0e1">3.12. Numerical precision</a></li>
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||||
<li><a href="#org111117f">3.13. Algorithms</a></li>
|
||||
<li><a href="#org9a5dfc1">3.1. Literate programming</a></li>
|
||||
<li><a href="#org142c634">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgb974af9">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org03f2967">3.4. Coding rules</a></li>
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||||
<li><a href="#org90b7577">3.5. Design of the library</a></li>
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||||
<li><a href="#orgd3d94cb">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgcf11238">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgc6f8ab9">3.8. Global state</a></li>
|
||||
<li><a href="#orga27367a">3.9. Headers</a></li>
|
||||
<li><a href="#org8277fa2">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org87d44f6">3.11. High-level functions</a></li>
|
||||
<li><a href="#org82da6c1">3.12. Numerical precision</a></li>
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<li><a href="#org67aa99a">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-org5e840f2" class="outline-2">
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||||
<h2 id="org5e840f2"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgf24e665" class="outline-2">
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||||
<h2 id="orgf24e665"><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-orgd655675" class="outline-3">
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<h3 id="orgd655675"><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-orga7647cf" class="outline-3">
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||||
<h3 id="orga7647cf"><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-org27cb67d" class="outline-3">
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<h3 id="org27cb67d"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-orgb80671f" class="outline-3">
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||||
<h3 id="orgb80671f"><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-org39ff2b0" class="outline-2">
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<h2 id="org39ff2b0"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgb25141c" class="outline-2">
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<h2 id="orgb25141c"><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-orge0e8bcb" class="outline-2">
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<h2 id="orge0e8bcb"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org370f847" class="outline-2">
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<h2 id="org370f847"><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-org94df78a" class="outline-3">
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<h3 id="org94df78a"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org9a5dfc1" class="outline-3">
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<h3 id="org9a5dfc1"><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-orgaad7f86" class="outline-3">
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<h3 id="orgaad7f86"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org142c634" class="outline-3">
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<h3 id="org142c634"><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-org2c1d802" class="outline-3">
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<h3 id="org2c1d802"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgb974af9" class="outline-3">
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||||
<h3 id="orgb974af9"><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-org91508a7" class="outline-3">
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||||
<h3 id="org91508a7"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org03f2967" class="outline-3">
|
||||
<h3 id="org03f2967"><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-org99febe8" class="outline-3">
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||||
<h3 id="org99febe8"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-org90b7577" class="outline-3">
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||||
<h3 id="org90b7577"><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-org2368407" class="outline-3">
|
||||
<h3 id="org2368407"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgd3d94cb" class="outline-3">
|
||||
<h3 id="orgd3d94cb"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -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-orgfb3ba25" class="outline-3">
|
||||
<h3 id="orgfb3ba25"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgcf11238" class="outline-3">
|
||||
<h3 id="orgcf11238"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -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-orgdcd471d" class="outline-3">
|
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<h3 id="orgdcd471d"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgc6f8ab9" class="outline-3">
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||||
<h3 id="orgc6f8ab9"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
|
||||
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="org47a0e52">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org0ed611b">=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-orgf9dfb88" class="outline-3">
|
||||
<h3 id="orgf9dfb88"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orga27367a" class="outline-3">
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||||
<h3 id="orga27367a"><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
|
||||
@ -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-orge469d9e" class="outline-3">
|
||||
<h3 id="orge469d9e"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org8277fa2" class="outline-3">
|
||||
<h3 id="org8277fa2"><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="#org47a0e52"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org0ed611b"><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-org84f3f02" class="outline-3">
|
||||
<h3 id="org84f3f02"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org87d44f6" class="outline-3">
|
||||
<h3 id="org87d44f6"><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-orgde0b0e1" class="outline-3">
|
||||
<h3 id="orgde0b0e1"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org82da6c1" class="outline-3">
|
||||
<h3 id="org82da6c1"><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="#org47a0e52"><code>context</code></a> variable.
|
||||
specified in the <a href="#org0ed611b"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org111117f" class="outline-3">
|
||||
<h3 id="org111117f"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org67aa99a" class="outline-3">
|
||||
<h3 id="org67aa99a"><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: 2024-11-04 Mon 15:49</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:06</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga8d7d00">1. Introduction</a></li>
|
||||
<li><a href="#org76fda72">2. Context</a>
|
||||
<li><a href="#org1283fac">1. Introduction</a></li>
|
||||
<li><a href="#orgec1f4fd">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org426e7bd">2.1. Constant data</a>
|
||||
<li><a href="#org73f0b8c">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org1380300">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgc5ac6bc">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9311706">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org35321c1">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org7c58694">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org6254d8e">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8bf852">2.1.2. Access functions</a>
|
||||
<li><a href="#orgc9d28af">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org440f78a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org7ae577f">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc32c137">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga6092ea">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79a407c">2.2. Computed data</a>
|
||||
<li><a href="#orgcaff06b">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org42e244e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org9b79550">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org1da6d74">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orge75e01c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga6caba1">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org924f5a3">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0063a5">3. Radial part</a>
|
||||
<li><a href="#org1579d4e">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2e5b446">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org8f8ee6c">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgd3cb134">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org89fc501">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgcd2b833">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org7bcf979">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4141ea6">4. Polynomial part</a>
|
||||
<li><a href="#org59790f2">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgec60c07">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org0726871">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org3c67797">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge87a147">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3a155f">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org5dce25f">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org8f04d80">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org5b9f295">5.2. Values only</a>
|
||||
<li><a href="#org0295666">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orga462ce0">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org94df931">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org220313c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org998e90e">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org74301a4">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5f46c93">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org42f5ce2">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org45977b9">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgc9ff4f0">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orge3f4584">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orge111c56">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org2ff7a44">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org0a63019">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org8714931">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orge3628b4">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8d7d00" class="outline-2">
|
||||
<h2 id="orga8d7d00"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org1283fac" class="outline-2">
|
||||
<h2 id="org1283fac"><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
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76fda72" class="outline-2">
|
||||
<h2 id="org76fda72"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgec1f4fd" class="outline-2">
|
||||
<h2 id="orgec1f4fd"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org426e7bd" class="outline-3">
|
||||
<h3 id="org426e7bd"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org73f0b8c" class="outline-3">
|
||||
<h3 id="org73f0b8c"><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="org8692cea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72132f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org5010c9f"><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="org3b4166b"><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>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org3da19c1"><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="org9a3b7f9"><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>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1380300" class="outline-4">
|
||||
<h4 id="org1380300"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgc5ac6bc" class="outline-4">
|
||||
<h4 id="orgc5ac6bc"><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="#org76fda72">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgec1f4fd">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9311706" class="outline-5">
|
||||
<h5 id="org9311706"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org7c58694" class="outline-5">
|
||||
<h5 id="org7c58694"><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
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35321c1" class="outline-5">
|
||||
<h5 id="org35321c1"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6254d8e" class="outline-5">
|
||||
<h5 id="org6254d8e"><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>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8bf852" class="outline-4">
|
||||
<h4 id="orga8bf852"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgc9d28af" class="outline-4">
|
||||
<h4 id="orgc9d28af"><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="#org76fda72">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgec1f4fd">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org440f78a" class="outline-5">
|
||||
<h5 id="org440f78a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc32c137" class="outline-5">
|
||||
<h5 id="orgc32c137"><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>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ae577f" class="outline-5">
|
||||
<h5 id="org7ae577f"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga6092ea" class="outline-5">
|
||||
<h5 id="orga6092ea"><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>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79a407c" class="outline-3">
|
||||
<h3 id="org79a407c"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgcaff06b" class="outline-3">
|
||||
<h3 id="orgcaff06b"><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:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42e244e" class="outline-4">
|
||||
<h4 id="org42e244e"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orge75e01c" class="outline-4">
|
||||
<h4 id="orge75e01c"><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
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b79550" class="outline-4">
|
||||
<h4 id="org9b79550"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orga6caba1" class="outline-4">
|
||||
<h4 id="orga6caba1"><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:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1da6d74" class="outline-4">
|
||||
<h4 id="org1da6d74"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org924f5a3" class="outline-4">
|
||||
<h4 id="org924f5a3"><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>
|
||||
@ -1556,7 +1556,7 @@ 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="#org8f8ee6c">3.2</a>.
|
||||
See section <a href="#orgcd2b833">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org8f8ee6c">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgd3cb134">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org7bcf979">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orgd3cb134">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="#orgf3a155f">5</a>.
|
||||
See section <a href="#org5dce25f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ 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="#orgf3a155f">5</a>.
