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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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<!-- 2024-02-14 Wed 10:27 -->
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<!-- 2024-02-20 Tue 23:02 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2024-02-14 Wed 10:27</p>
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||||
<p class="date">Created: 2024-02-20 Tue 23:02</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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<!-- 2024-02-14 Wed 10:27 -->
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<!-- 2024-02-20 Tue 23:01 -->
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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">
|
||||
<ul>
|
||||
<li><a href="#orgc48799e">1. Installing QMCkl</a>
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||||
<li><a href="#orgda0bcb0">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org4dc0da6">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org4ac5c26">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org3d20262">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org9ece0cc">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="#org103a798">2. Using QMCkl</a></li>
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||||
<li><a href="#org1ef01f5">3. Developing in QMCkl</a>
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||||
<li><a href="#org55d8daf">2. Using QMCkl</a></li>
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||||
<li><a href="#orgfe018b6">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org430e8ac">3.1. Literate programming</a></li>
|
||||
<li><a href="#org0d0f872">3.2. Source code editing</a></li>
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||||
<li><a href="#orgee3460c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org9d0c991">3.4. Coding rules</a></li>
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||||
<li><a href="#org4a3236c">3.5. Design of the library</a></li>
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<li><a href="#org71d0ab4">3.6. Naming conventions</a></li>
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||||
<li><a href="#org895f996">3.7. Application programming interface</a></li>
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<li><a href="#org7992d01">3.8. Global state</a></li>
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||||
<li><a href="#orgadb0c94">3.9. Headers</a></li>
|
||||
<li><a href="#orgba97be3">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org05bc597">3.11. High-level functions</a></li>
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||||
<li><a href="#orga599a44">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgc680b81">3.13. Algorithms</a></li>
|
||||
<li><a href="#org44e6b61">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgdfc0074">3.2. Source code editing</a></li>
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||||
<li><a href="#org727a2d4">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org9ecabf0">3.4. Coding rules</a></li>
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||||
<li><a href="#orgb5adc82">3.5. Design of the library</a></li>
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||||
<li><a href="#org02cd705">3.6. Naming conventions</a></li>
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||||
<li><a href="#org0319c8f">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org2855f4a">3.8. Global state</a></li>
|
||||
<li><a href="#org9afded0">3.9. Headers</a></li>
|
||||
<li><a href="#org430f5d0">3.10. Low-level functions</a></li>
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||||
<li><a href="#org0fd8b1e">3.11. High-level functions</a></li>
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||||
<li><a href="#org9f514f6">3.12. Numerical precision</a></li>
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<li><a href="#org2967df6">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-orgc48799e" class="outline-2">
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||||
<h2 id="orgc48799e"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgda0bcb0" class="outline-2">
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||||
<h2 id="orgda0bcb0"><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-org4dc0da6" class="outline-3">
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<h3 id="org4dc0da6"><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-org3d20262" class="outline-3">
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||||
<h3 id="org3d20262"><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-org4ac5c26" class="outline-3">
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<h3 id="org4ac5c26"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org9ece0cc" class="outline-3">
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<h3 id="org9ece0cc"><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-org103a798" class="outline-2">
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<h2 id="org103a798"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org55d8daf" class="outline-2">
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<h2 id="org55d8daf"><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-org1ef01f5" class="outline-2">
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<h2 id="org1ef01f5"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgfe018b6" class="outline-2">
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<h2 id="orgfe018b6"><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-org430e8ac" class="outline-3">
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<h3 id="org430e8ac"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org44e6b61" class="outline-3">
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<h3 id="org44e6b61"><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-org0d0f872" class="outline-3">
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<h3 id="org0d0f872"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgdfc0074" class="outline-3">
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||||
<h3 id="orgdfc0074"><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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||||
<div id="outline-container-orgee3460c" class="outline-3">
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<h3 id="orgee3460c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org727a2d4" class="outline-3">
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<h3 id="org727a2d4"><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-org9d0c991" class="outline-3">
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||||
<h3 id="org9d0c991"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-org9ecabf0" class="outline-3">
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||||
<h3 id="org9ecabf0"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
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-org4a3236c" class="outline-3">
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||||
<h3 id="org4a3236c"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-orgb5adc82" class="outline-3">
|
||||
<h3 id="orgb5adc82"><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">
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||||
<p>
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||||
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-org71d0ab4" class="outline-3">
|
||||
<h3 id="org71d0ab4"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org02cd705" class="outline-3">
|
||||
<h3 id="org02cd705"><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-org895f996" class="outline-3">
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||||
<h3 id="org895f996"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div id="outline-container-org0319c8f" class="outline-3">
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||||
<h3 id="org0319c8f"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org7992d01" class="outline-3">
|
||||
<h3 id="org7992d01"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org2855f4a" class="outline-3">
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||||
<h3 id="org2855f4a"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgc97c104">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org3bbec68">=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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||||
<div id="outline-container-orgadb0c94" class="outline-3">
|
||||
<h3 id="orgadb0c94"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org9afded0" class="outline-3">
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||||
<h3 id="org9afded0"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba97be3" class="outline-3">
|
||||
<h3 id="orgba97be3"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org430f5d0" class="outline-3">
|
||||
<h3 id="org430f5d0"><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="#orgc97c104"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org3bbec68"><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-org05bc597" class="outline-3">
|
||||
<h3 id="org05bc597"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org0fd8b1e" class="outline-3">
|
||||
<h3 id="org0fd8b1e"><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-orga599a44" class="outline-3">
|
||||
<h3 id="orga599a44"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org9f514f6" class="outline-3">
|
||||
<h3 id="org9f514f6"><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="#orgc97c104"><code>context</code></a> variable.
|
||||
specified in the <a href="#org3bbec68"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc680b81" class="outline-3">
|
||||
<h3 id="orgc680b81"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org2967df6" class="outline-3">
|
||||
<h3 id="org2967df6"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:02 -->
|
||||
<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="#org1c567b5">1. Introduction</a></li>
|
||||
<li><a href="#org8bd12c3">2. Context</a>
|
||||
<li><a href="#org2e344d1">1. Introduction</a></li>
|
||||
<li><a href="#org4b4bd7c">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org617ce33">2.1. Constant data</a>
|
||||
<li><a href="#org1dc9ed2">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgc70e26e">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org4dce927">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4ce00b4">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org706c5c8">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgee33f5d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org281289f">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org475f264">2.1.2. Access functions</a>
|
||||
<li><a href="#org557613c">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgeda3568">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgb42e765">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org0046b59">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org9408fc4">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5086fc">2.2. Computed data</a>
|
||||
<li><a href="#orged7eed0">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org8f900fc">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org1c7c0da">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org3d432bf">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org8f7be81">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org33c59a0">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org49ecdef">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeba7221">3. Radial part</a>
|
||||
<li><a href="#orgea43eed">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbdc21b">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org29e076d">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orge98a737">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgdb6b9a7">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1511727">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org85771ff">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3d4c0a">4. Polynomial part</a>
|
||||
<li><a href="#org31c874d">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org9d5185a">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org1aefd6a">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgd042b51">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org10aee99">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf6788d8">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org2b900e1">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org0ed3181">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org9416dbc">5.2. Values only</a>
|
||||
<li><a href="#orgc43ba3e">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org4824dd7">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org427d746">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf11295d">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org48d491f">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgdfe96cc">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgeb04d3b">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgf0bb16b">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org17827cb">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org338fa99">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org08844a2">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org50bfe59">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orge769588">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org585f39f">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgf9e988e">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org6f3e298">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-org1c567b5" class="outline-2">
|
||||
<h2 id="org1c567b5"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org2e344d1" class="outline-2">
|
||||
<h2 id="org2e344d1"><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-org8bd12c3" class="outline-2">
|
||||
<h2 id="org8bd12c3"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org4b4bd7c" class="outline-2">
|
||||
<h2 id="org4b4bd7c"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org617ce33" class="outline-3">
|
||||
<h3 id="org617ce33"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org1dc9ed2" class="outline-3">
|
||||
<h3 id="org1dc9ed2"><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="org746a912" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07e3e3b" 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="orga6a8f25"><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="org96f4bac"><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="orgae29711"><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="org8a7da61"><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-orgc70e26e" class="outline-4">
|
||||
<h4 id="orgc70e26e"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org4dce927" class="outline-4">
|
||||
<h4 id="org4dce927"><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="#org8bd12c3">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4b4bd7c">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ce00b4" class="outline-5">
|
||||
<h5 id="org4ce00b4"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgee33f5d" class="outline-5">
|
||||
<h5 id="orgee33f5d"><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-org706c5c8" class="outline-5">
|
||||
<h5 id="org706c5c8"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org281289f" class="outline-5">
|
||||
<h5 id="org281289f"><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-org475f264" class="outline-4">
|
||||
<h4 id="org475f264"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org557613c" class="outline-4">
|
||||
<h4 id="org557613c"><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="#org8bd12c3">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4b4bd7c">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeda3568" class="outline-5">
|
||||
<h5 id="orgeda3568"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org0046b59" class="outline-5">
|
||||
<h5 id="org0046b59"><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-orgb42e765" class="outline-5">
|
||||
<h5 id="orgb42e765"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org9408fc4" class="outline-5">
|
||||
<h5 id="org9408fc4"><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-orgd5086fc" class="outline-3">
|
||||
<h3 id="orgd5086fc"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orged7eed0" class="outline-3">
|
||||
<h3 id="orged7eed0"><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-org8f900fc" class="outline-4">
|
||||
<h4 id="org8f900fc"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org8f7be81" class="outline-4">
|
||||
<h4 id="org8f7be81"><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-org1c7c0da" class="outline-4">
|
||||
<h4 id="org1c7c0da"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org33c59a0" class="outline-4">
|
||||
<h4 id="org33c59a0"><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-org3d432bf" class="outline-4">
|
||||
<h4 id="org3d432bf"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org49ecdef" class="outline-4">
|
||||
<h4 id="org49ecdef"><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="#org29e076d">3.2</a>.
|
||||
See section <a href="#org1511727">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org29e076d">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orge98a737">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org85771ff">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orge98a737">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="#orgf6788d8">5</a>.
|
||||
See section <a href="#org2b900e1">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="#orgf6788d8">5</a>.