|
||||
the current coordinates. See section <a href="#org5dce25f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0063a5" class="outline-2">
|
||||
<h2 id="orga0063a5"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org1579d4e" class="outline-2">
|
||||
<h2 id="org1579d4e"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2e5b446" class="outline-3">
|
||||
<h3 id="org2e5b446"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org89fc501" class="outline-3">
|
||||
<h3 id="org89fc501"><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-org8f8ee6c" class="outline-3">
|
||||
<h3 id="org8f8ee6c"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgcd2b833" class="outline-3">
|
||||
<h3 id="orgcd2b833"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgd1f5d41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d71584" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3cb134" class="outline-3">
|
||||
<h3 id="orgd3cb134"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org7bcf979" class="outline-3">
|
||||
<h3 id="org7bcf979"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org4a8b38b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa5da58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4141ea6" class="outline-2">
|
||||
<h2 id="org4141ea6"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org59790f2" class="outline-2">
|
||||
<h2 id="org59790f2"><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
|
||||
@ -2249,8 +2249,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec60c07" class="outline-3">
|
||||
<h3 id="orgec60c07"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org3c67797" class="outline-3">
|
||||
<h3 id="org3c67797"><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>
|
||||
@ -2262,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orga649645" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1f8a6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0726871" class="outline-3">
|
||||
<h3 id="org0726871"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orge87a147" class="outline-3">
|
||||
<h3 id="orge87a147"><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 \(\mathbf{R}_i\)
|
||||
@ -2449,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgc90c13f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga095ad4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,12 +3245,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3a155f" class="outline-2">
|
||||
<h2 id="orgf3a155f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org5dce25f" class="outline-2">
|
||||
<h2 id="org5dce25f"><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-org8f04d80" class="outline-3">
|
||||
<h3 id="org8f04d80"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org0295666" class="outline-3">
|
||||
<h3 id="org0295666"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3416,14 +3416,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b9f295" class="outline-3">
|
||||
<h3 id="org5b9f295"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-orga462ce0" class="outline-3">
|
||||
<h3 id="orga462ce0"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org94df931" class="outline-4">
|
||||
<h4 id="org94df931"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org74301a4" class="outline-4">
|
||||
<h4 id="org74301a4"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org41272da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org34cc8f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3663,10 +3663,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org220313c" class="outline-4">
|
||||
<h4 id="org220313c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5f46c93" class="outline-4">
|
||||
<h4 id="org5f46c93"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org1decc68" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org633f5ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3824,8 +3824,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org998e90e" class="outline-4">
|
||||
<h4 id="org998e90e"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org42f5ce2" class="outline-4">
|
||||
<h4 id="org42f5ce2"><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_value_doc</span> (
|
||||
@ -3874,14 +3874,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45977b9" class="outline-3">
|
||||
<h3 id="org45977b9"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgc9ff4f0" class="outline-3">
|
||||
<h3 id="orgc9ff4f0"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-orge3f4584" class="outline-4">
|
||||
<h4 id="orge3f4584"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org0a63019" class="outline-4">
|
||||
<h4 id="org0a63019"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="orga78d843" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org055603f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4149,10 +4149,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge111c56" class="outline-4">
|
||||
<h4 id="orge111c56"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org8714931" class="outline-4">
|
||||
<h4 id="org8714931"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org99e0cd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93fc8e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4311,8 +4311,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2ff7a44" class="outline-4">
|
||||
<h4 id="org2ff7a44"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orge3628b4" class="outline-4">
|
||||
<h4 id="orge3628b4"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<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> (
|
||||
@ -4364,7 +4364,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#orgad6faad">-</a></li>
|
||||
<li><a href="#orgf13781e">1. Data types</a>
|
||||
<li><a href="#org8e8ca5f">-</a></li>
|
||||
<li><a href="#orgecd9e4f">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgea58e2f">1.1. Vector</a></li>
|
||||
<li><a href="#orgaeb8f62">1.2. Matrix</a></li>
|
||||
<li><a href="#org6339d9a">1.3. Tensor</a></li>
|
||||
<li><a href="#org2f56f61">1.4. Reshaping</a>
|
||||
<li><a href="#orge259c45">1.1. Vector</a></li>
|
||||
<li><a href="#org6c7192b">1.2. Matrix</a></li>
|
||||
<li><a href="#orgb404642">1.3. Tensor</a></li>
|
||||
<li><a href="#org8b3fe97">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgffa5a6f">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgd9189c9">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org32fd5dc">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgc8029d3">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orge2de92b">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orged520a7">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org32e1be5">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org8249515">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgc09c229">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org55a1804">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org9de4ae8">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgb8e032d">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f80113">1.5. Access macros</a></li>
|
||||
<li><a href="#orgb3c0367">1.6. Set all elements</a>
|
||||
<li><a href="#org01da6cc">1.5. Access macros</a></li>
|
||||
<li><a href="#org57da60c">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org0097b0a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgc0551cc">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgf66b379">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org5d3bbec">1.6.1. Vector</a></li>
|
||||
<li><a href="#org219f9bd">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org1290683">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge81d9c6">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org76896d3">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org211f816">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3b2bf10">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7716af5">2. Matrix operations</a>
|
||||
<li><a href="#orge392ecc">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org1e58fc9">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orga31b9c1">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org2bfa53e">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org040ad34">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org10c9943">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orge9b42a4">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgd927e95">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org9158f78">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org8a984b0">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga32950e">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3602eb6">2.5.1. C interface</a></li>
|
||||
<li><a href="#org01fd716">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org376c171">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgdac782d">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7832965">3. Utilities</a></li>
|
||||
<li><a href="#org61bdb4a">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad6faad" class="outline-2">
|
||||
<h2 id="orgad6faad">-</h2>
|
||||
<div class="outline-text-2" id="text-orgad6faad">
|
||||
<div id="outline-container-org8e8ca5f" class="outline-2">
|
||||
<h2 id="org8e8ca5f">-</h2>
|
||||
<div class="outline-text-2" id="text-org8e8ca5f">
|
||||
<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-orgf13781e" class="outline-2">
|
||||
<h2 id="orgf13781e"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgecd9e4f" class="outline-2">
|
||||
<h2 id="orgecd9e4f"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgea58e2f" class="outline-3">
|
||||
<h3 id="orgea58e2f"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orge259c45" class="outline-3">
|
||||
<h3 id="orge259c45"><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-orgaeb8f62" class="outline-3">
|
||||
<h3 id="orgaeb8f62"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org6c7192b" class="outline-3">
|
||||
<h3 id="org6c7192b"><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-org6339d9a" class="outline-3">
|
||||
<h3 id="org6339d9a"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgb404642" class="outline-3">
|
||||
<h3 id="orgb404642"><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-org2f56f61" class="outline-3">
|
||||
<h3 id="org2f56f61"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org8b3fe97" class="outline-3">
|
||||
<h3 id="org8b3fe97"><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-orgffa5a6f" class="outline-4">
|
||||
<h4 id="orgffa5a6f"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org32e1be5" class="outline-4">
|
||||
<h4 id="org32e1be5"><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-orgd9189c9" class="outline-4">
|
||||
<h4 id="orgd9189c9"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org8249515" class="outline-4">
|
||||
<h4 id="org8249515"><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-org32fd5dc" class="outline-4">
|
||||
<h4 id="org32fd5dc"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgc09c229" class="outline-4">
|
||||
<h4 id="orgc09c229"><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-orgc8029d3" class="outline-4">
|
||||
<h4 id="orgc8029d3"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org55a1804" class="outline-4">
|
||||
<h4 id="org55a1804"><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-orge2de92b" class="outline-4">
|
||||
<h4 id="orge2de92b"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org9de4ae8" class="outline-4">
|
||||
<h4 id="org9de4ae8"><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-orged520a7" class="outline-4">
|
||||
<h4 id="orged520a7"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgb8e032d" class="outline-4">
|
||||
<h4 id="orgb8e032d"><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-org8f80113" class="outline-3">
|
||||
<h3 id="org8f80113"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org01da6cc" class="outline-3">
|
||||
<h3 id="org01da6cc"><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-orgb3c0367" class="outline-3">
|
||||
<h3 id="orgb3c0367"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org57da60c" class="outline-3">
|
||||
<h3 id="org57da60c"><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-org0097b0a" class="outline-4">
|
||||
<h4 id="org0097b0a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org5d3bbec" class="outline-4">
|
||||
<h4 id="org5d3bbec"><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-orgc0551cc" class="outline-4">
|
||||
<h4 id="orgc0551cc"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org219f9bd" class="outline-4">
|
||||
<h4 id="org219f9bd"><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-orgf66b379" class="outline-4">
|
||||
<h4 id="orgf66b379"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org1290683" class="outline-4">
|
||||
<h4 id="org1290683"><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-orge81d9c6" class="outline-3">
|
||||
<h3 id="orge81d9c6"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org211f816" class="outline-3">
|
||||
<h3 id="org211f816"><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-org76896d3" class="outline-3">
|
||||
<h3 id="org76896d3"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org3b2bf10" class="outline-3">
|
||||
<h3 id="org3b2bf10"><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-org7716af5" class="outline-2">
|
||||
<h2 id="org7716af5"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orge392ecc" class="outline-2">
|
||||
<h2 id="orge392ecc"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1e58fc9" class="outline-3">
|
||||
<h3 id="org1e58fc9"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orge9b42a4" class="outline-3">
|
||||
<h3 id="orge9b42a4"><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="orgb8fc9f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a3c33a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga31b9c1" class="outline-3">
|
||||
<h3 id="orga31b9c1"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgd927e95" class="outline-3">
|
||||
<h3 id="orgd927e95"><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="org0622011" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org44b2544" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bfa53e" class="outline-3">
|
||||
<h3 id="org2bfa53e"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org9158f78" class="outline-3">
|
||||
<h3 id="org9158f78"><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="org430f4f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e3a4c2" 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-org040ad34" class="outline-3">
|
||||
<h3 id="org040ad34"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org8a984b0" class="outline-3">
|
||||
<h3 id="org8a984b0"><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="org96d62be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0544653" 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-org10c9943" class="outline-3">
|
||||
<h3 id="org10c9943"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orga32950e" class="outline-3">
|
||||
<h3 id="orga32950e"><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="org663b8e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4a17173" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3602eb6" class="outline-4">
|
||||
<h4 id="org3602eb6"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org01fd716" class="outline-4">
|
||||
<h4 id="org01fd716"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org376c171" class="outline-3">
|
||||
<h3 id="org376c171"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgdac782d" class="outline-3">
|
||||
<h3 id="orgdac782d"><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-org7832965" class="outline-2">
|
||||
<h2 id="org7832965"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org61bdb4a" class="outline-2">
|
||||
<h2 id="org61bdb4a"><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: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#org3110591">1. Context handling</a>
|
||||
<li><a href="#orge53f102">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org2891c65">1.1. Data structure</a></li>
|
||||
<li><a href="#org7f828f4">1.2. Creation</a></li>
|
||||
<li><a href="#org70c13a6">1.3. Locking</a></li>
|
||||
<li><a href="#org3e2ddb4">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orga9c334b">1.5. Destroy</a></li>
|
||||
<li><a href="#orgde68648">1.1. Data structure</a></li>
|
||||
<li><a href="#org02bf435">1.2. Creation</a></li>
|
||||
<li><a href="#orgd2302cb">1.3. Locking</a></li>
|
||||
<li><a href="#org4604aae">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org8f714b0">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3110591" class="outline-2">
|
||||
<h2 id="org3110591"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orge53f102" class="outline-2">
|
||||
<h2 id="orge53f102"><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="orgad06fcb"><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="org1253865"><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-org2891c65" class="outline-3">
|
||||
<h3 id="org2891c65"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgde68648" class="outline-3">
|
||||
<h3 id="orgde68648"><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="#org7f828f4"><code>qmckl_context_create</code></a> <a href="#orga9c334b"><code>qmckl_context_destroy</code></a> and <a href="#org3e2ddb4"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org02bf435"><code>qmckl_context_create</code></a> <a href="#org8f714b0"><code>qmckl_context_destroy</code></a> and <a href="#org4604aae"><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-org7f828f4" class="outline-3">
|
||||
<h3 id="org7f828f4"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org02bf435" class="outline-3">
|
||||
<h3 id="org02bf435"><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-org70c13a6" class="outline-3">
|
||||
<h3 id="org70c13a6"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgd2302cb" class="outline-3">
|
||||
<h3 id="orgd2302cb"><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-org3e2ddb4" class="outline-3">
|
||||
<h3 id="org3e2ddb4"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org4604aae" class="outline-3">
|
||||
<h3 id="org4604aae"><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-orga9c334b" class="outline-3">
|
||||
<h3 id="orga9c334b"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org8f714b0" class="outline-3">
|
||||
<h3 id="org8f714b0"><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: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#orgb98cae6">1. Context</a>
|
||||
<li><a href="#org80ea7f7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7a9c682">1.1. Data structure</a></li>