|
||||
the current coordinates. See section <a href="#org2b900e1">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeba7221" class="outline-2">
|
||||
<h2 id="orgeba7221"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgea43eed" class="outline-2">
|
||||
<h2 id="orgea43eed"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgcbdc21b" class="outline-3">
|
||||
<h3 id="orgcbdc21b"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgdb6b9a7" class="outline-3">
|
||||
<h3 id="orgdb6b9a7"><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
|
||||
@ -1806,10 +1806,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29e076d" class="outline-3">
|
||||
<h3 id="org29e076d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org1511727" class="outline-3">
|
||||
<h3 id="org1511727"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org7dba759" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaad9168" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1972,10 +1972,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge98a737" class="outline-3">
|
||||
<h3 id="orge98a737"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org85771ff" class="outline-3">
|
||||
<h3 id="org85771ff"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org0981a28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org956b18c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2232,8 +2232,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3d4c0a" class="outline-2">
|
||||
<h2 id="orgd3d4c0a"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org31c874d" class="outline-2">
|
||||
<h2 id="org31c874d"><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
|
||||
@ -2253,8 +2253,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d5185a" class="outline-3">
|
||||
<h3 id="org9d5185a"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgd042b51" class="outline-3">
|
||||
<h3 id="orgd042b51"><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>
|
||||
@ -2266,7 +2266,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgbce2cbe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf0108a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2409,8 +2409,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1aefd6a" class="outline-3">
|
||||
<h3 id="org1aefd6a"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org10aee99" class="outline-3">
|
||||
<h3 id="org10aee99"><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 \(\mathbf{R}_i\)
|
||||
@ -2455,7 +2455,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgc0c2ea5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a677b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3250,12 +3250,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6788d8" class="outline-2">
|
||||
<h2 id="orgf6788d8"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org2b900e1" class="outline-2">
|
||||
<h2 id="org2b900e1"><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-org0ed3181" class="outline-3">
|
||||
<h3 id="org0ed3181"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-orgc43ba3e" class="outline-3">
|
||||
<h3 id="orgc43ba3e"><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
|
||||
@ -3422,14 +3422,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9416dbc" class="outline-3">
|
||||
<h3 id="org9416dbc"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org4824dd7" class="outline-3">
|
||||
<h3 id="org4824dd7"><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-org427d746" class="outline-4">
|
||||
<h4 id="org427d746"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgdfe96cc" class="outline-4">
|
||||
<h4 id="orgdfe96cc"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org566cebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga19d667" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3670,10 +3670,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf11295d" class="outline-4">
|
||||
<h4 id="orgf11295d"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgeb04d3b" class="outline-4">
|
||||
<h4 id="orgeb04d3b"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org5867e87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc028d2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3831,8 +3831,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48d491f" class="outline-4">
|
||||
<h4 id="org48d491f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgf0bb16b" class="outline-4">
|
||||
<h4 id="orgf0bb16b"><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> (
|
||||
@ -3881,14 +3881,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17827cb" class="outline-3">
|
||||
<h3 id="org17827cb"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org338fa99" class="outline-3">
|
||||
<h3 id="org338fa99"><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-org08844a2" class="outline-4">
|
||||
<h4 id="org08844a2"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org585f39f" class="outline-4">
|
||||
<h4 id="org585f39f"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org87d3c1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d38d9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4157,10 +4157,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50bfe59" class="outline-4">
|
||||
<h4 id="org50bfe59"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf9e988e" class="outline-4">
|
||||
<h4 id="orgf9e988e"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orge9e1893" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4ef187" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4319,8 +4319,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge769588" class="outline-4">
|
||||
<h4 id="orge769588"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org6f3e298" class="outline-4">
|
||||
<h4 id="org6f3e298"><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> (
|
||||
@ -4372,7 +4372,7 @@ 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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:02</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:01 -->
|
||||
<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="#orgc773b5d">-</a></li>
|
||||
<li><a href="#org4438315">1. Data types</a>
|
||||
<li><a href="#orgf4bc831">-</a></li>
|
||||
<li><a href="#org3eea5c6">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org1defaaf">1.1. Vector</a></li>
|
||||
<li><a href="#org837a02b">1.2. Matrix</a></li>
|
||||
<li><a href="#orgef179ff">1.3. Tensor</a></li>
|
||||
<li><a href="#org8f71668">1.4. Reshaping</a>
|
||||
<li><a href="#org63461aa">1.1. Vector</a></li>
|
||||
<li><a href="#orgaedd4d0">1.2. Matrix</a></li>
|
||||
<li><a href="#orgb32cc16">1.3. Tensor</a></li>
|
||||
<li><a href="#org8fd0bf9">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orge2d574a">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org1d0eb52">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org70ffcca">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgcccc88c">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgbfbc737">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc736e58">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org713ee9f">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf5acadf">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org8e19940">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org1b82bce">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8c901f6">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orga745e2a">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge84fc6f">1.5. Access macros</a></li>
|
||||
<li><a href="#orgb3dce98">1.6. Set all elements</a>
|
||||
<li><a href="#orgc435493">1.5. Access macros</a></li>
|
||||
<li><a href="#org2c92328">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org48bbc01">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgb4c2a30">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org0c7cb2b">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org32fa7d4">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgab81983">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgcd7af31">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c4205d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org2e458cd">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org752530f">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgfe83d84">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org97b5810">2. Matrix operations</a>
|
||||
<li><a href="#orgfa1bb02">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgb095d55">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org493d40f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org06901b8">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org46af1eb">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org4ee100d">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org3d91e91">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org60979ac">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org286a8be">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org35d32c3">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgadb59be">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfdb6392">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgdcc1557">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92429bc">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org3abcc76">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9412761">3. Utilities</a></li>
|
||||
<li><a href="#orgabd783d">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc773b5d" class="outline-2">
|
||||
<h2 id="orgc773b5d">-</h2>
|
||||
<div class="outline-text-2" id="text-orgc773b5d">
|
||||
<div id="outline-container-orgf4bc831" class="outline-2">
|
||||
<h2 id="orgf4bc831">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf4bc831">
|
||||
<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-org4438315" class="outline-2">
|
||||
<h2 id="org4438315"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org3eea5c6" class="outline-2">
|
||||
<h2 id="org3eea5c6"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1defaaf" class="outline-3">
|
||||
<h3 id="org1defaaf"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org63461aa" class="outline-3">
|
||||
<h3 id="org63461aa"><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-org837a02b" class="outline-3">
|
||||
<h3 id="org837a02b"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgaedd4d0" class="outline-3">
|
||||
<h3 id="orgaedd4d0"><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-orgef179ff" class="outline-3">
|
||||
<h3 id="orgef179ff"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgb32cc16" class="outline-3">
|
||||
<h3 id="orgb32cc16"><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-org8f71668" class="outline-3">
|
||||
<h3 id="org8f71668"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org8fd0bf9" class="outline-3">
|
||||
<h3 id="org8fd0bf9"><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-orge2d574a" class="outline-4">
|
||||
<h4 id="orge2d574a"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org713ee9f" class="outline-4">
|
||||
<h4 id="org713ee9f"><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-org1d0eb52" class="outline-4">
|
||||
<h4 id="org1d0eb52"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgf5acadf" class="outline-4">
|
||||
<h4 id="orgf5acadf"><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-org70ffcca" class="outline-4">
|
||||
<h4 id="org70ffcca"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org8e19940" class="outline-4">
|
||||
<h4 id="org8e19940"><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-orgcccc88c" class="outline-4">
|
||||
<h4 id="orgcccc88c"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org1b82bce" class="outline-4">
|
||||
<h4 id="org1b82bce"><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-orgbfbc737" class="outline-4">
|
||||
<h4 id="orgbfbc737"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org8c901f6" class="outline-4">
|
||||
<h4 id="org8c901f6"><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-orgc736e58" class="outline-4">
|
||||
<h4 id="orgc736e58"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orga745e2a" class="outline-4">
|
||||
<h4 id="orga745e2a"><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-orge84fc6f" class="outline-3">
|
||||
<h3 id="orge84fc6f"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgc435493" class="outline-3">
|
||||
<h3 id="orgc435493"><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-orgb3dce98" class="outline-3">
|
||||
<h3 id="orgb3dce98"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org2c92328" class="outline-3">
|
||||
<h3 id="org2c92328"><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-org48bbc01" class="outline-4">
|
||||
<h4 id="org48bbc01"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org32fa7d4" class="outline-4">
|
||||
<h4 id="org32fa7d4"><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-orgb4c2a30" class="outline-4">
|
||||
<h4 id="orgb4c2a30"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgab81983" class="outline-4">
|
||||
<h4 id="orgab81983"><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-org0c7cb2b" class="outline-4">
|
||||
<h4 id="org0c7cb2b"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgcd7af31" class="outline-4">
|
||||
<h4 id="orgcd7af31"><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-org5c4205d" class="outline-3">
|
||||
<h3 id="org5c4205d"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org752530f" class="outline-3">
|
||||
<h3 id="org752530f"><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-org2e458cd" class="outline-3">
|
||||
<h3 id="org2e458cd"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgfe83d84" class="outline-3">
|
||||
<h3 id="orgfe83d84"><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-org97b5810" class="outline-2">
|
||||
<h2 id="org97b5810"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgfa1bb02" class="outline-2">
|
||||
<h2 id="orgfa1bb02"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb095d55" class="outline-3">
|
||||
<h3 id="orgb095d55"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org3d91e91" class="outline-3">
|
||||
<h3 id="org3d91e91"><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="org30f0dee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4327459" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org493d40f" class="outline-3">
|
||||
<h3 id="org493d40f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org60979ac" class="outline-3">
|
||||
<h3 id="org60979ac"><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="orga08fdbf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga36e35f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06901b8" class="outline-3">
|
||||
<h3 id="org06901b8"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org286a8be" class="outline-3">
|
||||
<h3 id="org286a8be"><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="orge3ce05a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9490914" 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-org46af1eb" class="outline-3">
|
||||
<h3 id="org46af1eb"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org35d32c3" class="outline-3">
|
||||
<h3 id="org35d32c3"><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="org809fc7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef72f8b" 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-org4ee100d" class="outline-3">
|
||||
<h3 id="org4ee100d"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgadb59be" class="outline-3">
|
||||
<h3 id="orgadb59be"><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="orgafdaad1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org137d516" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdb6392" class="outline-4">
|
||||
<h4 id="orgfdb6392"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgdcc1557" class="outline-4">
|
||||
<h4 id="orgdcc1557"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92429bc" class="outline-3">
|
||||
<h3 id="org92429bc"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org3abcc76" class="outline-3">
|
||||
<h3 id="org3abcc76"><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-org9412761" class="outline-2">
|
||||
<h2 id="org9412761"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgabd783d" class="outline-2">
|
||||
<h2 id="orgabd783d"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:26 -->
|
||||
<!-- 2024-02-20 Tue 23:01 -->
|
||||
<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="#org263e1b5">1. Context handling</a>
|
||||
<li><a href="#orga8cbaad">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org26c1243">1.1. Data structure</a></li>
|
||||
<li><a href="#org9a50020">1.2. Creation</a></li>
|
||||
<li><a href="#org4ffe015">1.3. Locking</a></li>
|
||||
<li><a href="#org14dc067">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org5f25531">1.5. Destroy</a></li>
|
||||
<li><a href="#org3581da1">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbd262b8">1.2. Creation</a></li>
|
||||
<li><a href="#orgd984fed">1.3. Locking</a></li>
|
||||
<li><a href="#org112bffe">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgd05d7f2">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org263e1b5" class="outline-2">
|
||||
<h2 id="org263e1b5"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orga8cbaad" class="outline-2">
|
||||
<h2 id="orga8cbaad"><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="org1efe590"><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="org67f7524"><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-org26c1243" class="outline-3">
|
||||
<h3 id="org26c1243"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3581da1" class="outline-3">
|
||||
<h3 id="org3581da1"><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="#org9a50020"><code>qmckl_context_create</code></a> <a href="#org5f25531"><code>qmckl_context_destroy</code></a> and <a href="#org14dc067"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgbd262b8"><code>qmckl_context_create</code></a> <a href="#orgd05d7f2"><code>qmckl_context_destroy</code></a> and <a href="#org112bffe"><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-org9a50020" class="outline-3">
|
||||
<h3 id="org9a50020"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgbd262b8" class="outline-3">
|
||||
<h3 id="orgbd262b8"><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-org4ffe015" class="outline-3">
|
||||
<h3 id="org4ffe015"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgd984fed" class="outline-3">
|
||||
<h3 id="orgd984fed"><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-org14dc067" class="outline-3">
|
||||
<h3 id="org14dc067"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org112bffe" class="outline-3">
|
||||
<h3 id="org112bffe"><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-org5f25531" class="outline-3">
|
||||
<h3 id="org5f25531"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgd05d7f2" class="outline-3">
|
||||
<h3 id="orgd05d7f2"><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: 2024-02-14 Wed 10:26</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:02 -->
|
||||
<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="#org8f9880d">1. Context</a>
|
||||
<li><a href="#orgf1354d0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4999b51">1.1. Data structure</a></li>
|
||||
<li><a href="#org2c6e4d7">1.2. Access functions</a></li>
|
||||
<li><a href="#org9744867">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4e74d39">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org3ab154b">1.5. Test</a></li>
|
||||
<li><a href="#org0f234f6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd443c8c">1.2. Access functions</a></li>
|
||||
<li><a href="#org36d06f4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc08cea0">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org48ad85e">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30057d2">2. Computation</a>
|
||||
<li><a href="#orgc0e9edb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org148c2db">2.1. Determinant matrix</a>
|
||||
<li><a href="#org7477500">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org15b2043">2.1.1. Get</a></li>
|
||||
<li><a href="#orge88990c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7298d07">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org642b5ee">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4f6edaa">2.1.5. Test</a></li>
|
||||
<li><a href="#org84a1863">2.1.1. Get</a></li>
|
||||
<li><a href="#orgddc7146">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1f9d404">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org1bde617">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org2154014">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbc8ec5">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org081cda5">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org0df0206">2.2.1. Get</a></li>
|
||||
<li><a href="#org8125777">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6c9a7eb">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org0e3fa44">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org429aef8">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd829120">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf2a46aa">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org7b88f3b">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-org8f9880d" class="outline-2">
|
||||
<h2 id="org8f9880d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf1354d0" class="outline-2">
|
||||
<h2 id="orgf1354d0"><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-org4999b51" class="outline-3">
|
||||
<h3 id="org4999b51"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0f234f6" class="outline-3">
|
||||
<h3 id="org0f234f6"><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-org2c6e4d7" class="outline-3">
|
||||
<h3 id="org2c6e4d7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd443c8c" class="outline-3">
|
||||
<h3 id="orgd443c8c"><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-org9744867" class="outline-3">
|
||||
<h3 id="org9744867"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org36d06f4" class="outline-3">
|
||||
<h3 id="org36d06f4"><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-org4e74d39" class="outline-3">
|
||||
<h3 id="org4e74d39"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgc08cea0" class="outline-3">
|
||||
<h3 id="orgc08cea0"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org3ab154b" class="outline-3">
|
||||
<h3 id="org3ab154b"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org48ad85e" class="outline-3">
|
||||
<h3 id="org48ad85e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org30057d2" class="outline-2">
|
||||
<h2 id="org30057d2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc0e9edb" class="outline-2">
|
||||
<h2 id="orgc0e9edb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org148c2db" class="outline-3">
|
||||
<h3 id="org148c2db"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org7477500" class="outline-3">
|
||||
<h3 id="org7477500"><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-org15b2043" class="outline-4">
|
||||
<h4 id="org15b2043"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org84a1863" class="outline-4">
|
||||
<h4 id="org84a1863"><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-orge88990c" class="outline-4">
|
||||
<h4 id="orge88990c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgddc7146" class="outline-4">
|
||||
<h4 id="orgddc7146"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7298d07" class="outline-4">
|
||||
<h4 id="org7298d07"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org1f9d404" class="outline-4">
|
||||
<h4 id="org1f9d404"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org3c93396" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org95d6fbf" 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-org642b5ee" class="outline-4">
|
||||
<h4 id="org642b5ee"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org1bde617" class="outline-4">
|
||||
<h4 id="org1bde617"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgae69062" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1bfcb1" 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-org4f6edaa" class="outline-4">
|
||||
<h4 id="org4f6edaa"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org2154014" class="outline-4">
|
||||
<h4 id="org2154014"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbc8ec5" class="outline-3">
|
||||
<h3 id="orgdbc8ec5"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org081cda5" class="outline-3">
|
||||
<h3 id="org081cda5"><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-org0df0206" class="outline-4">
|
||||
<h4 id="org0df0206"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org429aef8" class="outline-4">
|
||||
<h4 id="org429aef8"><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-org8125777" class="outline-4">
|
||||
<h4 id="org8125777"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd829120" class="outline-4">
|
||||
<h4 id="orgd829120"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c9a7eb" class="outline-4">
|
||||
<h4 id="org6c9a7eb"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgf2a46aa" class="outline-4">
|
||||
<h4 id="orgf2a46aa"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4c75603" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge63c4bc" 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-org0e3fa44" class="outline-4">
|
||||
<h4 id="org0e3fa44"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org7b88f3b" class="outline-4">
|
||||
<h4 id="org7b88f3b"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgeaa44a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc02a7ad" 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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:02</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:01 -->
|
||||
<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="#orgcae8029">1. Squared distance</a>
|
||||
<li><a href="#orga872043">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6991c09">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org70ea2bc">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga422f6b">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgaf0c970">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a23aca">2. Distance</a>
|
||||
<li><a href="#org131b003">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org58f1537">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org1a2e829">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org12e682a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4de0f9f">2.1.2. C header</a></li>
|
||||
<li><a href="#org1045d40">2.1.3. Source</a></li>
|
||||
<li><a href="#org9ff395b">2.1.4. Performance</a></li>
|
||||
<li><a href="#org4983fa3">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org07bfa08">2.1.2. C header</a></li>
|
||||
<li><a href="#org7470be6">2.1.3. Source</a></li>
|
||||
<li><a href="#org655fe24">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge0df93d">3. Rescaled Distance</a>
|
||||
<li><a href="#org2b344c3">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc736b5b">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org470a934">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org365bbba">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7bb851d">3.1.2. C header</a></li>
|
||||
<li><a href="#orgc5846e7">3.1.3. Source</a></li>
|
||||
<li><a href="#orgbc224e3">3.1.4. Performance</a></li>
|
||||
<li><a href="#org8acf4f0">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org6d730d9">3.1.2. C header</a></li>
|
||||
<li><a href="#orgfd9fe6f">3.1.3. Source</a></li>
|
||||
<li><a href="#org6cd228a">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2b87ed">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orge943eab">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org948c7cf">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgbae634b">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcae8029" class="outline-2">
|
||||
<h2 id="orgcae8029"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orga872043" class="outline-2">
|
||||
<h2 id="orga872043"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6991c09" class="outline-3">
|
||||
<h3 id="org6991c09"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org70ea2bc" class="outline-3">
|
||||
<h3 id="org70ea2bc"><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="org8658456" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a0da38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga422f6b" class="outline-4">
|
||||
<h4 id="orga422f6b"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgaf0c970" class="outline-4">
|
||||
<h4 id="orgaf0c970"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8a23aca" class="outline-2">
|
||||
<h2 id="org8a23aca"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org131b003" class="outline-2">
|
||||
<h2 id="org131b003"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org58f1537" class="outline-3">
|
||||
<h3 id="org58f1537"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org1a2e829" class="outline-3">
|
||||
<h3 id="org1a2e829"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -713,7 +713,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgd7a35f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5bb2d04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12e682a" class="outline-4">
|
||||
<h4 id="org12e682a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4983fa3" class="outline-4">
|
||||
<h4 id="org4983fa3"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4de0f9f" class="outline-4">
|
||||
<h4 id="org4de0f9f"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org07bfa08" class="outline-4">
|
||||
<h4 id="org07bfa08"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1045d40" class="outline-4">
|
||||
<h4 id="org1045d40"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org7470be6" class="outline-4">
|
||||
<h4 id="org7470be6"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ff395b" class="outline-4">
|
||||
<h4 id="org9ff395b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org655fe24" class="outline-4">
|
||||
<h4 id="org655fe24"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0df93d" class="outline-2">
|
||||
<h2 id="orge0df93d"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org2b344c3" class="outline-2">
|
||||
<h2 id="org2b344c3"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc736b5b" class="outline-3">
|
||||
<h3 id="orgc736b5b"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org470a934" class="outline-3">
|
||||
<h3 id="org470a934"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1040,7 +1040,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgd32f153" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5eca492" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org365bbba" class="outline-4">
|
||||
<h4 id="org365bbba"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8acf4f0" class="outline-4">
|
||||
<h4 id="org8acf4f0"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bb851d" class="outline-4">
|
||||
<h4 id="org7bb851d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6d730d9" class="outline-4">
|
||||
<h4 id="org6d730d9"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5846e7" class="outline-4">
|
||||
<h4 id="orgc5846e7"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgfd9fe6f" class="outline-4">
|
||||
<h4 id="orgfd9fe6f"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc224e3" class="outline-4">
|
||||
<h4 id="orgbc224e3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6cd228a" class="outline-4">
|
||||
<h4 id="org6cd228a"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge2b87ed" class="outline-2">
|
||||
<h2 id="orge2b87ed"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orge943eab" class="outline-2">
|
||||
<h2 id="orge943eab"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org948c7cf" class="outline-3">
|
||||
<h3 id="org948c7cf"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgbae634b" class="outline-3">
|
||||
<h3 id="orgbae634b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org3f8e232" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0a7698" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:02 -->
|
||||
<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="#org1cdbeb3">1. Context</a>
|
||||
<li><a href="#orgadeef1c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3361423">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb4d2a28">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org7964211">1.3. Access functions</a>
|
||||