|
||||
<li><a href="#orgad51320">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb032d00">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd81e6c4">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org89025ec">1.5. Test</a></li>
|
||||
<li><a href="#org46b8fb4">1.1. Data structure</a></li>
|
||||
<li><a href="#org301e88a">1.2. Access functions</a></li>
|
||||
<li><a href="#org5e6fda2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org274328c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga3ab1c1">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1489e81">2. Computation</a>
|
||||
<li><a href="#org5afc89c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd19cf4b">2.1. Determinant matrix</a>
|
||||
<li><a href="#org8263ebe">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9396130">2.1.1. Get</a></li>
|
||||
<li><a href="#org3b2e601">2.1.2. Provide</a></li>
|
||||
<li><a href="#org952ec9f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org647d4f7">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgdb1d5fc">2.1.5. Test</a></li>
|
||||
<li><a href="#orgf9ec91b">2.1.1. Get</a></li>
|
||||
<li><a href="#orga7c6579">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge6e70fa">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc2cda3b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd90c9d3">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdab7852">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org729617e">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7d0dc6">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfd18f83">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbccb983">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbe7bf27">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org7e836c7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb1566e8">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1a57bf8">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org68f33bd">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-orgb98cae6" class="outline-2">
|
||||
<h2 id="orgb98cae6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org80ea7f7" class="outline-2">
|
||||
<h2 id="org80ea7f7"><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-org7a9c682" class="outline-3">
|
||||
<h3 id="org7a9c682"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org46b8fb4" class="outline-3">
|
||||
<h3 id="org46b8fb4"><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-orgad51320" class="outline-3">
|
||||
<h3 id="orgad51320"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org301e88a" class="outline-3">
|
||||
<h3 id="org301e88a"><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-orgb032d00" class="outline-3">
|
||||
<h3 id="orgb032d00"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5e6fda2" class="outline-3">
|
||||
<h3 id="org5e6fda2"><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-orgd81e6c4" class="outline-3">
|
||||
<h3 id="orgd81e6c4"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org274328c" class="outline-3">
|
||||
<h3 id="org274328c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org89025ec" class="outline-3">
|
||||
<h3 id="org89025ec"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orga3ab1c1" class="outline-3">
|
||||
<h3 id="orga3ab1c1"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1489e81" class="outline-2">
|
||||
<h2 id="org1489e81"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5afc89c" class="outline-2">
|
||||
<h2 id="org5afc89c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd19cf4b" class="outline-3">
|
||||
<h3 id="orgd19cf4b"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org8263ebe" class="outline-3">
|
||||
<h3 id="org8263ebe"><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-org9396130" class="outline-4">
|
||||
<h4 id="org9396130"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf9ec91b" class="outline-4">
|
||||
<h4 id="orgf9ec91b"><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-org3b2e601" class="outline-4">
|
||||
<h4 id="org3b2e601"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga7c6579" class="outline-4">
|
||||
<h4 id="orga7c6579"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org952ec9f" class="outline-4">
|
||||
<h4 id="org952ec9f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orge6e70fa" class="outline-4">
|
||||
<h4 id="orge6e70fa"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org84b8602" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b80ceb" 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-org647d4f7" class="outline-4">
|
||||
<h4 id="org647d4f7"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgc2cda3b" class="outline-4">
|
||||
<h4 id="orgc2cda3b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org52751dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f0fde2" 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-orgdb1d5fc" class="outline-4">
|
||||
<h4 id="orgdb1d5fc"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgd90c9d3" class="outline-4">
|
||||
<h4 id="orgd90c9d3"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdab7852" class="outline-3">
|
||||
<h3 id="orgdab7852"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org729617e" class="outline-3">
|
||||
<h3 id="org729617e"><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-orgc7d0dc6" class="outline-4">
|
||||
<h4 id="orgc7d0dc6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7e836c7" class="outline-4">
|
||||
<h4 id="org7e836c7"><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-orgfd18f83" class="outline-4">
|
||||
<h4 id="orgfd18f83"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb1566e8" class="outline-4">
|
||||
<h4 id="orgb1566e8"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbccb983" class="outline-4">
|
||||
<h4 id="orgbccb983"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org1a57bf8" class="outline-4">
|
||||
<h4 id="org1a57bf8"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8977b77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge5e1f5d" 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-orgbe7bf27" class="outline-4">
|
||||
<h4 id="orgbe7bf27"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org68f33bd" class="outline-4">
|
||||
<h4 id="org68f33bd"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org947181f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org40260de" 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: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#orgd1f2b6c">1. Squared distance</a>
|
||||
<li><a href="#org29a41da">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2bc9e9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org6ecbbe8">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9a643b2">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgca1b514">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ffdbec">2. Distance</a>
|
||||
<li><a href="#org95636fc">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2425454">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgbc8566d">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2abca6b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5329254">2.1.2. C header</a></li>
|
||||
<li><a href="#org88919de">2.1.3. Source</a></li>
|
||||
<li><a href="#org8f1f8df">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgdf5e4de">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge039836">2.1.2. C header</a></li>
|
||||
<li><a href="#orga868c59">2.1.3. Source</a></li>
|
||||
<li><a href="#org3709140">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50ea9e1">3. Rescaled Distance</a>
|
||||
<li><a href="#orgf93edde">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf500f27">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgff58bc0">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd63e0d4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org5012f21">3.1.2. C header</a></li>
|
||||
<li><a href="#org2f2bbb3">3.1.3. Source</a></li>
|
||||
<li><a href="#orgc4db4a2">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgaa2ee7f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org835c7a5">3.1.2. C header</a></li>
|
||||
<li><a href="#org9a76ccc">3.1.3. Source</a></li>
|
||||
<li><a href="#orgb9311ef">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2fa36c1">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org83a8b34">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgccf003b">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org7d072e8">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1f2b6c" class="outline-2">
|
||||
<h2 id="orgd1f2b6c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org29a41da" class="outline-2">
|
||||
<h2 id="org29a41da"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb2bc9e9" class="outline-3">
|
||||
<h3 id="orgb2bc9e9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org6ecbbe8" class="outline-3">
|
||||
<h3 id="org6ecbbe8"><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="org1d49879" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4a340e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a643b2" class="outline-4">
|
||||
<h4 id="org9a643b2"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgca1b514" class="outline-4">
|
||||
<h4 id="orgca1b514"><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
|
||||
@ -689,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9ffdbec" class="outline-2">
|
||||
<h2 id="org9ffdbec"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org95636fc" class="outline-2">
|
||||
<h2 id="org95636fc"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2425454" class="outline-3">
|
||||
<h3 id="org2425454"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgbc8566d" class="outline-3">
|
||||
<h3 id="orgbc8566d"><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
|
||||
@ -712,7 +712,7 @@ 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="org0102ca2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35faf95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2abca6b" class="outline-4">
|
||||
<h4 id="org2abca6b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdf5e4de" class="outline-4">
|
||||
<h4 id="orgdf5e4de"><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>
|
||||
@ -832,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5329254" class="outline-4">
|
||||
<h4 id="org5329254"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge039836" class="outline-4">
|
||||
<h4 id="orge039836"><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> (
|
||||
@ -853,8 +853,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88919de" class="outline-4">
|
||||
<h4 id="org88919de"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga868c59" class="outline-4">
|
||||
<h4 id="orga868c59"><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>
|
||||
@ -1004,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f1f8df" class="outline-4">
|
||||
<h4 id="org8f1f8df"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3709140" class="outline-4">
|
||||
<h4 id="org3709140"><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.
|
||||
@ -1015,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50ea9e1" class="outline-2">
|
||||
<h2 id="org50ea9e1"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgf93edde" class="outline-2">
|
||||
<h2 id="orgf93edde"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf500f27" class="outline-3">
|
||||
<h3 id="orgf500f27"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgff58bc0" class="outline-3">
|
||||
<h3 id="orgff58bc0"><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
|
||||
@ -1038,7 +1038,7 @@ 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="org0d75547" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39a98fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1146,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd63e0d4" class="outline-4">
|
||||
<h4 id="orgd63e0d4"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgaa2ee7f" class="outline-4">
|
||||
<h4 id="orgaa2ee7f"><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>
|
||||
@ -1165,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5012f21" class="outline-4">
|
||||
<h4 id="org5012f21"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org835c7a5" class="outline-4">
|
||||
<h4 id="org835c7a5"><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> (
|
||||
@ -1187,8 +1187,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f2bbb3" class="outline-4">
|
||||
<h4 id="org2f2bbb3"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9a76ccc" class="outline-4">
|
||||
<h4 id="org9a76ccc"><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>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4db4a2" class="outline-4">
|
||||
<h4 id="orgc4db4a2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb9311ef" class="outline-4">
|
||||
<h4 id="orgb9311ef"><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.
|
||||
@ -1351,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2fa36c1" class="outline-2">
|
||||
<h2 id="org2fa36c1"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org83a8b34" class="outline-2">
|
||||
<h2 id="org83a8b34"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgccf003b" class="outline-3">
|
||||
<h3 id="orgccf003b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org7d072e8" class="outline-3">
|
||||
<h3 id="org7d072e8"><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
|
||||
@ -1411,7 +1411,7 @@ 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="org1bc3c73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org27f9fee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ 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: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:49 -->
|
||||
<!-- 2024-11-04 Mon 16:06 -->
|
||||
<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="#orgfa5e188">1. Context</a>
|
||||
<li><a href="#org13c357c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4f6f1c1">1.1. Data structure</a></li>
|
||||
<li><a href="#org713bfc2">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2612ddb">1.3. Access functions</a>
|
||||
<li><a href="#orga15befc">1.1. Data structure</a></li>
|
||||
<li><a href="#org96185ff">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org054eec7">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc4c4fb">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgae22acc">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgaf4507a">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgb7a58f5">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgaa02ce1">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org4d86f2c">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1d2daf">1.4. Test</a></li>
|
||||
<li><a href="#orgee96768">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4afc34f">2. Computation</a>
|
||||
<li><a href="#orge3bf9b2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0ccf7bd">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org472b8d6">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb126317">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb83d34d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2e11ae5">2.1.3. Test</a></li>
|
||||
<li><a href="#org89cf46a">2.1.1. Get</a></li>
|
||||
<li><a href="#org95f239f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1a04cb8">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58175c5">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org7095137">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org5374ca9">2.2.1. Get</a></li>
|
||||
<li><a href="#org1840062">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2f98e6f">2.2.3. Test</a></li>
|
||||
<li><a href="#orgcf0bc74">2.2.1. Get</a></li>
|
||||
<li><a href="#org475218b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc2b1bc3">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcadc0ca">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orga99d155">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org184f462">2.3.1. Get</a></li>
|
||||
<li><a href="#org70eda02">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6b365d1">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb14d814">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc6bdd6b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org438385f">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5c2e8f">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgeac8fe7">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge0997a6">2.4.1. Get</a></li>
|
||||
<li><a href="#org93fd008">2.4.2. Compute</a></li>
|
||||
<li><a href="#org50f496b">2.4.3. Test</a></li>
|
||||
<li><a href="#orgcda3c53">2.4.1. Get</a></li>
|
||||
<li><a href="#org3cda4b0">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc3c16d9">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb1c3e0">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org6eab55e">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa5e188" class="outline-2">
|
||||
<h2 id="orgfa5e188"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org13c357c" class="outline-2">
|
||||
<h2 id="org13c357c"><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-org4f6f1c1" class="outline-3">
|
||||
<h3 id="org4f6f1c1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga15befc" class="outline-3">
|
||||
<h3 id="orga15befc"><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-org713bfc2" class="outline-3">
|
||||
<h3 id="org713bfc2"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org96185ff" class="outline-3">
|
||||
<h3 id="org96185ff"><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-org2612ddb" class="outline-3">
|
||||
<h3 id="org2612ddb"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org054eec7" class="outline-3">
|
||||
<h3 id="org054eec7"><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-orgfc4c4fb" class="outline-4">
|
||||
<h4 id="orgfc4c4fb"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgb7a58f5" class="outline-4">
|
||||
<h4 id="orgb7a58f5"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae22acc" class="outline-4">
|
||||
<h4 id="orgae22acc"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgaa02ce1" class="outline-4">
|
||||
<h4 id="orgaa02ce1"><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-orgaf4507a" class="outline-4">
|
||||
<h4 id="orgaf4507a"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org4d86f2c" class="outline-4">
|
||||
<h4 id="org4d86f2c"><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-orgf1d2daf" class="outline-3">
|
||||
<h3 id="orgf1d2daf"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgee96768" class="outline-3">
|
||||
<h3 id="orgee96768"><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-org4afc34f" class="outline-2">
|
||||
<h2 id="org4afc34f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge3bf9b2" class="outline-2">
|
||||
<h2 id="orge3bf9b2"><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-org0ccf7bd" class="outline-3">
|
||||
<h3 id="org0ccf7bd"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org472b8d6" class="outline-3">
|
||||
<h3 id="org472b8d6"><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-orgb126317" class="outline-4">
|
||||
<h4 id="orgb126317"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org89cf46a" class="outline-4">
|
||||
<h4 id="org89cf46a"><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-orgb83d34d" class="outline-4">
|
||||
<h4 id="orgb83d34d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org95f239f" class="outline-4">
|
||||
<h4 id="org95f239f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org384a623" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0941abf" 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-org2e11ae5" class="outline-4">
|
||||
<h4 id="org2e11ae5"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1a04cb8" class="outline-4">
|
||||
<h4 id="org1a04cb8"><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-org58175c5" class="outline-3">
|
||||
<h3 id="org58175c5"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org7095137" class="outline-3">
|
||||
<h3 id="org7095137"><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-org5374ca9" class="outline-4">
|
||||
<h4 id="org5374ca9"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcf0bc74" class="outline-4">
|
||||
<h4 id="orgcf0bc74"><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-org1840062" class="outline-4">
|
||||
<h4 id="org1840062"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org475218b" class="outline-4">
|
||||
<h4 id="org475218b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3098e8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8ccdcd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f98e6f" class="outline-4">
|
||||
<h4 id="org2f98e6f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgc2b1bc3" class="outline-4">
|
||||
<h4 id="orgc2b1bc3"><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-orgcadc0ca" class="outline-3">
|
||||
<h3 id="orgcadc0ca"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orga99d155" class="outline-3">
|
||||
<h3 id="orga99d155"><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-org184f462" class="outline-4">
|
||||
<h4 id="org184f462"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb14d814" class="outline-4">
|
||||
<h4 id="orgb14d814"><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-org70eda02" class="outline-4">
|
||||
<h4 id="org70eda02"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc6bdd6b" class="outline-4">
|
||||
<h4 id="orgc6bdd6b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org8ddd40e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43df09d" 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-org6b365d1" class="outline-4">
|
||||
<h4 id="org6b365d1"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org438385f" class="outline-4">
|
||||
<h4 id="org438385f"><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-orgd5c2e8f" class="outline-3">
|
||||
<h3 id="orgd5c2e8f"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgeac8fe7" class="outline-3">
|
||||
<h3 id="orgeac8fe7"><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-orge0997a6" class="outline-4">
|
||||
<h4 id="orge0997a6"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgcda3c53" class="outline-4">
|
||||
<h4 id="orgcda3c53"><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-org93fd008" class="outline-4">
|
||||
<h4 id="org93fd008"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org3cda4b0" class="outline-4">
|
||||
<h4 id="org3cda4b0"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgfd6ab4e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ad459e" 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-org50f496b" class="outline-4">
|
||||
<h4 id="org50f496b"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgc3c16d9" class="outline-4">
|
||||
<h4 id="orgc3c16d9"><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-orgcb1c3e0" class="outline-3">
|
||||
<h3 id="orgcb1c3e0"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org6eab55e" class="outline-3">
|
||||
<h3 id="org6eab55e"><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: 2024-11-04 Mon 15:49</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:06</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>
|
||||
<!-- 2024-11-04 Mon 15:49 -->
|
||||
<!-- 2024-11-04 Mon 16:06 -->
|
||||
<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="#org5ff7fcb">-</a></li>
|
||||
<li><a href="#org369161c">1. Decoding errors</a></li>
|
||||
<li><a href="#orge1139fd">2. Data structure in context</a></li>
|
||||
<li><a href="#org87d2607">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org6076020">4. Get the error</a></li>
|
||||
<li><a href="#orgab9232e">5. Failing</a></li>
|
||||
<li><a href="#orgf43eee2">6. Last error</a>
|
||||
<li><a href="#orgfec08c0">-</a></li>
|
||||
<li><a href="#orge3a46b4">1. Decoding errors</a></li>
|
||||
<li><a href="#org5821548">2. Data structure in context</a></li>
|
||||
<li><a href="#orga62410b">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org8284d0a">4. Get the error</a></li>
|
||||
<li><a href="#org353fbf3">5. Failing</a></li>
|
||||
<li><a href="#org4671e91">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbf4558">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org7f70b39">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2dd76d2">7. Helper functions for debugging</a>
|
||||
<li><a href="#org53b4b3d">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgd889414">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgcaa2775">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ff7fcb" class="outline-2">
|
||||
<h2 id="org5ff7fcb">-</h2>
|
||||
<div class="outline-text-2" id="text-org5ff7fcb">
|
||||
<div id="outline-container-orgfec08c0" class="outline-2">
|
||||
<h2 id="orgfec08c0">-</h2>
|
||||
<div class="outline-text-2" id="text-orgfec08c0">
|
||||
<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="orga3543cf"><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="orgfadfbf9"><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="org510ff76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b2a753" 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-org369161c" class="outline-2">
|
||||
<h2 id="org369161c"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orge3a46b4" class="outline-2">
|
||||
<h2 id="orge3a46b4"><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-orge1139fd" class="outline-2">
|
||||
<h2 id="orge1139fd"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org5821548" class="outline-2">
|
||||
<h2 id="org5821548"><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-org87d2607" class="outline-2">
|
||||
<h2 id="org87d2607"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orga62410b" class="outline-2">
|
||||
<h2 id="orga62410b"><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-org6076020" class="outline-2">
|
||||
<h2 id="org6076020"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org8284d0a" class="outline-2">
|
||||
<h2 id="org8284d0a"><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-orgab9232e" class="outline-2">
|
||||
<h2 id="orgab9232e"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org353fbf3" class="outline-2">
|
||||
<h2 id="org353fbf3"><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-orgf43eee2" class="outline-2">
|
||||
<h2 id="orgf43eee2"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org4671e91" class="outline-2">
|
||||
<h2 id="org4671e91"><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-orgcbf4558" class="outline-3">
|
||||
<h3 id="orgcbf4558"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org7f70b39" class="outline-3">
|
||||
<h3 id="org7f70b39"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dd76d2" class="outline-2">
|
||||
<h2 id="org2dd76d2"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org53b4b3d" class="outline-2">
|
||||
<h2 id="org53b4b3d"><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-orgd889414" class="outline-3">
|
||||
<h3 id="orgd889414"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgcaa2775" class="outline-3">
|
||||
<h3 id="orgcaa2775"><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: 2024-11-04 Mon 15:49</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:06</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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#org49992aa">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org2680689">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org1ddfcfe">1.1. Python</a></li>
|
||||
<li><a href="#org2d0c1da">1.2. C</a></li>
|
||||
<li><a href="#org90a2b33">1.3. Fortran</a></li>
|
||||
<li><a href="#org885951b">1.1. Python</a></li>
|
||||
<li><a href="#org8ed89be">1.2. C</a></li>
|
||||
<li><a href="#org845381d">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e33589">2. Fortran</a>
|
||||
<li><a href="#orge0342ce">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgc25a1e5">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgd03c169">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org6335ecd">2.1. Checking errors</a></li>
|
||||
<li><a href="#org8d3a474">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49992aa" class="outline-2">
|
||||
<h2 id="org49992aa"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org2680689" class="outline-2">
|
||||
<h2 id="org2680689"><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-org1ddfcfe" class="outline-3">
|
||||
<h3 id="org1ddfcfe"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org885951b" class="outline-3">
|
||||
<h3 id="org885951b"><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-org2d0c1da" class="outline-3">
|
||||
<h3 id="org2d0c1da"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org8ed89be" class="outline-3">
|
||||
<h3 id="org8ed89be"><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-org90a2b33" class="outline-3">
|
||||
<h3 id="org90a2b33"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org845381d" class="outline-3">
|
||||
<h3 id="org845381d"><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-org2e33589" class="outline-2">
|
||||
<h2 id="org2e33589"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orge0342ce" class="outline-2">
|
||||
<h2 id="orge0342ce"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc25a1e5" class="outline-3">
|
||||
<h3 id="orgc25a1e5"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org6335ecd" class="outline-3">
|
||||
<h3 id="org6335ecd"><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="org24e8ef6"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org1611485"><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-orgd03c169" class="outline-3">
|
||||
<h3 id="orgd03c169"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org8d3a474" class="outline-3">
|
||||
<h3 id="org8d3a474"><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: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:49 -->
|
||||
<!-- 2024-11-04 Mon 16:06 -->
|
||||
<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="#org183097a">1. Context</a>
|
||||
<li><a href="#org3c88226">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbeb63f6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgedf406a">1.2. Access functions</a></li>
|
||||
<li><a href="#org56164bb">1.1. Data structure</a></li>
|
||||
<li><a href="#org59bfb1a">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org026d04a">2. Computation</a>
|
||||
<li><a href="#org31fe70d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org87cc09f">2.1. Kinetic energy</a>
|
||||
<li><a href="#org4e7e006">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc235e10">2.1.1. Get</a></li>
|
||||
<li><a href="#org3667a4f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org45d5421">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org4a67a44">2.1.4. Test</a></li>
|
||||
<li><a href="#orgbc57ebd">2.1.1. Get</a></li>
|
||||
<li><a href="#org5971a12">2.1.2. Provide</a></li>
|
||||
<li><a href="#org77ec88b">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org1afde6f">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ab6e8f">2.2. Potential energy</a>
|
||||
<li><a href="#org5b196d9">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0b9828d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd3a4470">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga912837">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgd99513d">2.2.4. Test</a></li>
|
||||
<li><a href="#orgd71352e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb524a04">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf07e0b9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgea27a2c">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaef4bef">2.3. Local energy</a>
|
||||
<li><a href="#org41b6bd5">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdeb5874">2.3.1. Get</a></li>
|
||||
<li><a href="#org4881c5c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org65ea09e">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org92a2021">2.3.4. Test</a></li>
|
||||
<li><a href="#orgd81a125">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc584a11">2.3.2. Provide</a></li>
|
||||
<li><a href="#org33e1104">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgbc332c1">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7096d01">2.4. Drift vector</a>
|
||||
<li><a href="#org7d2fb94">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org2df1462">2.4.1. Get</a></li>
|
||||
<li><a href="#org085650c">2.4.2. Provide</a></li>
|
||||
<li><a href="#org94742d7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgc5b3331">2.4.4. Test</a></li>
|
||||
<li><a href="#orga8897f5">2.4.1. Get</a></li>
|
||||
<li><a href="#org85dd701">2.4.2. Provide</a></li>
|
||||
<li><a href="#org118b4f5">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7adff12">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-org183097a" class="outline-2">
|
||||
<h2 id="org183097a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3c88226" class="outline-2">
|
||||
<h2 id="org3c88226"><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-orgbeb63f6" class="outline-3">
|
||||
<h3 id="orgbeb63f6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org56164bb" class="outline-3">
|
||||
<h3 id="org56164bb"><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-orgedf406a" class="outline-3">
|
||||
<h3 id="orgedf406a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org59bfb1a" class="outline-3">
|
||||
<h3 id="org59bfb1a"><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-org026d04a" class="outline-2">
|
||||
<h2 id="org026d04a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org31fe70d" class="outline-2">
|
||||
<h2 id="org31fe70d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org87cc09f" class="outline-3">
|
||||
<h3 id="org87cc09f"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org4e7e006" class="outline-3">
|
||||
<h3 id="org4e7e006"><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-orgc235e10" class="outline-4">
|
||||
<h4 id="orgc235e10"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbc57ebd" class="outline-4">
|
||||
<h4 id="orgbc57ebd"><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-org3667a4f" class="outline-4">
|
||||
<h4 id="org3667a4f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5971a12" class="outline-4">
|
||||
<h4 id="org5971a12"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45d5421" class="outline-4">
|
||||
<h4 id="org45d5421"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org77ec88b" class="outline-4">
|
||||
<h4 id="org77ec88b"><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="orgb977173" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7a159e" 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-org4a67a44" class="outline-4">
|
||||
<h4 id="org4a67a44"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org1afde6f" class="outline-4">
|
||||
<h4 id="org1afde6f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7ab6e8f" class="outline-3">
|
||||
<h3 id="org7ab6e8f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org5b196d9" class="outline-3">
|
||||
<h3 id="org5b196d9"><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-org0b9828d" class="outline-4">
|
||||
<h4 id="org0b9828d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd71352e" class="outline-4">
|
||||
<h4 id="orgd71352e"><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-orgd3a4470" class="outline-4">
|
||||
<h4 id="orgd3a4470"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb524a04" class="outline-4">
|
||||
<h4 id="orgb524a04"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga912837" class="outline-4">
|
||||
<h4 id="orga912837"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgf07e0b9" class="outline-4">
|
||||
<h4 id="orgf07e0b9"><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="org7240cc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org872f712" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd99513d" class="outline-4">
|
||||
<h4 id="orgd99513d"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgea27a2c" class="outline-4">
|
||||
<h4 id="orgea27a2c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaef4bef" class="outline-3">
|
||||
<h3 id="orgaef4bef"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org41b6bd5" class="outline-3">
|
||||
<h3 id="org41b6bd5"><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-orgdeb5874" class="outline-4">
|
||||
<h4 id="orgdeb5874"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd81a125" class="outline-4">
|
||||
<h4 id="orgd81a125"><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-org4881c5c" class="outline-4">
|
||||
<h4 id="org4881c5c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc584a11" class="outline-4">
|
||||
<h4 id="orgc584a11"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65ea09e" class="outline-4">
|
||||
<h4 id="org65ea09e"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org33e1104" class="outline-4">
|
||||
<h4 id="org33e1104"><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="orgc1cef46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4db3af2" 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-org92a2021" class="outline-4">
|
||||
<h4 id="org92a2021"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgbc332c1" class="outline-4">
|
||||
<h4 id="orgbc332c1"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7096d01" class="outline-3">