<li><a href="#org9b2283a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc2692d3">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgeae3f7d">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge586d64">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orge5542e2">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org02ebd13">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgc50c6c3">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc44f82e">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgbb759d1">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge35b52a">1.4. Test</a></li>
|
||||
<li><a href="#org9504ba6">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c03c31">2. Computation</a>
|
||||
<li><a href="#orgfad4c44">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgafec639">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org5a575e6">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org546b5fc">2.1.1. Get</a></li>
|
||||
<li><a href="#org4982f13">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2019ea0">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf5a9b93">2.1.1. Get</a></li>
|
||||
<li><a href="#org2772830">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2410fa0">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org654a996">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org8980280">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7421ec">2.2.1. Get</a></li>
|
||||
<li><a href="#org1a64695">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgbae645b">2.2.3. Test</a></li>
|
||||
<li><a href="#org9694ef3">2.2.1. Get</a></li>
|
||||
<li><a href="#org3017963">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8f830c6">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b9b81b">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org054d124">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6a95401">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb4f6777">2.3.2. Compute</a></li>
|
||||
<li><a href="#org48b007a">2.3.3. Test</a></li>
|
||||
<li><a href="#orge885394">2.3.1. Get</a></li>
|
||||
<li><a href="#org2833e58">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4074d66">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3677c2e">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgb743c3c">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4fb69e3">2.4.1. Get</a></li>
|
||||
<li><a href="#org51cb62b">2.4.2. Compute</a></li>
|
||||
<li><a href="#org2796299">2.4.3. Test</a></li>
|
||||
<li><a href="#org3ab6ad4">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbb805af">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgad4bcf1">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63cf65d">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org51f6478">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cdbeb3" class="outline-2">
|
||||
<h2 id="org1cdbeb3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgadeef1c" class="outline-2">
|
||||
<h2 id="orgadeef1c"><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-org3361423" class="outline-3">
|
||||
<h3 id="org3361423"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9b2283a" class="outline-3">
|
||||
<h3 id="org9b2283a"><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-orgb4d2a28" class="outline-3">
|
||||
<h3 id="orgb4d2a28"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc2692d3" class="outline-3">
|
||||
<h3 id="orgc2692d3"><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-org7964211" class="outline-3">
|
||||
<h3 id="org7964211"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgeae3f7d" class="outline-3">
|
||||
<h3 id="orgeae3f7d"><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-orge586d64" class="outline-4">
|
||||
<h4 id="orge586d64"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgc50c6c3" class="outline-4">
|
||||
<h4 id="orgc50c6c3"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5542e2" class="outline-4">
|
||||
<h4 id="orge5542e2"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc44f82e" class="outline-4">
|
||||
<h4 id="orgc44f82e"><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-org02ebd13" class="outline-4">
|
||||
<h4 id="org02ebd13"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgbb759d1" class="outline-4">
|
||||
<h4 id="orgbb759d1"><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-orge35b52a" class="outline-3">
|
||||
<h3 id="orge35b52a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9504ba6" class="outline-3">
|
||||
<h3 id="org9504ba6"><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-org8c03c31" class="outline-2">
|
||||
<h2 id="org8c03c31"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfad4c44" class="outline-2">
|
||||
<h2 id="orgfad4c44"><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-orgafec639" class="outline-3">
|
||||
<h3 id="orgafec639"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org5a575e6" class="outline-3">
|
||||
<h3 id="org5a575e6"><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-org546b5fc" class="outline-4">
|
||||
<h4 id="org546b5fc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf5a9b93" class="outline-4">
|
||||
<h4 id="orgf5a9b93"><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-org4982f13" class="outline-4">
|
||||
<h4 id="org4982f13"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2772830" class="outline-4">
|
||||
<h4 id="org2772830"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc1144f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d4437b" 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-org2019ea0" class="outline-4">
|
||||
<h4 id="org2019ea0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2410fa0" class="outline-4">
|
||||
<h4 id="org2410fa0"><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-org654a996" class="outline-3">
|
||||
<h3 id="org654a996"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org8980280" class="outline-3">
|
||||
<h3 id="org8980280"><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-orgc7421ec" class="outline-4">
|
||||
<h4 id="orgc7421ec"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9694ef3" class="outline-4">
|
||||
<h4 id="org9694ef3"><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-org1a64695" class="outline-4">
|
||||
<h4 id="org1a64695"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org3017963" class="outline-4">
|
||||
<h4 id="org3017963"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org4862d78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ad12a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbae645b" class="outline-4">
|
||||
<h4 id="orgbae645b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8f830c6" class="outline-4">
|
||||
<h4 id="org8f830c6"><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-org0b9b81b" class="outline-3">
|
||||
<h3 id="org0b9b81b"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org054d124" class="outline-3">
|
||||
<h3 id="org054d124"><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-org6a95401" class="outline-4">
|
||||
<h4 id="org6a95401"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge885394" class="outline-4">
|
||||
<h4 id="orge885394"><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-orgb4f6777" class="outline-4">
|
||||
<h4 id="orgb4f6777"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org2833e58" class="outline-4">
|
||||
<h4 id="org2833e58"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org6632070" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org784cf85" 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-org48b007a" class="outline-4">
|
||||
<h4 id="org48b007a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4074d66" class="outline-4">
|
||||
<h4 id="org4074d66"><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-org3677c2e" class="outline-3">
|
||||
<h3 id="org3677c2e"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgb743c3c" class="outline-3">
|
||||
<h3 id="orgb743c3c"><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-org4fb69e3" class="outline-4">
|
||||
<h4 id="org4fb69e3"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org3ab6ad4" class="outline-4">
|
||||
<h4 id="org3ab6ad4"><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-org51cb62b" class="outline-4">
|
||||
<h4 id="org51cb62b"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbb805af" class="outline-4">
|
||||
<h4 id="orgbb805af"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orga25e453" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga890e9a" 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-org2796299" class="outline-4">
|
||||
<h4 id="org2796299"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgad4bcf1" class="outline-4">
|
||||
<h4 id="orgad4bcf1"><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-org63cf65d" class="outline-3">
|
||||
<h3 id="org63cf65d"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org51f6478" class="outline-3">
|
||||
<h3 id="org51f6478"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:02</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>
|
||||
<!-- 2024-02-14 Wed 10:26 -->
|
||||
<!-- 2024-02-20 Tue 23:01 -->
|
||||
<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="#orgeb9a5f3">-</a></li>
|
||||
<li><a href="#orgfb8b2cb">1. Decoding errors</a></li>
|
||||
<li><a href="#org6eab8b6">2. Data structure in context</a></li>
|
||||
<li><a href="#orgdcce828">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1cc9209">4. Get the error</a></li>
|
||||
<li><a href="#orgd499465">5. Failing</a></li>
|
||||
<li><a href="#org4c6fff7">6. Last error</a>
|
||||
<li><a href="#org6561541">-</a></li>
|
||||
<li><a href="#orgc1d074f">1. Decoding errors</a></li>
|
||||
<li><a href="#orgb6c0e22">2. Data structure in context</a></li>
|
||||
<li><a href="#orgf24bd4e">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org02284f6">4. Get the error</a></li>
|
||||
<li><a href="#org1f0a8b2">5. Failing</a></li>
|
||||
<li><a href="#org61b363c">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org7cdeaea">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgdb10ee8">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5772f75">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgb32aed3">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org1f0329a">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgb3ee424">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb9a5f3" class="outline-2">
|
||||
<h2 id="orgeb9a5f3">-</h2>
|
||||
<div class="outline-text-2" id="text-orgeb9a5f3">
|
||||
<div id="outline-container-org6561541" class="outline-2">
|
||||
<h2 id="org6561541">-</h2>
|
||||
<div class="outline-text-2" id="text-org6561541">
|
||||
<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="org4645138"><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="orgf745c83"><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="org5598d4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3cbce52" 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-orgfb8b2cb" class="outline-2">
|
||||
<h2 id="orgfb8b2cb"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgc1d074f" class="outline-2">
|
||||
<h2 id="orgc1d074f"><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-org6eab8b6" class="outline-2">
|
||||
<h2 id="org6eab8b6"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgb6c0e22" class="outline-2">
|
||||
<h2 id="orgb6c0e22"><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-orgdcce828" class="outline-2">
|
||||
<h2 id="orgdcce828"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgf24bd4e" class="outline-2">
|
||||
<h2 id="orgf24bd4e"><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-org1cc9209" class="outline-2">
|
||||
<h2 id="org1cc9209"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org02284f6" class="outline-2">
|
||||
<h2 id="org02284f6"><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-orgd499465" class="outline-2">
|
||||
<h2 id="orgd499465"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org1f0a8b2" class="outline-2">
|
||||
<h2 id="org1f0a8b2"><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-org4c6fff7" class="outline-2">
|
||||
<h2 id="org4c6fff7"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org61b363c" class="outline-2">
|
||||
<h2 id="org61b363c"><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-org7cdeaea" class="outline-3">
|
||||
<h3 id="org7cdeaea"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgdb10ee8" class="outline-3">
|
||||
<h3 id="orgdb10ee8"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5772f75" class="outline-2">
|
||||
<h2 id="org5772f75"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgb32aed3" class="outline-2">
|
||||
<h2 id="orgb32aed3"><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-org1f0329a" class="outline-3">
|
||||
<h3 id="org1f0329a"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgb3ee424" class="outline-3">
|
||||
<h3 id="orgb3ee424"><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: 2024-02-14 Wed 10:26</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:01 -->
|
||||
<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="#org7537372">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org0a7e371">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6a7ffb">1.1. Python</a></li>
|
||||
<li><a href="#org60df978">1.2. C</a></li>
|
||||
<li><a href="#orgeac1801">1.3. Fortran</a></li>
|
||||
<li><a href="#org1fa7b41">1.1. Python</a></li>
|
||||
<li><a href="#orgf8e76fb">1.2. C</a></li>
|
||||
<li><a href="#org9738e37">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1df6978">2. Fortran</a>
|
||||
<li><a href="#org2efc00c">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org79027b6">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgace3e62">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgf1d4596">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgcfe29d1">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7537372" class="outline-2">
|
||||
<h2 id="org7537372"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org0a7e371" class="outline-2">
|
||||
<h2 id="org0a7e371"><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-orgf6a7ffb" class="outline-3">
|
||||
<h3 id="orgf6a7ffb"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org1fa7b41" class="outline-3">
|
||||
<h3 id="org1fa7b41"><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-org60df978" class="outline-3">
|
||||
<h3 id="org60df978"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgf8e76fb" class="outline-3">
|
||||
<h3 id="orgf8e76fb"><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-orgeac1801" class="outline-3">
|
||||
<h3 id="orgeac1801"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org9738e37" class="outline-3">
|
||||
<h3 id="org9738e37"><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-org1df6978" class="outline-2">
|
||||
<h2 id="org1df6978"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org2efc00c" class="outline-2">
|
||||
<h2 id="org2efc00c"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org79027b6" class="outline-3">
|
||||
<h3 id="org79027b6"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgf1d4596" class="outline-3">
|
||||
<h3 id="orgf1d4596"><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="orgb6344be"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org902db05"><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-orgace3e62" class="outline-3">
|
||||
<h3 id="orgace3e62"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgcfe29d1" class="outline-3">
|
||||
<h3 id="orgcfe29d1"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:01 -->
|
||||
<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="#org8f1d185">1. Context</a>
|
||||
<li><a href="#orgf5818f0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga802511">1.1. Data structure</a></li>
|
||||
<li><a href="#org13ccdf9">1.2. Access functions</a></li>
|
||||
<li><a href="#org978f2f5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd3de940">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda6002b">2. Computation</a>
|
||||
<li><a href="#org74e80cd">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org979333d">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgeb4526a">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf89b82b">2.1.1. Get</a></li>
|
||||
<li><a href="#org85968c6">2.1.2. Provide</a></li>
|
||||
<li><a href="#org508ebdc">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org553accf">2.1.4. Test</a></li>
|
||||