|
||||
<h3 id="org7096d01"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org7d2fb94" class="outline-3">
|
||||
<h3 id="org7d2fb94"><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-org2df1462" class="outline-4">
|
||||
<h4 id="org2df1462"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga8897f5" class="outline-4">
|
||||
<h4 id="orga8897f5"><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-org085650c" class="outline-4">
|
||||
<h4 id="org085650c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org85dd701" class="outline-4">
|
||||
<h4 id="org85dd701"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94742d7" class="outline-4">
|
||||
<h4 id="org94742d7"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org118b4f5" class="outline-4">
|
||||
<h4 id="org118b4f5"><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="org72241ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ca99d4" 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-orgc5b3331" class="outline-4">
|
||||
<h4 id="orgc5b3331"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org7adff12" class="outline-4">
|
||||
<h4 id="org7adff12"><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: 2024-11-04 Mon 15:49</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:06</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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#orgcf0dff7">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org370a1ac">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org9474a65">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org2974a29">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org17c7317">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgfd6595f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd2531cb">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org6167167">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf0dff7" class="outline-2">
|
||||
<h2 id="orgcf0dff7"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org17c7317" class="outline-2">
|
||||
<h2 id="org17c7317"><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-org370a1ac" class="outline-2">
|
||||
<h2 id="org370a1ac"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgfd6595f" class="outline-2">
|
||||
<h2 id="orgfd6595f"><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-org9474a65" class="outline-2">
|
||||
<h2 id="org9474a65"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgd2531cb" class="outline-2">
|
||||
<h2 id="orgd2531cb"><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-org2974a29" class="outline-2">
|
||||
<h2 id="org2974a29"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org6167167" class="outline-2">
|
||||
<h2 id="org6167167"><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: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
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>
|
||||
<!-- 2024-11-04 Mon 15:49 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf3d8a2e">1. Context</a>
|
||||
<li><a href="#org5409eec">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org05ccdf8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfcb0e01">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd3698fb">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org94b161f">1.4. Access functions</a>
|
||||
<li><a href="#orga1d0edc">1.1. Data structure</a></li>
|
||||
<li><a href="#org97ca53c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org42e411b">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgb780e11">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8f40b7">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org357fff1">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org939a671">1.5. Update</a>
|
||||
<li><a href="#org045f664">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org1f3533f">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org8af5452">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb194c5">2. Computation</a>
|
||||
<li><a href="#orgc5407d8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8e43ee">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org63a201f">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org5900f1f">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org3141267">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org7e4f234">2.2.1. Get</a></li>
|
||||
<li><a href="#org24891d3">2.2.2. Provide</a></li>
|
||||
<li><a href="#org867366c">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgaf01dc0">2.2.4. HPC version</a>
|
||||
<li><a href="#org9fca84d">2.2.1. Get</a></li>
|
||||
<li><a href="#org04a6649">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0284c3c">2.2.3. Compute</a></li>
|
||||
<li><a href="#org69b02a7">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2389d4">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orga727339">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#orge9a1406">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org71d56f5">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga29fedd">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org0db910a">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org61fd849">2.3.1. Get</a></li>
|
||||
<li><a href="#org6f51744">2.3.2. Provide</a></li>
|
||||
<li><a href="#org56e77d7">2.3.3. Compute</a></li>
|
||||
<li><a href="#org25c4fde">2.3.1. Get</a></li>
|
||||
<li><a href="#org5600793">2.3.2. Provide</a></li>
|
||||
<li><a href="#orga06bb3b">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e371d3">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org1607c94">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org951eb0c">2.4.1. Compute</a></li>
|
||||
<li><a href="#org1ae746f">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orge00165f">2.4.1. Compute</a></li>
|
||||
<li><a href="#org07c29f2">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84fc2d7">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org5443a31">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org585ee7e">2.5.1. Compute</a></li>
|
||||
<li><a href="#org8b3b7f7">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgdb4910b">2.5.1. Compute</a></li>
|
||||
<li><a href="#orga4003a4">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcbf9e78">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orge62f0c5">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgf702c7f">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orge563d72">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca3b45a">2.7. Test</a></li>
|
||||
<li><a href="#org9e2501c">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3d8a2e" class="outline-2">
|
||||
<h2 id="orgf3d8a2e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5409eec" class="outline-2">
|
||||
<h2 id="org5409eec"><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:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05ccdf8" class="outline-3">
|
||||
<h3 id="org05ccdf8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga1d0edc" class="outline-3">
|
||||
<h3 id="orga1d0edc"><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> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcb0e01" class="outline-3">
|
||||
<h3 id="orgfcb0e01"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org97ca53c" class="outline-3">
|
||||
<h3 id="org97ca53c"><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
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3698fb" class="outline-3">
|
||||
<h3 id="orgd3698fb"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org42e411b" class="outline-3">
|
||||
<h3 id="org42e411b"><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
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94b161f" class="outline-3">
|
||||
<h3 id="org94b161f"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgb780e11" class="outline-3">
|
||||
<h3 id="orgb780e11"><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
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8f40b7" class="outline-4">
|
||||
<h4 id="orgb8f40b7"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org357fff1" class="outline-4">
|
||||
<h4 id="org357fff1"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org939a671" class="outline-3">
|
||||
<h3 id="org939a671"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org045f664" class="outline-3">
|
||||
<h3 id="org045f664"><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
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f3533f" class="outline-4">
|
||||
<h4 id="org1f3533f"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org8af5452" class="outline-4">
|
||||
<h4 id="org8af5452"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb194c5" class="outline-2">
|
||||
<h2 id="orgcb194c5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc5407d8" class="outline-2">
|
||||
<h2 id="orgc5407d8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc8e43ee" class="outline-3">
|
||||
<h3 id="orgc8e43ee"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org5900f1f" class="outline-3">
|
||||
<h3 id="org5900f1f"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org63a201f" class="outline-3">
|
||||
<h3 id="org63a201f"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org3141267" class="outline-3">
|
||||
<h3 id="org3141267"><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-org7e4f234" class="outline-4">
|
||||
<h4 id="org7e4f234"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9fca84d" class="outline-4">
|
||||
<h4 id="org9fca84d"><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>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24891d3" class="outline-4">
|
||||
<h4 id="org24891d3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org04a6649" class="outline-4">
|
||||
<h4 id="org04a6649"><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>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org867366c" class="outline-4">
|
||||
<h4 id="org867366c"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org0284c3c" class="outline-4">
|
||||
<h4 id="org0284c3c"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org2e64052" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b9f401" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf01dc0" class="outline-4">
|
||||
<h4 id="orgaf01dc0"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org69b02a7" class="outline-4">
|
||||
<h4 id="org69b02a7"><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
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb2389d4" class="outline-5">
|
||||
<h5 id="orgb2389d4"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-orge9a1406" class="outline-5">
|
||||
<h5 id="orge9a1406"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga727339" class="outline-5">
|
||||
<h5 id="orga727339"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org71d56f5" class="outline-5">
|
||||
<h5 id="org71d56f5"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga29fedd" class="outline-3">
|
||||
<h3 id="orga29fedd"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org0db910a" class="outline-3">
|
||||
<h3 id="org0db910a"><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-org61fd849" class="outline-4">
|
||||
<h4 id="org61fd849"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org25c4fde" class="outline-4">
|
||||
<h4 id="org25c4fde"><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>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f51744" class="outline-4">
|
||||
<h4 id="org6f51744"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org5600793" class="outline-4">
|
||||
<h4 id="org5600793"><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>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56e77d7" class="outline-4">
|
||||
<h4 id="org56e77d7"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orga06bb3b" class="outline-4">
|
||||
<h4 id="orga06bb3b"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org3f3af11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca35b55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1473,14 +1473,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e371d3" class="outline-3">
|
||||
<h3 id="org5e371d3"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org1607c94" class="outline-3">
|
||||
<h3 id="org1607c94"><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-org951eb0c" class="outline-4">
|
||||
<h4 id="org951eb0c"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orge00165f" class="outline-4">
|
||||
<h4 id="orge00165f"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orga6c9c64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d0dc9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1719,8 +1719,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ae746f" class="outline-4">
|
||||
<h4 id="org1ae746f"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org07c29f2" class="outline-4">
|
||||
<h4 id="org07c29f2"><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
|
||||
@ -1858,14 +1858,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84fc2d7" class="outline-3">
|
||||
<h3 id="org84fc2d7"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org5443a31" class="outline-3">
|
||||
<h3 id="org5443a31"><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-org585ee7e" class="outline-4">
|
||||
<h4 id="org585ee7e"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgdb4910b" class="outline-4">
|
||||
<h4 id="orgdb4910b"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org9ad6af2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68dbf16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b3b7f7" class="outline-4">
|
||||
<h4 id="org8b3b7f7"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga4003a4" class="outline-4">
|
||||
<h4 id="orga4003a4"><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
|
||||
@ -2365,8 +2365,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbf9e78" class="outline-3">
|
||||
<h3 id="orgcbf9e78"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orge62f0c5" class="outline-3">
|
||||
<h3 id="orge62f0c5"><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
|
||||
@ -2383,19 +2383,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf702c7f" class="outline-4">
|
||||
<h4 id="orgf702c7f"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orge563d72" class="outline-4">
|
||||
<h4 id="orge563d72"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca3b45a" class="outline-3">
|
||||
<h3 id="orgca3b45a"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org9e2501c" class="outline-3">
|
||||
<h3 id="org9e2501c"><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: 2024-11-04 Mon 15:49</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:49 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#org752b04a">1. Context</a>
|
||||
<li><a href="#org214e604">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4836e3">1.1. Data structure</a></li>
|
||||
<li><a href="#org68fe5bd">1.2. Access functions</a></li>
|
||||
<li><a href="#org7068a1d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd661349">1.4. Test</a></li>
|
||||
<li><a href="#org7f35c35">1.1. Data structure</a></li>
|
||||
<li><a href="#org3f138e6">1.2. Access functions</a></li>
|
||||
<li><a href="#org3e686b5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge77f623">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeecde16">2. Computation</a>
|
||||
<li><a href="#org95dd8a5">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf46c9ac">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgcf72315">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1402715">2.1.1. Get</a></li>
|
||||
<li><a href="#org07ab96e">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga2eca88">2.1.3. Test</a></li>
|
||||
<li><a href="#orgaa4ad8c">2.1.1. Get</a></li>
|
||||
<li><a href="#orga2e01b1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4b01e06">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b8f314">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgc318e25">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9a936d">2.2.1. Get</a></li>
|
||||
<li><a href="#org53b668d">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf0afd11">2.2.3. Test</a></li>
|
||||
<li><a href="#org3e2ce0d">2.2.1. Get</a></li>
|
||||
<li><a href="#org60bc065">2.2.2. Compute</a></li>
|
||||
<li><a href="#org23eb35c">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-org752b04a" class="outline-2">
|
||||
<h2 id="org752b04a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org214e604" class="outline-2">
|
||||
<h2 id="org214e604"><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-orgb4836e3" class="outline-3">
|
||||
<h3 id="orgb4836e3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7f35c35" class="outline-3">
|
||||
<h3 id="org7f35c35"><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-org68fe5bd" class="outline-3">
|
||||
<h3 id="org68fe5bd"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3f138e6" class="outline-3">
|
||||
<h3 id="org3f138e6"><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-org7068a1d" class="outline-3">
|
||||
<h3 id="org7068a1d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3e686b5" class="outline-3">
|
||||
<h3 id="org3e686b5"><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-orgd661349" class="outline-3">
|
||||
<h3 id="orgd661349"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orge77f623" class="outline-3">
|
||||
<h3 id="orge77f623"><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-orgeecde16" class="outline-2">
|
||||
<h2 id="orgeecde16"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org95dd8a5" class="outline-2">
|
||||
<h2 id="org95dd8a5"><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-orgf46c9ac" class="outline-3">
|
||||
<h3 id="orgf46c9ac"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgcf72315" class="outline-3">
|
||||
<h3 id="orgcf72315"><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-org1402715" class="outline-4">
|
||||
<h4 id="org1402715"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgaa4ad8c" class="outline-4">
|
||||
<h4 id="orgaa4ad8c"><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-org07ab96e" class="outline-4">
|
||||
<h4 id="org07ab96e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orga2e01b1" class="outline-4">
|
||||
<h4 id="orga2e01b1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1d1d19a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf4ceab3" 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-orga2eca88" class="outline-4">
|
||||
<h4 id="orga2eca88"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org4b01e06" class="outline-4">
|
||||
<h4 id="org4b01e06"><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-org4b8f314" class="outline-3">
|
||||