<li><a href="#org70c041f">2.1.1. Get</a></li>
|
||||
<li><a href="#org5c26007">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc73ca7c">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd27e976">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org31e41bb">2.2. Potential energy</a>
|
||||
<li><a href="#org71f370d">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8a1ad1f">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc97d1d2">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc942f89">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgd55a91e">2.2.4. Test</a></li>
|
||||
<li><a href="#orgb626b35">2.2.1. Get</a></li>
|
||||
<li><a href="#org1e87b0f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org66c4dc0">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org38c3c97">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfdecba8">2.3. Local energy</a>
|
||||
<li><a href="#org24369ba">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org65e7e14">2.3.1. Get</a></li>
|
||||
<li><a href="#orga34290f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org4646617">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org4f037eb">2.3.4. Test</a></li>
|
||||
<li><a href="#orgec360ec">2.3.1. Get</a></li>
|
||||
<li><a href="#orgda9a20d">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgd94d84a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgdf3a576">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd574956">2.4. Drift vector</a>
|
||||
<li><a href="#org28ce68a">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgce6230f">2.4.1. Get</a></li>
|
||||
<li><a href="#org28e333e">2.4.2. Provide</a></li>
|
||||
<li><a href="#org6a0b0f6">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org4924c6c">2.4.4. Test</a></li>
|
||||
<li><a href="#org45768b3">2.4.1. Get</a></li>
|
||||
<li><a href="#org02c64db">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgf2e2dc7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga2333c2">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-org8f1d185" class="outline-2">
|
||||
<h2 id="org8f1d185"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf5818f0" class="outline-2">
|
||||
<h2 id="orgf5818f0"><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-orga802511" class="outline-3">
|
||||
<h3 id="orga802511"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org978f2f5" class="outline-3">
|
||||
<h3 id="org978f2f5"><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-org13ccdf9" class="outline-3">
|
||||
<h3 id="org13ccdf9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd3de940" class="outline-3">
|
||||
<h3 id="orgd3de940"><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-orgda6002b" class="outline-2">
|
||||
<h2 id="orgda6002b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org74e80cd" class="outline-2">
|
||||
<h2 id="org74e80cd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org979333d" class="outline-3">
|
||||
<h3 id="org979333d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgeb4526a" class="outline-3">
|
||||
<h3 id="orgeb4526a"><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-orgf89b82b" class="outline-4">
|
||||
<h4 id="orgf89b82b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org70c041f" class="outline-4">
|
||||
<h4 id="org70c041f"><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-org85968c6" class="outline-4">
|
||||
<h4 id="org85968c6"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5c26007" class="outline-4">
|
||||
<h4 id="org5c26007"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org508ebdc" class="outline-4">
|
||||
<h4 id="org508ebdc"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgc73ca7c" class="outline-4">
|
||||
<h4 id="orgc73ca7c"><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="orgd04eb7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd23f64d" 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-org553accf" class="outline-4">
|
||||
<h4 id="org553accf"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgd27e976" class="outline-4">
|
||||
<h4 id="orgd27e976"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org31e41bb" class="outline-3">
|
||||
<h3 id="org31e41bb"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org71f370d" class="outline-3">
|
||||
<h3 id="org71f370d"><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-org8a1ad1f" class="outline-4">
|
||||
<h4 id="org8a1ad1f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb626b35" class="outline-4">
|
||||
<h4 id="orgb626b35"><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-orgc97d1d2" class="outline-4">
|
||||
<h4 id="orgc97d1d2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1e87b0f" class="outline-4">
|
||||
<h4 id="org1e87b0f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc942f89" class="outline-4">
|
||||
<h4 id="orgc942f89"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org66c4dc0" class="outline-4">
|
||||
<h4 id="org66c4dc0"><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="orge92ca5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50bed67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd55a91e" class="outline-4">
|
||||
<h4 id="orgd55a91e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org38c3c97" class="outline-4">
|
||||
<h4 id="org38c3c97"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfdecba8" class="outline-3">
|
||||
<h3 id="orgfdecba8"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org24369ba" class="outline-3">
|
||||
<h3 id="org24369ba"><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-org65e7e14" class="outline-4">
|
||||
<h4 id="org65e7e14"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgec360ec" class="outline-4">
|
||||
<h4 id="orgec360ec"><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-orga34290f" class="outline-4">
|
||||
<h4 id="orga34290f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgda9a20d" class="outline-4">
|
||||
<h4 id="orgda9a20d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4646617" class="outline-4">
|
||||
<h4 id="org4646617"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgd94d84a" class="outline-4">
|
||||
<h4 id="orgd94d84a"><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="orge5d77cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87f37fa" 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-org4f037eb" class="outline-4">
|
||||
<h4 id="org4f037eb"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgdf3a576" class="outline-4">
|
||||
<h4 id="orgdf3a576"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd574956" class="outline-3">
|
||||
<h3 id="orgd574956"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org28ce68a" class="outline-3">
|
||||
<h3 id="org28ce68a"><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-orgce6230f" class="outline-4">
|
||||
<h4 id="orgce6230f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org45768b3" class="outline-4">
|
||||
<h4 id="org45768b3"><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-org28e333e" class="outline-4">
|
||||
<h4 id="org28e333e"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org02c64db" class="outline-4">
|
||||
<h4 id="org02c64db"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a0b0f6" class="outline-4">
|
||||
<h4 id="org6a0b0f6"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgf2e2dc7" class="outline-4">
|
||||
<h4 id="orgf2e2dc7"><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="org196fd96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c8f22e" 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-org4924c6c" class="outline-4">
|
||||
<h4 id="org4924c6c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orga2333c2" class="outline-4">
|
||||
<h4 id="orga2333c2"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:02 -->
|
||||
<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="#org5d1a3a7">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge8a81dc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org50e3749">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org4027573">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org026244c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7db9b5e">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1cae34e">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgacb751b">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d1a3a7" class="outline-2">
|
||||
<h2 id="org5d1a3a7"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org026244c" class="outline-2">
|
||||
<h2 id="org026244c"><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-orge8a81dc" class="outline-2">
|
||||
<h2 id="orge8a81dc"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org7db9b5e" class="outline-2">
|
||||
<h2 id="org7db9b5e"><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-org50e3749" class="outline-2">
|
||||
<h2 id="org50e3749"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org1cae34e" class="outline-2">
|
||||
<h2 id="org1cae34e"><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-org4027573" class="outline-2">
|
||||
<h2 id="org4027573"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgacb751b" class="outline-2">
|
||||
<h2 id="orgacb751b"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:02</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:02 -->
|
||||
<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="#org76b4413">1. Context</a>
|
||||
<li><a href="#orgd0bb768">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1cb681">1.1. Data structure</a></li>
|
||||
<li><a href="#org89d4199">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org986b2f8">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org15d3e7a">1.4. Access functions</a>
|
||||
<li><a href="#org86131f3">1.1. Data structure</a></li>
|
||||
<li><a href="#org44a22d5">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org335ac0a">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org7ebbafa">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga6576f5">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgf37ce06">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fd6e00">1.5. Update</a>
|
||||
<li><a href="#orgbf2ab29">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org63d3a41">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org29e052d">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7369c8b">2. Computation</a>
|
||||
<li><a href="#org8b5114b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgca2351d">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org8fbad9b">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgd9656e6">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org5848c9f">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge1ad611">2.2.1. Get</a></li>
|
||||
<li><a href="#org3475c59">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8e6d30c">2.2.3. Compute</a></li>
|
||||
<li><a href="#org9520ac6">2.2.4. HPC version</a>
|
||||
<li><a href="#orgcea4c35">2.2.1. Get</a></li>
|
||||
<li><a href="#orgac6a4fa">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge40bb83">2.2.3. Compute</a></li>
|
||||
<li><a href="#org2513c7f">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org2e4fd0e">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgdd84bb9">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org09aedee">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgc507dae">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3a950c">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org1bdb340">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org8188c4a">2.3.1. Get</a></li>
|
||||
<li><a href="#org6d56fa2">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7549e24">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgda6882e">2.3.1. Get</a></li>
|
||||
<li><a href="#org9c99b3c">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgcf7d2b9">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a0a963">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org63ed295">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa4192a">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgce54187">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org0c60d93">2.4.1. Compute</a></li>
|
||||
<li><a href="#org6d11e81">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0c937d">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgf960871">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orged49027">2.5.1. Compute</a></li>
|
||||
<li><a href="#org879d6a4">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org0c0c83f">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgac48b75">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e7c335">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgf05bee9">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org730fd14">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org7b683ea">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org235c741">2.7. Test</a></li>
|
||||
<li><a href="#org172331a">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76b4413" class="outline-2">
|
||||
<h2 id="org76b4413"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd0bb768" class="outline-2">
|
||||
<h2 id="orgd0bb768"><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-orgc1cb681" class="outline-3">
|
||||
<h3 id="orgc1cb681"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org86131f3" class="outline-3">
|
||||
<h3 id="org86131f3"><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-org89d4199" class="outline-3">
|
||||
<h3 id="org89d4199"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org44a22d5" class="outline-3">
|
||||
<h3 id="org44a22d5"><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-org986b2f8" class="outline-3">
|
||||
<h3 id="org986b2f8"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org335ac0a" class="outline-3">
|
||||
<h3 id="org335ac0a"><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-org15d3e7a" class="outline-3">
|
||||
<h3 id="org15d3e7a"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org7ebbafa" class="outline-3">
|
||||
<h3 id="org7ebbafa"><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-orga6576f5" class="outline-4">
|
||||
<h4 id="orga6576f5"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgf37ce06" class="outline-4">
|
||||
<h4 id="orgf37ce06"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fd6e00" class="outline-3">
|
||||
<h3 id="org6fd6e00"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgbf2ab29" class="outline-3">
|
||||
<h3 id="orgbf2ab29"><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-org63d3a41" class="outline-4">
|
||||
<h4 id="org63d3a41"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org29e052d" class="outline-4">
|
||||
<h4 id="org29e052d"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7369c8b" class="outline-2">
|
||||
<h2 id="org7369c8b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8b5114b" class="outline-2">
|
||||
<h2 id="org8b5114b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgca2351d" class="outline-3">
|
||||
<h3 id="orgca2351d"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgd9656e6" class="outline-3">
|
||||
<h3 id="orgd9656e6"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org8fbad9b" class="outline-3">
|
||||
<h3 id="org8fbad9b"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org5848c9f" class="outline-3">
|
||||
<h3 id="org5848c9f"><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-orge1ad611" class="outline-4">
|
||||
<h4 id="orge1ad611"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcea4c35" class="outline-4">
|
||||
<h4 id="orgcea4c35"><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-org3475c59" class="outline-4">
|
||||
<h4 id="org3475c59"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgac6a4fa" class="outline-4">
|
||||
<h4 id="orgac6a4fa"><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-org8e6d30c" class="outline-4">
|
||||
<h4 id="org8e6d30c"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orge40bb83" class="outline-4">
|
||||
<h4 id="orge40bb83"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org48ff8fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7afcf61" 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-org9520ac6" class="outline-4">
|
||||
<h4 id="org9520ac6"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org2513c7f" class="outline-4">
|
||||
<h4 id="org2513c7f"><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-org2e4fd0e" class="outline-5">