<h3 id="org4b8f314"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgc318e25" class="outline-3">
|
||||
<h3 id="orgc318e25"><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-orgd9a936d" class="outline-4">
|
||||
<h4 id="orgd9a936d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3e2ce0d" class="outline-4">
|
||||
<h4 id="org3e2ce0d"><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-org53b668d" class="outline-4">
|
||||
<h4 id="org53b668d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org60bc065" class="outline-4">
|
||||
<h4 id="org60bc065"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org458fd11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga7c5dd9" 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-orgf0afd11" class="outline-4">
|
||||
<h4 id="orgf0afd11"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org23eb35c" class="outline-4">
|
||||
<h4 id="org23eb35c"><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: 2024-11-04 Mon 15:49</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:49 -->
|
||||
<!-- 2024-11-04 Mon 16:06 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org49d05c3">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1bf9d14">2. Precision</a></li>
|
||||
<li><a href="#org48d3181">3. Range</a></li>
|
||||
<li><a href="#org5c162ef">4. Helper functions</a>
|
||||
<li><a href="#orgf5cdc0a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org7a75989">2. Precision</a></li>
|
||||
<li><a href="#orgb1a9528">3. Range</a></li>
|
||||
<li><a href="#org8280eb1">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org06540df">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc2572bd">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org1369ed0">4.1. Epsilon</a></li>
|
||||
<li><a href="#org7517424">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78a9a74">5. Approximate functions</a>
|
||||
<li><a href="#orgd227647">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7c124b2">5.1. Exponential</a></li>
|
||||
<li><a href="#orgd04a724">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org49d05c3" class="outline-2">
|
||||
<h2 id="org49d05c3"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgf5cdc0a" class="outline-2">
|
||||
<h2 id="orgf5cdc0a"><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
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgb1fd8ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc196d00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bf9d14" class="outline-2">
|
||||
<h2 id="org1bf9d14"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org7a75989" class="outline-2">
|
||||
<h2 id="org7a75989"><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
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48d3181" class="outline-2">
|
||||
<h2 id="org48d3181"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgb1a9528" class="outline-2">
|
||||
<h2 id="orgb1a9528"><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
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5c162ef" class="outline-2">
|
||||
<h2 id="org5c162ef"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org8280eb1" class="outline-2">
|
||||
<h2 id="org8280eb1"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org06540df" class="outline-3">
|
||||
<h3 id="org06540df"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org1369ed0" class="outline-3">
|
||||
<h3 id="org1369ed0"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc2572bd" class="outline-3">
|
||||
<h3 id="orgc2572bd"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org7517424" class="outline-3">
|
||||
<h3 id="org7517424"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78a9a74" class="outline-2">
|
||||
<h2 id="org78a9a74"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgd227647" class="outline-2">
|
||||
<h2 id="orgd227647"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org7c124b2" class="outline-3">
|
||||
<h3 id="org7c124b2"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-orgd04a724" class="outline-3">
|
||||
<h3 id="orgd04a724"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:49</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:06</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>
|
||||
<!-- 2024-11-04 Mon 15:49 -->
|
||||
<!-- 2024-11-04 Mon 16:06 -->
|
||||
<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="#orgfb4705b">1. Context</a>
|
||||
<li><a href="#org0a331b5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org021bd57">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc805c63">1.2. Access functions</a>
|
||||
<li><a href="#orgc225a5e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgecd4879">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3f3e39">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga7831be">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org4af6243">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org89cbdb9">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc34c3b2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org67a7b0b">1.4. Test</a></li>
|
||||
<li><a href="#orge5cb2e3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org160a53c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb4705b" class="outline-2">
|
||||
<h2 id="orgfb4705b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0a331b5" class="outline-2">
|
||||
<h2 id="org0a331b5"><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-org021bd57" class="outline-3">
|
||||
<h3 id="org021bd57"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc225a5e" class="outline-3">
|
||||
<h3 id="orgc225a5e"><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-orgc805c63" class="outline-3">
|
||||
<h3 id="orgc805c63"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgecd4879" class="outline-3">
|
||||
<h3 id="orgecd4879"><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-orgc3f3e39" class="outline-4">
|
||||
<h4 id="orgc3f3e39"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org4af6243" class="outline-4">
|
||||
<h4 id="org4af6243"><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-orga7831be" class="outline-4">
|
||||
<h4 id="orga7831be"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org89cbdb9" class="outline-4">
|
||||
<h4 id="org89cbdb9"><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-orgc34c3b2" class="outline-3">
|
||||
<h3 id="orgc34c3b2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge5cb2e3" class="outline-3">
|
||||
<h3 id="orge5cb2e3"><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-org67a7b0b" class="outline-3">
|
||||
<h3 id="org67a7b0b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org160a53c" class="outline-3">
|
||||
<h3 id="org160a53c"><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: 2024-11-04 Mon 15:49</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:06</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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#org7e53736">1. Headers</a></li>
|
||||
<li><a href="#orgeb3fa0b">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org5698733">1. Headers</a></li>
|
||||
<li><a href="#org6b3cb20">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org13a2fe3">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgdf18d61">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7b1610a">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org12b6eb2">2.1.2. API</a></li>
|
||||
<li><a href="#orgd7e0424">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf5e95ef">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org712e8bc">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org9c88229">2.1.2. API</a></li>
|
||||
<li><a href="#org9bd73e3">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb770a24">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1d45980">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgf321e56">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0fbe3ff">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org00665e0">2.1.6. C sources</a></li>
|
||||
<li><a href="#org375f396">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org2b526be">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgec34524">2.1.9. Tests</a></li>
|
||||
<li><a href="#org4aa2a5d">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc965981">2.1.6. C sources</a></li>
|
||||
<li><a href="#org17e3ebf">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0b722ad">2.1.8. Performance</a></li>
|
||||
<li><a href="#orge83d1fd">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81660be">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgb9312f0">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org0add7b9">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org90abcbc">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7efd190">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org4388dc2">3.1.2. API</a></li>
|
||||
<li><a href="#orgd59ebfd">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org6c2ca8c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orga91646d">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org3888baa">3.1.2. API</a></li>
|
||||
<li><a href="#orgff1e252">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org2dc572d">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1467040">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org4eb1061">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3130a3a">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org66cadf6">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgc5178cc">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8634cc6">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgce0f61d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org319f482">3.1.6. C sources</a></li>
|
||||
<li><a href="#org35ef1b8">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3cf1c7b">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8144b20">4. Woodbury 2x2</a>
|
||||
<li><a href="#orgb6094e2">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orga77e8f7">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org7bdf0a5">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7e4260b">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org18b65dc">4.1.2. API</a></li>
|
||||
<li><a href="#orgef30782">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org03623f3">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org909462f">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org7135405">4.1.2. API</a></li>
|
||||
<li><a href="#orga7602b9">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbcc1644">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge0a71ff">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgd0f69fd">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b88357">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd57dd68">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgd4f3a53">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgfed279d">4.1.8. Performance</a></li>
|
||||
<li><a href="#org399a7cc">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgd060595">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0d429b5">4.1.6. C sources</a></li>
|
||||
<li><a href="#org2ac3a4d">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc32ac16">4.1.8. Performance</a></li>
|
||||
<li><a href="#org0ad7637">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ccb5ae">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgb25d9b7">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7e1485">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org6773ab8">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7366d25">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org54a484d">5.1.2. API</a></li>
|
||||
<li><a href="#org651b0c1">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb0a68af">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orge842a4b">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org74fd59f">5.1.2. API</a></li>
|
||||
<li><a href="#org528b5e2">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org6409fc9">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org8dd0d57">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org69bd6d7">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge31ac0d">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgaf16572">5.1.6. C sources</a></li>
|
||||
<li><a href="#orge6d4599">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4a2fddf">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgc6d049a">5.1.9. Tests</a></li>
|
||||
<li><a href="#org6d38ab0">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org82f195d">5.1.6. C sources</a></li>
|
||||
<li><a href="#org6e037bc">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org79da123">5.1.8. Performance</a></li>
|
||||
<li><a href="#org97c21ad">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga48699b">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgeb96f8d">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org204de02">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgdb8333f">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5a317f8">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org652060c">6.1.2. API</a></li>
|
||||
<li><a href="#orgcf2adae">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org0602e4a">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgb90883f">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org71bd739">6.1.2. API</a></li>
|
||||
<li><a href="#org2a07681">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org0908007">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgff4f9c0">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org404f0c0">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge0e089e">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org22aba9e">6.1.6. C source</a></li>
|
||||
<li><a href="#org225d3dc">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3b04682">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org5706d40">6.1.9. Test</a></li>
|
||||
<li><a href="#org2c3455d">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfd6e455">6.1.6. C source</a></li>
|
||||
<li><a href="#org85cdeea">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5208bfe">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org4f46c9b">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb17088">7. End of files</a></li>
|
||||
<li><a href="#orgabf4ca1">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e53736" class="outline-2">
|
||||
<h2 id="org7e53736"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org5698733" class="outline-2">
|
||||
<h2 id="org5698733"><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-orgeb3fa0b" class="outline-2">
|
||||
<h2 id="orgeb3fa0b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org6b3cb20" class="outline-2">
|
||||
<h2 id="org6b3cb20"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org13a2fe3" class="outline-3">
|
||||
<h3 id="org13a2fe3"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgdf18d61" class="outline-3">
|
||||
<h3 id="orgdf18d61"><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-org7b1610a" class="outline-4">
|
||||
<h4 id="org7b1610a"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org712e8bc" class="outline-4">
|
||||
<h4 id="org712e8bc"><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-org12b6eb2" class="outline-4">
|
||||
<h4 id="org12b6eb2"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org9c88229" class="outline-4">
|
||||
<h4 id="org9c88229"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge30878f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgec7fd81" 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-orgd7e0424" class="outline-4">
|
||||
<h4 id="orgd7e0424"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org9bd73e3" class="outline-4">
|
||||
<h4 id="org9bd73e3"><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-orgf5e95ef" class="outline-4">
|
||||
<h4 id="orgf5e95ef"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgb770a24" class="outline-4">
|
||||
<h4 id="orgb770a24"><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-org1d45980" class="outline-5">
|
||||
<h5 id="org1d45980"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf321e56" class="outline-5">
|
||||
<h5 id="orgf321e56"><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-org0fbe3ff" class="outline-4">
|
||||
<h4 id="org0fbe3ff"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org4aa2a5d" class="outline-4">
|
||||
<h4 id="org4aa2a5d"><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-org00665e0" class="outline-4">
|
||||
<h4 id="org00665e0"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgc965981" class="outline-4">
|
||||
<h4 id="orgc965981"><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="org107bca1"><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="orge27d102"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -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="orgd9954ea"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org2df2fc1"><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="orgcafa6d0"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5755329"><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>
|
||||
@ -2706,14 +2706,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org375f396" class="outline-4">
|
||||
<h4 id="org375f396"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org17e3ebf" class="outline-4">
|
||||
<h4 id="org17e3ebf"><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-org2b526be" class="outline-4">
|
||||
<h4 id="org2b526be"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org0b722ad" class="outline-4">
|
||||
<h4 id="org0b722ad"><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
|
||||
@ -2722,8 +2722,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgec34524" class="outline-4">
|
||||
<h4 id="orgec34524"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orge83d1fd" class="outline-4">
|
||||
<h4 id="orge83d1fd"><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
|
||||
@ -2791,17 +2791,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org81660be" class="outline-2">
|
||||
<h2 id="org81660be"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgb9312f0" class="outline-2">
|
||||
<h2 id="orgb9312f0"><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-org0add7b9" class="outline-3">
|
||||
<h3 id="org0add7b9"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org90abcbc" class="outline-3">
|
||||
<h3 id="org90abcbc"><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-org7efd190" class="outline-4">
|
||||
<h4 id="org7efd190"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orga91646d" class="outline-4">
|
||||
<h4 id="orga91646d"><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.
|
||||
@ -2829,10 +2829,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4388dc2" class="outline-4">
|
||||
<h4 id="org4388dc2"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org3888baa" class="outline-4">
|
||||
<h4 id="org3888baa"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgd3492ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5de3b29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2941,8 +2941,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd59ebfd" class="outline-4">
|
||||
<h4 id="orgd59ebfd"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgff1e252" class="outline-4">
|
||||
<h4 id="orgff1e252"><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>
|
||||
@ -2959,8 +2959,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c2ca8c" class="outline-4">
|
||||
<h4 id="org6c2ca8c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2dc572d" class="outline-4">
|
||||
<h4 id="org2dc572d"><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
|
||||
@ -3076,8 +3076,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1467040" class="outline-5">
|
||||
<h5 id="org1467040"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org4eb1061" class="outline-5">
|
||||
<h5 id="org4eb1061"><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
|
||||
@ -3090,8 +3090,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3130a3a" class="outline-4">
|
||||
<h4 id="org3130a3a"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgce0f61d" class="outline-4">
|
||||
<h4 id="orgce0f61d"><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> (
|
||||
@ -3146,8 +3146,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66cadf6" class="outline-4">
|
||||
<h4 id="org66cadf6"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org319f482" class="outline-4">
|
||||
<h4 id="org319f482"><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>(
|
||||
@ -3236,7 +3236,7 @@ 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="org4ac6338"><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="org7e2f0dd"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -3320,7 +3320,7 @@ 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="orgfa5945e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org6ac683e"><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>
|
||||
@ -3412,7 +3412,7 @@ 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="orgdb32e68"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org3abaea8"><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>
|
||||
@ -5380,14 +5380,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5178cc" class="outline-4">
|
||||
<h4 id="orgc5178cc"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org35ef1b8" class="outline-4">
|
||||
<h4 id="org35ef1b8"><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-org8634cc6" class="outline-4">
|
||||
<h4 id="org8634cc6"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3cf1c7b" class="outline-4">
|
||||
<h4 id="org3cf1c7b"><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
|
||||
@ -5399,17 +5399,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8144b20" class="outline-2">
|
||||
<h2 id="org8144b20"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgb6094e2" class="outline-2">
|
||||
<h2 id="orgb6094e2"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga77e8f7" class="outline-3">
|
||||
<h3 id="orga77e8f7"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org7bdf0a5" class="outline-3">
|
||||
<h3 id="org7bdf0a5"><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-org7e4260b" class="outline-4">
|
||||
<h4 id="org7e4260b"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org909462f" class="outline-4">
|
||||
<h4 id="org909462f"><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
|
||||
@ -5433,10 +5433,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18b65dc" class="outline-4">
|
||||
<h4 id="org18b65dc"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org7135405" class="outline-4">
|
||||
<h4 id="org7135405"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org216e3f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb601efb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5517,8 +5517,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef30782" class="outline-4">
|
||||
<h4 id="orgef30782"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orga7602b9" class="outline-4">
|
||||
<h4 id="orga7602b9"><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>
|
||||
@ -5532,8 +5532,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03623f3" class="outline-4">
|
||||
<h4 id="org03623f3"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgbcc1644" class="outline-4">
|
||||
<h4 id="orgbcc1644"><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
|
||||
@ -5669,8 +5669,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0a71ff" class="outline-5">
|
||||
<h5 id="orge0a71ff"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd0f69fd" class="outline-5">
|
||||
<h5 id="orgd0f69fd"><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
|
||||
@ -5683,8 +5683,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b88357" class="outline-4">
|
||||
<h4 id="org8b88357"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd060595" class="outline-4">
|
||||
<h4 id="orgd060595"><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> (
|
||||
@ -5727,8 +5727,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd57dd68" class="outline-4">
|
||||
<h4 id="orgd57dd68"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org0d429b5" class="outline-4">
|
||||
<h4 id="org0d429b5"><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>,
|
||||
@ -5812,7 +5812,7 @@ 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="org4b2207b"><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="org69075f3"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -7762,14 +7762,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4f3a53" class="outline-4">
|
||||
<h4 id="orgd4f3a53"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org2ac3a4d" class="outline-4">
|
||||
<h4 id="org2ac3a4d"><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-orgfed279d" class="outline-4">
|
||||
<h4 id="orgfed279d"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgc32ac16" class="outline-4">
|
||||
<h4 id="orgc32ac16"><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
|
||||
@ -7778,8 +7778,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org399a7cc" class="outline-4">
|
||||
<h4 id="org399a7cc"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org0ad7637" class="outline-4">
|
||||
<h4 id="org0ad7637"><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>);
|
||||
@ -7816,17 +7816,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6ccb5ae" class="outline-2">
|
||||
<h2 id="org6ccb5ae"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgb25d9b7" class="outline-2">
|
||||
<h2 id="orgb25d9b7"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgb7e1485" class="outline-3">
|
||||
<h3 id="orgb7e1485"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org6773ab8" class="outline-3">
|
||||
<h3 id="org6773ab8"><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-org7366d25" class="outline-4">
|
||||
<h4 id="org7366d25"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge842a4b" class="outline-4">
|
||||
<h4 id="orge842a4b"><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
|
||||
@ -7850,10 +7850,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54a484d" class="outline-4">
|
||||
<h4 id="org54a484d"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org74fd59f" class="outline-4">
|
||||
<h4 id="org74fd59f"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org3983884" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4436e6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7934,8 +7934,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org651b0c1" class="outline-4">
|
||||
<h4 id="org651b0c1"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org528b5e2" class="outline-4">
|
||||
<h4 id="org528b5e2"><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>
|
||||
@ -7949,8 +7949,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0a68af" class="outline-4">
|
||||
<h4 id="orgb0a68af"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org6409fc9" class="outline-4">
|
||||
<h4 id="org6409fc9"><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
|
||||
@ -8095,8 +8095,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dd0d57" class="outline-5">
|
||||
<h5 id="org8dd0d57"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org69bd6d7" class="outline-5">
|
||||
<h5 id="org69bd6d7"><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
|
||||
@ -8109,8 +8109,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge31ac0d" class="outline-4">
|
||||
<h4 id="orge31ac0d"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org6d38ab0" class="outline-4">
|
||||
<h4 id="org6d38ab0"><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> (
|
||||
@ -8153,8 +8153,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf16572" class="outline-4">
|
||||
<h4 id="orgaf16572"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org82f195d" class="outline-4">
|
||||
<h4 id="org82f195d"><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>,
|
||||
@ -8264,7 +8264,7 @@ 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="org0eef925"><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="org153525a"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -10634,14 +10634,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6d4599" class="outline-4">
|
||||
<h4 id="orge6d4599"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org6e037bc" class="outline-4">
|
||||
<h4 id="org6e037bc"><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-org4a2fddf" class="outline-4">
|
||||
<h4 id="org4a2fddf"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org79da123" class="outline-4">
|
||||
<h4 id="org79da123"><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
|
||||
@ -10650,8 +10650,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6d049a" class="outline-4">
|
||||
<h4 id="orgc6d049a"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org97c21ad" class="outline-4">
|
||||
<h4 id="org97c21ad"><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>);
|
||||
@ -10688,17 +10688,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga48699b" class="outline-2">
|
||||
<h2 id="orga48699b"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgeb96f8d" class="outline-2">
|
||||
<h2 id="orgeb96f8d"><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-org204de02" class="outline-3">
|
||||
<h3 id="org204de02"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgdb8333f" class="outline-3">
|
||||
<h3 id="orgdb8333f"><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-org5a317f8" class="outline-4">
|
||||
<h4 id="org5a317f8"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgb90883f" class="outline-4">
|
||||
<h4 id="orgb90883f"><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
|
||||
@ -10722,10 +10722,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org652060c" class="outline-4">
|
||||
<h4 id="org652060c"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org71bd739" class="outline-4">
|
||||
<h4 id="org71bd739"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org3d26a80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa67efe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10813,8 +10813,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf2adae" class="outline-4">
|
||||
<h4 id="orgcf2adae"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org2a07681" class="outline-4">
|
||||
<h4 id="org2a07681"><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>
|
||||
@ -10829,8 +10829,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0602e4a" class="outline-4">
|
||||
<h4 id="org0602e4a"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org0908007" class="outline-4">
|
||||
<h4 id="org0908007"><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
|
||||
@ -10909,8 +10909,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff4f9c0" class="outline-5">
|
||||
<h5 id="orgff4f9c0"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org404f0c0" class="outline-5">
|
||||
<h5 id="org404f0c0"><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
|
||||
@ -10923,8 +10923,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0e089e" class="outline-4">
|
||||
<h4 id="orge0e089e"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org2c3455d" class="outline-4">
|
||||
<h4 id="org2c3455d"><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> (
|
||||
@ -10970,11 +10970,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22aba9e" class="outline-4">
|
||||
<h4 id="org22aba9e"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgfd6e455" class="outline-4">
|
||||
<h4 id="orgfd6e455"><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="orgc6c916c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org41f42b9"><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>
|
||||
@ -11377,14 +11377,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org225d3dc" class="outline-4">
|
||||
<h4 id="org225d3dc"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org85cdeea" class="outline-4">
|
||||
<h4 id="org85cdeea"><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-org3b04682" class="outline-4">
|
||||
<h4 id="org3b04682"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org5208bfe" class="outline-4">
|
||||
<h4 id="org5208bfe"><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.