|
||||
<h5 id="org2e4fd0e"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org09aedee" class="outline-5">
|
||||
<h5 id="org09aedee"><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-orgdd84bb9" class="outline-5">
|
||||
<h5 id="orgdd84bb9"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orgc507dae" class="outline-5">
|
||||
<h5 id="orgc507dae"><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-orgd3a950c" class="outline-3">
|
||||
<h3 id="orgd3a950c"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org1bdb340" class="outline-3">
|
||||
<h3 id="org1bdb340"><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-org8188c4a" class="outline-4">
|
||||
<h4 id="org8188c4a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgda6882e" class="outline-4">
|
||||
<h4 id="orgda6882e"><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-org6d56fa2" class="outline-4">
|
||||
<h4 id="org6d56fa2"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org9c99b3c" class="outline-4">
|
||||
<h4 id="org9c99b3c"><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-org7549e24" class="outline-4">
|
||||
<h4 id="org7549e24"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgcf7d2b9" class="outline-4">
|
||||
<h4 id="orgcf7d2b9"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org857d335" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org63e20ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1478,14 +1478,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a0a963" class="outline-3">
|
||||
<h3 id="org4a0a963"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org63ed295" class="outline-3">
|
||||
<h3 id="org63ed295"><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-orgaa4192a" class="outline-4">
|
||||
<h4 id="orgaa4192a"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org0c60d93" class="outline-4">
|
||||
<h4 id="org0c60d93"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org2c06d39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org384c284" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1724,8 +1724,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce54187" class="outline-4">
|
||||
<h4 id="orgce54187"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6d11e81" class="outline-4">
|
||||
<h4 id="org6d11e81"><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
|
||||
@ -1863,14 +1863,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0c937d" class="outline-3">
|
||||
<h3 id="orgc0c937d"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgf960871" class="outline-3">
|
||||
<h3 id="orgf960871"><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-orged49027" class="outline-4">
|
||||
<h4 id="orged49027"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org0c0c83f" class="outline-4">
|
||||
<h4 id="org0c0c83f"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org6cf1a83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga04bb6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2166,8 +2166,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org879d6a4" class="outline-4">
|
||||
<h4 id="org879d6a4"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgac48b75" class="outline-4">
|
||||
<h4 id="orgac48b75"><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
|
||||
@ -2366,8 +2366,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e7c335" class="outline-3">
|
||||
<h3 id="org5e7c335"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgf05bee9" class="outline-3">
|
||||
<h3 id="orgf05bee9"><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
|
||||
@ -2384,19 +2384,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org730fd14" class="outline-4">
|
||||
<h4 id="org730fd14"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org7b683ea" class="outline-4">
|
||||
<h4 id="org7b683ea"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org235c741" class="outline-3">
|
||||
<h3 id="org235c741"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org172331a" class="outline-3">
|
||||
<h3 id="org172331a"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:02</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>
|
||||
<!-- 2024-02-14 Wed 10:26 -->
|
||||
<!-- 2024-02-20 Tue 23:01 -->
|
||||
<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="#org1f82a75">1. Context</a>
|
||||
<li><a href="#orgac4b647">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb81911a">1.1. Data structure</a></li>
|
||||
<li><a href="#org018f88e">1.2. Access functions</a></li>
|
||||
<li><a href="#org3755078">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org814ecff">1.4. Test</a></li>
|
||||
<li><a href="#org30e076d">1.1. Data structure</a></li>
|
||||
<li><a href="#org13bfe72">1.2. Access functions</a></li>
|
||||
<li><a href="#org61510fc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org501d5ca">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e1e7f8">2. Computation</a>
|
||||
<li><a href="#org904c8da">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf8a403">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org5faeddc">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa5155b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbf32277">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6c05cf1">2.1.3. Test</a></li>
|
||||
<li><a href="#org9af7e8d">2.1.1. Get</a></li>
|
||||
<li><a href="#org8dc6ee4">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga486d1b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd186550">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org2d67ba2">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org9f3d53a">2.2.1. Get</a></li>
|
||||
<li><a href="#org4a76f78">2.2.2. Compute</a></li>
|
||||
<li><a href="#org88055ae">2.2.3. Test</a></li>
|
||||
<li><a href="#org9604631">2.2.1. Get</a></li>
|
||||
<li><a href="#org4a1a60e">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0680bab">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-org1f82a75" class="outline-2">
|
||||
<h2 id="org1f82a75"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgac4b647" class="outline-2">
|
||||
<h2 id="orgac4b647"><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-orgb81911a" class="outline-3">
|
||||
<h3 id="orgb81911a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org30e076d" class="outline-3">
|
||||
<h3 id="org30e076d"><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-org018f88e" class="outline-3">
|
||||
<h3 id="org018f88e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org13bfe72" class="outline-3">
|
||||
<h3 id="org13bfe72"><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-org3755078" class="outline-3">
|
||||
<h3 id="org3755078"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org61510fc" class="outline-3">
|
||||
<h3 id="org61510fc"><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-org814ecff" class="outline-3">
|
||||
<h3 id="org814ecff"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org501d5ca" class="outline-3">
|
||||
<h3 id="org501d5ca"><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-org2e1e7f8" class="outline-2">
|
||||
<h2 id="org2e1e7f8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org904c8da" class="outline-2">
|
||||
<h2 id="org904c8da"><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-orgbf8a403" class="outline-3">
|
||||
<h3 id="orgbf8a403"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org5faeddc" class="outline-3">
|
||||
<h3 id="org5faeddc"><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-orgfa5155b" class="outline-4">
|
||||
<h4 id="orgfa5155b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9af7e8d" class="outline-4">
|
||||
<h4 id="org9af7e8d"><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-orgbf32277" class="outline-4">
|
||||
<h4 id="orgbf32277"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8dc6ee4" class="outline-4">
|
||||
<h4 id="org8dc6ee4"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org269037d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab00197" 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-org6c05cf1" class="outline-4">
|
||||
<h4 id="org6c05cf1"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orga486d1b" class="outline-4">
|
||||
<h4 id="orga486d1b"><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-orgd186550" class="outline-3">
|
||||
<h3 id="orgd186550"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org2d67ba2" class="outline-3">
|
||||
<h3 id="org2d67ba2"><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-org9f3d53a" class="outline-4">
|
||||
<h4 id="org9f3d53a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9604631" class="outline-4">
|
||||
<h4 id="org9604631"><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-org4a76f78" class="outline-4">
|
||||
<h4 id="org4a76f78"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4a1a60e" class="outline-4">
|
||||
<h4 id="org4a1a60e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org0ffb562" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga4dca52" 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-org88055ae" class="outline-4">
|
||||
<h4 id="org88055ae"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0680bab" class="outline-4">
|
||||
<h4 id="org0680bab"><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: 2024-02-14 Wed 10:26</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:02 -->
|
||||
<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="#org3285991">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgc19fe89">2. Precision</a></li>
|
||||
<li><a href="#org7017b9c">3. Range</a></li>
|
||||
<li><a href="#org6543e1d">4. Helper functions</a>
|
||||
<li><a href="#orgff46caf">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2648ab0">2. Precision</a></li>
|
||||
<li><a href="#org62dac1c">3. Range</a></li>
|
||||
<li><a href="#orgf026240">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgce21fbe">4.1. Epsilon</a></li>
|
||||
<li><a href="#org3603cb5">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#orgc45c1b2">4.1. Epsilon</a></li>
|
||||
<li><a href="#org7c3ce22">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1401528">5. Approximate functions</a>
|
||||
<li><a href="#orgadd4ac3">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb937c0d">5.1. Exponential</a></li>
|
||||
<li><a href="#org7572f8c">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-org3285991" class="outline-2">
|
||||
<h2 id="org3285991"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgff46caf" class="outline-2">
|
||||
<h2 id="orgff46caf"><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="org6ff05e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8782235" 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-orgc19fe89" class="outline-2">
|
||||
<h2 id="orgc19fe89"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org2648ab0" class="outline-2">
|
||||
<h2 id="org2648ab0"><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-org7017b9c" class="outline-2">
|
||||
<h2 id="org7017b9c"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org62dac1c" class="outline-2">
|
||||
<h2 id="org62dac1c"><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-org6543e1d" class="outline-2">
|
||||
<h2 id="org6543e1d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf026240" class="outline-2">
|
||||
<h2 id="orgf026240"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgce21fbe" class="outline-3">
|
||||
<h3 id="orgce21fbe"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-orgc45c1b2" class="outline-3">
|
||||
<h3 id="orgc45c1b2"><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-org3603cb5" class="outline-3">
|
||||
<h3 id="org3603cb5"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org7c3ce22" class="outline-3">
|
||||
<h3 id="org7c3ce22"><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-org1401528" class="outline-2">
|
||||
<h2 id="org1401528"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgadd4ac3" class="outline-2">
|
||||
<h2 id="orgadd4ac3"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgb937c0d" class="outline-3">
|
||||
<h3 id="orgb937c0d"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org7572f8c" class="outline-3">
|
||||
<h3 id="org7572f8c"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:02</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>
|
||||
<!-- 2024-02-14 Wed 10:26 -->
|
||||
<!-- 2024-02-20 Tue 23:01 -->
|
||||
<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="#orgb8cbe08">1. Context</a>
|
||||
<li><a href="#org1bb85c4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4d06de9">1.1. Data structure</a></li>
|
||||
<li><a href="#orga51a1eb">1.2. Access functions</a>
|
||||
<li><a href="#org2228774">1.1. Data structure</a></li>
|
||||
<li><a href="#org9663a3b">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge3885a5">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org1f978eb">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orga51893d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org034e67e">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e036f0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbf31020">1.4. Test</a></li>
|
||||
<li><a href="#orgca8c5da">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga1bda05">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8cbe08" class="outline-2">
|
||||
<h2 id="orgb8cbe08"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1bb85c4" class="outline-2">
|
||||
<h2 id="org1bb85c4"><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-org4d06de9" class="outline-3">
|
||||
<h3 id="org4d06de9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2228774" class="outline-3">
|
||||
<h3 id="org2228774"><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-orga51a1eb" class="outline-3">
|
||||
<h3 id="orga51a1eb"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9663a3b" class="outline-3">
|
||||
<h3 id="org9663a3b"><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-orge3885a5" class="outline-4">
|
||||
<h4 id="orge3885a5"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orga51893d" class="outline-4">
|
||||
<h4 id="orga51893d"><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-org1f978eb" class="outline-4">
|
||||
<h4 id="org1f978eb"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org034e67e" class="outline-4">
|
||||
<h4 id="org034e67e"><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-org5e036f0" class="outline-3">
|
||||
<h3 id="org5e036f0"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgca8c5da" class="outline-3">
|
||||
<h3 id="orgca8c5da"><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-orgbf31020" class="outline-3">
|
||||
<h3 id="orgbf31020"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga1bda05" class="outline-3">
|
||||
<h3 id="orga1bda05"><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: 2024-02-14 Wed 10:26</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:02 -->
|
||||
<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="#org6827d52">1. Headers</a></li>
|
||||
<li><a href="#org6bb24c9">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org56159f3">1. Headers</a></li>
|
||||
<li><a href="#org9f6bba7">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org2ecd6b6">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org0e0df82">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org303218b">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org68e9766">2.1.2. API</a></li>
|
||||
<li><a href="#org002234a">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org5d7f997">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org767181f">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org73ca047">2.1.2. API</a></li>
|
||||
<li><a href="#orgfe7af75">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf4b0c97">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org07497ff">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgd9eab47">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb0f2b7b">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2f8ce65">2.1.6. C sources</a></li>
|
||||
<li><a href="#org2b0294f">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6660740">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgc3dadd2">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgc50eac3">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org08c6d67">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgf59fb92">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4ba30fa">2.1.8. Performance</a></li>