|
||||
@ -11392,8 +11392,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5706d40" class="outline-4">
|
||||
<h4 id="org5706d40"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org4f46c9b" class="outline-4">
|
||||
<h4 id="org4f46c9b"><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>);
|
||||
@ -11431,8 +11431,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgcb17088" class="outline-2">
|
||||
<h2 id="orgcb17088"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgabf4ca1" class="outline-2">
|
||||
<h2 id="orgabf4ca1"><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);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#org98ef103">1. CHBrClF</a>
|
||||
<li><a href="#orgbab8307">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org0841c4f">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org160f582">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org46575d0">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org58d933f">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orga2a204e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org792dc2d">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org4c1712d">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga8aa149">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0964457">2. N2</a>
|
||||
<li><a href="#orge3011d5">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org0654922">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc868193">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org12f8990">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org261519a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org898599e">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orge8159d3">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98ef103" class="outline-2">
|
||||
<h2 id="org98ef103"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgbab8307" class="outline-2">
|
||||
<h2 id="orgbab8307"><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-org0841c4f" class="outline-3">
|
||||
<h3 id="org0841c4f"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orga2a204e" class="outline-3">
|
||||
<h3 id="orga2a204e"><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-org160f582" class="outline-3">
|
||||
<h3 id="org160f582"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org792dc2d" class="outline-3">
|
||||
<h3 id="org792dc2d"><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-org46575d0" class="outline-3">
|
||||
<h3 id="org46575d0"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org4c1712d" class="outline-3">
|
||||
<h3 id="org4c1712d"><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-org58d933f" class="outline-3">
|
||||
<h3 id="org58d933f"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orga8aa149" class="outline-3">
|
||||
<h3 id="orga8aa149"><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-org0964457" class="outline-2">
|
||||
<h2 id="org0964457"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orge3011d5" class="outline-2">
|
||||
<h2 id="orge3011d5"><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-org0654922" class="outline-3">
|
||||
<h3 id="org0654922"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org261519a" class="outline-3">
|
||||
<h3 id="org261519a"><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-orgc868193" class="outline-3">
|
||||
<h3 id="orgc868193"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org898599e" class="outline-3">
|
||||
<h3 id="org898599e"><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-org12f8990" class="outline-3">
|
||||
<h3 id="org12f8990"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orge8159d3" class="outline-3">
|
||||
<h3 id="orge8159d3"><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: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:50 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#orgd22df31">1. Local functions</a>
|
||||
<li><a href="#org202517d">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb22dbf1">1.1. Open file</a></li>
|
||||
<li><a href="#org613c005">1.2. Electron</a></li>
|
||||
<li><a href="#orge8b93af">1.3. Nucleus</a>
|
||||
<li><a href="#org2bbf98e">1.1. Open file</a></li>
|
||||
<li><a href="#orgc37a71c">1.2. Electron</a></li>
|
||||
<li><a href="#orgfa15f03">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org4fb1474">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org397cf65">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbb7a98b">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgc42a499">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org136a1db">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org24b4d49">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28a7751">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org6fc93ad">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6eb420">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org4fed65a">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org3f24533">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgc4c1780">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgd254ec1">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org6896734">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org4f527c1">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org9853c85">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org826028e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgbd6ee9f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org892943d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org932f50d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc3dd3fa">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc3e51af">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orga98eb67">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org2d23f1d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgd91f202">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgdcd67e9">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgf7dabd4">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgeeb215c">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga0dc834">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org86e502d">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgb9f61ee">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgac31a32">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgca6d99f">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgfef412e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge0a32db">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org55ec787">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org649239c">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org630a618">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org5efb15e">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org8786b5b">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org1350c71">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org5bc9b9f">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1453133">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org8f5fc2d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1404d5">2. Read everything</a></li>
|
||||
<li><a href="#orga67ebb7">3. Test</a>
|
||||
<li><a href="#orgb9b2cbd">2. Read everything</a></li>
|
||||
<li><a href="#orga85e22f">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org6cd0f03">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org6c5d56a">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org7c1ba7e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org035c840">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org4e661bd">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orga1d54c4">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org40d7572">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgc21dbc1">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-orgd22df31" class="outline-2">
|
||||
<h2 id="orgd22df31"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org202517d" class="outline-2">
|
||||
<h2 id="org202517d"><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-orgb22dbf1" class="outline-3">
|
||||
<h3 id="orgb22dbf1"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org2bbf98e" class="outline-3">
|
||||
<h3 id="org2bbf98e"><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-org613c005" class="outline-3">
|
||||
<h3 id="org613c005"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgc37a71c" class="outline-3">
|
||||
<h3 id="orgc37a71c"><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-orge8b93af" class="outline-3">
|
||||
<h3 id="orge8b93af"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgfa15f03" class="outline-3">
|
||||
<h3 id="orgfa15f03"><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-org4fb1474" class="outline-4">
|
||||
<h4 id="org4fb1474"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgc42a499" class="outline-4">
|
||||
<h4 id="orgc42a499"><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-org397cf65" class="outline-4">
|
||||
<h4 id="org397cf65"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org136a1db" class="outline-4">
|
||||
<h4 id="org136a1db"><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-orgbb7a98b" class="outline-4">
|
||||
<h4 id="orgbb7a98b"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org24b4d49" class="outline-4">
|
||||
<h4 id="org24b4d49"><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-org28a7751" class="outline-3">
|
||||
<h3 id="org28a7751"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org6fc93ad" class="outline-3">
|
||||
<h3 id="org6fc93ad"><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-orgd6eb420" class="outline-4">
|
||||
<h4 id="orgd6eb420"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orga98eb67" class="outline-4">
|
||||
<h4 id="orga98eb67"><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-org4fed65a" class="outline-4">
|
||||
<h4 id="org4fed65a"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org2d23f1d" class="outline-4">
|
||||
<h4 id="org2d23f1d"><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-org3f24533" class="outline-4">
|
||||
<h4 id="org3f24533"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgd91f202" class="outline-4">
|
||||
<h4 id="orgd91f202"><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-orgc4c1780" class="outline-4">
|
||||
<h4 id="orgc4c1780"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgdcd67e9" class="outline-4">
|
||||
<h4 id="orgdcd67e9"><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> = 0;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd254ec1" class="outline-4">
|
||||
<h4 id="orgd254ec1"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgf7dabd4" class="outline-4">
|
||||
<h4 id="orgf7dabd4"><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-org6896734" class="outline-4">
|
||||
<h4 id="org6896734"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgeeb215c" class="outline-4">
|
||||
<h4 id="orgeeb215c"><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-org4f527c1" class="outline-4">
|
||||
<h4 id="org4f527c1"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orga0dc834" class="outline-4">
|
||||
<h4 id="orga0dc834"><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-org9853c85" class="outline-4">
|
||||
<h4 id="org9853c85"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org86e502d" class="outline-4">
|
||||
<h4 id="org86e502d"><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">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org826028e" class="outline-4">
|
||||
<h4 id="org826028e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgb9f61ee" class="outline-4">
|
||||
<h4 id="orgb9f61ee"><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">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd6ee9f" class="outline-4">
|
||||
<h4 id="orgbd6ee9f"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgac31a32" class="outline-4">
|
||||
<h4 id="orgac31a32"><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">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org892943d" class="outline-4">
|
||||
<h4 id="org892943d"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgca6d99f" class="outline-4">
|
||||
<h4 id="orgca6d99f"><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">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org932f50d" class="outline-4">
|
||||
<h4 id="org932f50d"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgfef412e" class="outline-4">
|
||||
<h4 id="orgfef412e"><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">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3dd3fa" class="outline-4">
|
||||
<h4 id="orgc3dd3fa"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orge0a32db" class="outline-4">
|
||||
<h4 id="orge0a32db"><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">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3e51af" class="outline-4">
|
||||
<h4 id="orgc3e51af"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org55ec787" class="outline-4">
|
||||
<h4 id="org55ec787"><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">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org649239c" class="outline-3">
|
||||
<h3 id="org649239c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org630a618" class="outline-3">
|
||||
<h3 id="org630a618"><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.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5efb15e" class="outline-4">
|
||||
<h4 id="org5efb15e"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org1350c71" class="outline-4">
|
||||
<h4 id="org1350c71"><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;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8786b5b" class="outline-4">
|
||||
<h4 id="org8786b5b"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org5bc9b9f" class="outline-4">
|
||||
<h4 id="org5bc9b9f"><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">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1453133" class="outline-3">
|
||||
<h3 id="org1453133"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org8f5fc2d" class="outline-3">
|
||||
<h3 id="org8f5fc2d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf1404d5" class="outline-2">
|
||||
<h2 id="orgf1404d5"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgb9b2cbd" class="outline-2">
|
||||
<h2 id="orgb9b2cbd"><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>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga67ebb7" class="outline-2">
|
||||
<h2 id="orga67ebb7"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orga85e22f" class="outline-2">
|
||||
<h2 id="orga85e22f"><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
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cd0f03" class="outline-4">
|
||||
<h4 id="org6cd0f03"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org4e661bd" class="outline-4">
|
||||
<h4 id="org4e661bd"><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>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c5d56a" class="outline-4">
|
||||
<h4 id="org6c5d56a"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orga1d54c4" class="outline-4">
|
||||
<h4 id="orga1d54c4"><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>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c1ba7e" class="outline-4">
|
||||
<h4 id="org7c1ba7e"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org40d7572" class="outline-4">
|
||||
<h4 id="org40d7572"><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>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org035c840" class="outline-4">
|
||||
<h4 id="org035c840"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgc21dbc1" class="outline-4">
|
||||
<h4 id="orgc21dbc1"><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>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:50</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</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>
|
||||
<!-- 2024-11-04 Mon 15:49 -->
|
||||
<!-- 2024-11-04 Mon 16:07 -->
|
||||
<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="#org3aabd32">1. Verificarlo probes</a>
|
||||
<li><a href="#org5788af4">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org1eaeb10">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3b12ef3">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org723ac92">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc4cdfdf">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org5379c90">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6e25659">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf6c525e">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orga3b618a">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc32bb06">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgd57d55e">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="#orgf0f28cd">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org6c2b331">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aabd32" class="outline-2">
|
||||
<h2 id="org3aabd32"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org5788af4" class="outline-2">
|
||||
<h2 id="org5788af4"><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-org1eaeb10" class="outline-3">
|
||||
<h3 id="org1eaeb10"><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-org6e25659" class="outline-3">
|
||||
<h3 id="org6e25659"><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-org3b12ef3" class="outline-3">
|
||||
<h3 id="org3b12ef3"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgf6c525e" class="outline-3">
|
||||
<h3 id="orgf6c525e"><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-org723ac92" class="outline-3">
|
||||
<h3 id="org723ac92"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orga3b618a" class="outline-3">
|
||||
<h3 id="orga3b618a"><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-orgc4cdfdf" class="outline-3">
|
||||
<h3 id="orgc4cdfdf"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgc32bb06" class="outline-3">
|
||||
<h3 id="orgc32bb06"><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-org5379c90" class="outline-3">
|
||||
<h3 id="org5379c90"><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-orgd57d55e" class="outline-3">
|
||||
<h3 id="orgd57d55e"><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-orgf0f28cd" class="outline-2">
|
||||
<h2 id="orgf0f28cd"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org6c2b331" class="outline-2">
|
||||
<h2 id="org6c2b331"><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: 2024-11-04 Mon 15:49</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 16:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user