|
||||
<li><a href="#org2040b82">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org54a1636">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org0611086">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org78f9abb">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org6ae1d42">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9b7f7b8">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgb1ce556">3.1.2. API</a></li>
|
||||
<li><a href="#orgab4ad18">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orged90f8c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org88fb0ae">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org7782bc3">3.1.2. API</a></li>
|
||||
<li><a href="#org4f94465">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf5bcf84">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4824cd">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgdd4e28c">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd7ee4f1">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdfa08d0">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgbe2f860">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org111a7a0">3.1.8. Performance</a></li>
|
||||
<li><a href="#org701671e">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org856b085">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgf08250e">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org885dd76">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0e0f5a">4. Woodbury 2x2</a>
|
||||
<li><a href="#org6c4eb5f">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgde03dba">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgaa34751">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1c4bbc9">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org5b61fef">4.1.2. API</a></li>
|
||||
<li><a href="#orgd4a2e9a">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org9da0a43">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org9a37bdd">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org0d612bf">4.1.2. API</a></li>
|
||||
<li><a href="#orge2dada5">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org34164d8">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org119fd62">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgc5ae151">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d54d49">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgff59c2e">4.1.6. C sources</a></li>
|
||||
<li><a href="#orge6efb5b">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7d45744">4.1.8. Performance</a></li>
|
||||
<li><a href="#org48d947d">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgf217e2d">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org89a1501">4.1.6. C sources</a></li>
|
||||
<li><a href="#org72417c2">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgad17ced">4.1.8. Performance</a></li>
|
||||
<li><a href="#org0b2e55d">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e869f9">5. Woodbury 3x3</a>
|
||||
<li><a href="#orge58db22">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgf15f8ff">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgf1b0848">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf88709c">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc4dc735">5.1.2. API</a></li>
|
||||
<li><a href="#org0d3d0cb">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgccbe18b">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org1598928">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org6867af8">5.1.2. API</a></li>
|
||||
<li><a href="#org8a53eec">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org36d0edd">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org88000b3">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org50ada90">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7bd5061">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgcd4f05c">5.1.6. C sources</a></li>
|
||||
<li><a href="#org5374cd3">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgad0de50">5.1.8. Performance</a></li>
|
||||
<li><a href="#org8e66c0d">5.1.9. Tests</a></li>
|
||||
<li><a href="#org02c4d19">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org534a126">5.1.6. C sources</a></li>
|
||||
<li><a href="#org92b52f2">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3b6bbfc">5.1.8. Performance</a></li>
|
||||
<li><a href="#org9e137ff">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org748c354">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org676eac1">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7de1c0">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgd191ca1">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org21360bb">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org0fa6478">6.1.2. API</a></li>
|
||||
<li><a href="#org7a238fc">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgcaa2027">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org098cab6">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbb1d017">6.1.2. API</a></li>
|
||||
<li><a href="#org9faf2f3">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org0ce3759">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge779dfa">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org8f72492">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34f6f7c">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org36bab2b">6.1.6. C source</a></li>
|
||||
<li><a href="#org16047dd">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org03d506b">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org2b4b288">6.1.9. Test</a></li>
|
||||
<li><a href="#org17eb745">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org955be78">6.1.6. C source</a></li>
|
||||
<li><a href="#org81e8e8d">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga46118e">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgfaa24b2">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd556e94">7. End of files</a></li>
|
||||
<li><a href="#org68aba12">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6827d52" class="outline-2">
|
||||
<h2 id="org6827d52"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org56159f3" class="outline-2">
|
||||
<h2 id="org56159f3"><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-org6bb24c9" class="outline-2">
|
||||
<h2 id="org6bb24c9"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org9f6bba7" class="outline-2">
|
||||
<h2 id="org9f6bba7"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2ecd6b6" class="outline-3">
|
||||
<h3 id="org2ecd6b6"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org0e0df82" class="outline-3">
|
||||
<h3 id="org0e0df82"><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-org303218b" class="outline-4">
|
||||
<h4 id="org303218b"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org767181f" class="outline-4">
|
||||
<h4 id="org767181f"><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-org68e9766" class="outline-4">
|
||||
<h4 id="org68e9766"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org73ca047" class="outline-4">
|
||||
<h4 id="org73ca047"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf009273" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb266691" 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-org002234a" class="outline-4">
|
||||
<h4 id="org002234a"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgfe7af75" class="outline-4">
|
||||
<h4 id="orgfe7af75"><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-org5d7f997" class="outline-4">
|
||||
<h4 id="org5d7f997"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf4b0c97" class="outline-4">
|
||||
<h4 id="orgf4b0c97"><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-org07497ff" class="outline-5">
|
||||
<h5 id="org07497ff"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd9eab47" class="outline-5">
|
||||
<h5 id="orgd9eab47"><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-orgb0f2b7b" class="outline-4">
|
||||
<h4 id="orgb0f2b7b"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc50eac3" class="outline-4">
|
||||
<h4 id="orgc50eac3"><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-org2f8ce65" class="outline-4">
|
||||
<h4 id="org2f8ce65"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org08c6d67" class="outline-4">
|
||||
<h4 id="org08c6d67"><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="orgcf029b8"><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="org5082546"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgac5658e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org2cf7f44"><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="orgff055c2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgdbd54e2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b0294f" class="outline-4">
|
||||
<h4 id="org2b0294f"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgf59fb92" class="outline-4">
|
||||
<h4 id="orgf59fb92"><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-org6660740" class="outline-4">
|
||||
<h4 id="org6660740"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org4ba30fa" class="outline-4">
|
||||
<h4 id="org4ba30fa"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc3dadd2" class="outline-4">
|
||||
<h4 id="orgc3dadd2"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org2040b82" class="outline-4">
|
||||
<h4 id="org2040b82"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org54a1636" class="outline-2">
|
||||
<h2 id="org54a1636"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org0611086" class="outline-2">
|
||||
<h2 id="org0611086"><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-org78f9abb" class="outline-3">
|
||||
<h3 id="org78f9abb"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org6ae1d42" class="outline-3">
|
||||
<h3 id="org6ae1d42"><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-org9b7f7b8" class="outline-4">
|
||||
<h4 id="org9b7f7b8"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org88fb0ae" class="outline-4">
|
||||
<h4 id="org88fb0ae"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1ce556" class="outline-4">
|
||||
<h4 id="orgb1ce556"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org7782bc3" class="outline-4">
|
||||
<h4 id="org7782bc3"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org2401642" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93a42fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab4ad18" class="outline-4">
|
||||
<h4 id="orgab4ad18"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org4f94465" class="outline-4">
|
||||
<h4 id="org4f94465"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged90f8c" class="outline-4">
|
||||
<h4 id="orged90f8c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf5bcf84" class="outline-4">
|
||||
<h4 id="orgf5bcf84"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4824cd" class="outline-5">
|
||||
<h5 id="orgc4824cd"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgdd4e28c" class="outline-5">
|
||||
<h5 id="orgdd4e28c"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7ee4f1" class="outline-4">
|
||||
<h4 id="orgd7ee4f1"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org701671e" class="outline-4">
|
||||
<h4 id="org701671e"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfa08d0" class="outline-4">
|
||||
<h4 id="orgdfa08d0"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org856b085" class="outline-4">
|
||||
<h4 id="org856b085"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgaaf52a3"><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="orgac83581"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orga016c3d"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org7d0b48d"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgb830ca2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orge8b91d9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe2f860" class="outline-4">
|
||||
<h4 id="orgbe2f860"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgf08250e" class="outline-4">
|
||||
<h4 id="orgf08250e"><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-org111a7a0" class="outline-4">
|
||||
<h4 id="org111a7a0"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org885dd76" class="outline-4">
|
||||
<h4 id="org885dd76"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc0e0f5a" class="outline-2">
|
||||
<h2 id="orgc0e0f5a"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org6c4eb5f" class="outline-2">
|
||||
<h2 id="org6c4eb5f"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgde03dba" class="outline-3">
|
||||
<h3 id="orgde03dba"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgaa34751" class="outline-3">
|
||||
<h3 id="orgaa34751"><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-org1c4bbc9" class="outline-4">
|
||||
<h4 id="org1c4bbc9"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org9a37bdd" class="outline-4">
|
||||
<h4 id="org9a37bdd"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b61fef" class="outline-4">
|
||||
<h4 id="org5b61fef"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org0d612bf" class="outline-4">
|
||||
<h4 id="org0d612bf"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgbe4e01a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge63d897" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4a2e9a" class="outline-4">
|
||||
<h4 id="orgd4a2e9a"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orge2dada5" class="outline-4">
|
||||
<h4 id="orge2dada5"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9da0a43" class="outline-4">
|
||||
<h4 id="org9da0a43"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org34164d8" class="outline-4">
|
||||
<h4 id="org34164d8"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org119fd62" class="outline-5">
|
||||
<h5 id="org119fd62"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgc5ae151" class="outline-5">
|
||||
<h5 id="orgc5ae151"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d54d49" class="outline-4">
|
||||
<h4 id="org8d54d49"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf217e2d" class="outline-4">
|
||||
<h4 id="orgf217e2d"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff59c2e" class="outline-4">
|
||||
<h4 id="orgff59c2e"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org89a1501" class="outline-4">
|
||||
<h4 id="org89a1501"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge266c70"><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="orgb559976"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6efb5b" class="outline-4">
|
||||
<h4 id="orge6efb5b"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org72417c2" class="outline-4">
|
||||
<h4 id="org72417c2"><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-org7d45744" class="outline-4">
|
||||
<h4 id="org7d45744"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgad17ced" class="outline-4">
|
||||
<h4 id="orgad17ced"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48d947d" class="outline-4">
|
||||
<h4 id="org48d947d"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org0b2e55d" class="outline-4">
|
||||
<h4 id="org0b2e55d"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6e869f9" class="outline-2">
|
||||
<h2 id="org6e869f9"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orge58db22" class="outline-2">
|
||||
<h2 id="orge58db22"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgf15f8ff" class="outline-3">
|
||||
<h3 id="orgf15f8ff"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgf1b0848" class="outline-3">
|
||||
<h3 id="orgf1b0848"><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-orgf88709c" class="outline-4">
|
||||
<h4 id="orgf88709c"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org1598928" class="outline-4">
|
||||
<h4 id="org1598928"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4dc735" class="outline-4">
|
||||
<h4 id="orgc4dc735"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org6867af8" class="outline-4">
|
||||
<h4 id="org6867af8"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgc242fbc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgddf3f34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d3d0cb" class="outline-4">
|
||||
<h4 id="org0d3d0cb"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org8a53eec" class="outline-4">
|
||||
<h4 id="org8a53eec"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccbe18b" class="outline-4">
|
||||
<h4 id="orgccbe18b"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org36d0edd" class="outline-4">
|
||||
<h4 id="org36d0edd"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88000b3" class="outline-5">
|
||||
<h5 id="org88000b3"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org50ada90" class="outline-5">
|
||||
<h5 id="org50ada90"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bd5061" class="outline-4">
|
||||
<h4 id="org7bd5061"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org02c4d19" class="outline-4">
|
||||
<h4 id="org02c4d19"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd4f05c" class="outline-4">
|
||||
<h4 id="orgcd4f05c"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org534a126" class="outline-4">
|
||||
<h4 id="org534a126"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org47e5684"><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="org2e5379f"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5374cd3" class="outline-4">
|
||||
<h4 id="org5374cd3"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org92b52f2" class="outline-4">
|
||||
<h4 id="org92b52f2"><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-orgad0de50" class="outline-4">
|
||||
<h4 id="orgad0de50"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3b6bbfc" class="outline-4">
|
||||
<h4 id="org3b6bbfc"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e66c0d" class="outline-4">
|
||||
<h4 id="org8e66c0d"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org9e137ff" class="outline-4">
|
||||
<h4 id="org9e137ff"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org748c354" class="outline-2">
|
||||
<h2 id="org748c354"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org676eac1" class="outline-2">
|
||||
<h2 id="org676eac1"><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-orgf7de1c0" class="outline-3">
|
||||
<h3 id="orgf7de1c0"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgd191ca1" class="outline-3">
|
||||
<h3 id="orgd191ca1"><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-org21360bb" class="outline-4">
|
||||
<h4 id="org21360bb"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org098cab6" class="outline-4">
|
||||
<h4 id="org098cab6"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fa6478" class="outline-4">
|
||||
<h4 id="org0fa6478"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgbb1d017" class="outline-4">
|
||||
<h4 id="orgbb1d017"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org2c59c0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga30826c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a238fc" class="outline-4">
|
||||
<h4 id="org7a238fc"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org9faf2f3" class="outline-4">
|
||||
<h4 id="org9faf2f3"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaa2027" class="outline-4">
|
||||
<h4 id="orgcaa2027"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org0ce3759" class="outline-4">
|
||||
<h4 id="org0ce3759"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge779dfa" class="outline-5">
|
||||
<h5 id="orge779dfa"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org8f72492" class="outline-5">
|
||||
<h5 id="org8f72492"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34f6f7c" class="outline-4">
|
||||
<h4 id="org34f6f7c"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org17eb745" class="outline-4">
|
||||
<h4 id="org17eb745"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36bab2b" class="outline-4">
|
||||
<h4 id="org36bab2b"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org955be78" class="outline-4">
|
||||
<h4 id="org955be78"><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="orge6b61d6"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orged6f3c6"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16047dd" class="outline-4">
|
||||
<h4 id="org16047dd"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org81e8e8d" class="outline-4">
|
||||
<h4 id="org81e8e8d"><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-org03d506b" class="outline-4">
|
||||
<h4 id="org03d506b"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orga46118e" class="outline-4">
|
||||
<h4 id="orga46118e"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b4b288" class="outline-4">
|
||||
<h4 id="org2b4b288"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgfaa24b2" class="outline-4">
|
||||
<h4 id="orgfaa24b2"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgd556e94" class="outline-2">
|
||||
<h2 id="orgd556e94"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org68aba12" class="outline-2">
|
||||
<h2 id="org68aba12"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:02</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:02 -->
|
||||
<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="#org21399a7">1. CHBrClF</a>
|
||||
<li><a href="#org5d81a19">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org9b1b6a2">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf3ed929">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf5ce433">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org49bd19d">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org4a50203">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6a60f27">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org46d7d2c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org52dcc1c">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61f9d82">2. N2</a>
|
||||
<li><a href="#orgccaf506">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org529a9c0">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5cfe8b1">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org759b972">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org6fbe97e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd0c1bea">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5443c90">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21399a7" class="outline-2">
|
||||
<h2 id="org21399a7"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org5d81a19" class="outline-2">
|
||||
<h2 id="org5d81a19"><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-org9b1b6a2" class="outline-3">
|
||||
<h3 id="org9b1b6a2"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org4a50203" class="outline-3">
|
||||
<h3 id="org4a50203"><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-orgf3ed929" class="outline-3">
|
||||
<h3 id="orgf3ed929"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org6a60f27" class="outline-3">
|
||||
<h3 id="org6a60f27"><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-orgf5ce433" class="outline-3">
|
||||
<h3 id="orgf5ce433"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org46d7d2c" class="outline-3">
|
||||
<h3 id="org46d7d2c"><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-org49bd19d" class="outline-3">
|
||||
<h3 id="org49bd19d"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org52dcc1c" class="outline-3">
|
||||
<h3 id="org52dcc1c"><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-org61f9d82" class="outline-2">
|
||||
<h2 id="org61f9d82"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgccaf506" class="outline-2">
|
||||
<h2 id="orgccaf506"><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-org529a9c0" class="outline-3">
|
||||
<h3 id="org529a9c0"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org6fbe97e" class="outline-3">
|
||||
<h3 id="org6fbe97e"><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-org5cfe8b1" class="outline-3">
|
||||
<h3 id="org5cfe8b1"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd0c1bea" class="outline-3">
|
||||
<h3 id="orgd0c1bea"><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-org759b972" class="outline-3">
|
||||
<h3 id="org759b972"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org5443c90" class="outline-3">
|
||||
<h3 id="org5443c90"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:02</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:01 -->
|
||||
<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="#orgf2b5882">1. Local functions</a>
|
||||
<li><a href="#orgffea074">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org20788b6">1.1. Open file</a></li>
|
||||
<li><a href="#org3bb1e9b">1.2. Electron</a></li>
|
||||
<li><a href="#org03ef42a">1.3. Nucleus</a>
|
||||
<li><a href="#orgfe14916">1.1. Open file</a></li>
|
||||
<li><a href="#org0d4ed48">1.2. Electron</a></li>
|
||||
<li><a href="#orgfe37f8e">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org1056d6d">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org8d1a436">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org79c5706">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org65968c3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org3c1ae43">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org75932cf">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8f1c59">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orge9e8eb0">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org17b2975">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9e272c9">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgf5b69a4">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org90e2e38">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org7337306">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org2b47fa4">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgc0acdd2">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org3faa670">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org67fd3d8">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgefc3256">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb181881">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgbb51bef">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org7f6574f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org6f8227f">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org25ff08a">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9310fc5">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9978d07">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgdd34a5c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgb645cc8">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org058b60f">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf103a1a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgbd69e74">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgfddf215">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgd35e4d1">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org6055295">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org2871688">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org46578ff">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org3ada2e0">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa81f08">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org765c2a2">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org07b74bc">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org864f7c2">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org2ccc36b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org304f793">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d9fa93">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org07dbba0">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf842d6e">2. Read everything</a></li>
|
||||
<li><a href="#org432ef61">3. Test</a>
|
||||
<li><a href="#org9044730">2. Read everything</a></li>
|
||||
<li><a href="#org80bebd2">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org60b0c77">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org9b5b3ca">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org58fc557">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7af0667">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgeebe2a3">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org79146c5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org34cfce2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org89e57b2">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-orgf2b5882" class="outline-2">
|
||||
<h2 id="orgf2b5882"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgffea074" class="outline-2">
|
||||
<h2 id="orgffea074"><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-org20788b6" class="outline-3">
|
||||
<h3 id="org20788b6"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgfe14916" class="outline-3">
|
||||
<h3 id="orgfe14916"><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-org3bb1e9b" class="outline-3">
|
||||
<h3 id="org3bb1e9b"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org0d4ed48" class="outline-3">
|
||||
<h3 id="org0d4ed48"><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-org03ef42a" class="outline-3">
|
||||
<h3 id="org03ef42a"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgfe37f8e" class="outline-3">
|
||||
<h3 id="orgfe37f8e"><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-org1056d6d" class="outline-4">
|
||||
<h4 id="org1056d6d"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org65968c3" class="outline-4">
|
||||
<h4 id="org65968c3"><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-org8d1a436" class="outline-4">
|
||||
<h4 id="org8d1a436"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org3c1ae43" class="outline-4">
|
||||
<h4 id="org3c1ae43"><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-org79c5706" class="outline-4">
|
||||
<h4 id="org79c5706"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org75932cf" class="outline-4">
|
||||
<h4 id="org75932cf"><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-orge8f1c59" class="outline-3">
|
||||
<h3 id="orge8f1c59"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orge9e8eb0" class="outline-3">
|
||||
<h3 id="orge9e8eb0"><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-org17b2975" class="outline-4">
|
||||
<h4 id="org17b2975"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org25ff08a" class="outline-4">
|
||||
<h4 id="org25ff08a"><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-org9e272c9" class="outline-4">
|
||||
<h4 id="org9e272c9"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org9310fc5" class="outline-4">
|
||||
<h4 id="org9310fc5"><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-orgf5b69a4" class="outline-4">
|
||||
<h4 id="orgf5b69a4"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org9978d07" class="outline-4">
|
||||
<h4 id="org9978d07"><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-org90e2e38" class="outline-4">
|
||||
<h4 id="org90e2e38"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgdd34a5c" class="outline-4">
|
||||
<h4 id="orgdd34a5c"><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-org7337306" class="outline-4">
|
||||
<h4 id="org7337306"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgb645cc8" class="outline-4">
|
||||
<h4 id="orgb645cc8"><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-org2b47fa4" class="outline-4">
|
||||
<h4 id="org2b47fa4"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org058b60f" class="outline-4">
|
||||
<h4 id="org058b60f"><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-orgc0acdd2" class="outline-4">
|
||||
<h4 id="orgc0acdd2"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgf103a1a" class="outline-4">
|
||||
<h4 id="orgf103a1a"><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-org3faa670" class="outline-4">
|
||||
<h4 id="org3faa670"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgbd69e74" class="outline-4">
|
||||
<h4 id="orgbd69e74"><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-org67fd3d8" class="outline-4">
|
||||
<h4 id="org67fd3d8"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgfddf215" class="outline-4">
|
||||
<h4 id="orgfddf215"><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-orgefc3256" class="outline-4">
|
||||
<h4 id="orgefc3256"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgd35e4d1" class="outline-4">
|
||||
<h4 id="orgd35e4d1"><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-orgb181881" class="outline-4">
|
||||
<h4 id="orgb181881"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org6055295" class="outline-4">
|
||||
<h4 id="org6055295"><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-orgbb51bef" class="outline-4">
|
||||
<h4 id="orgbb51bef"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org2871688" class="outline-4">
|
||||
<h4 id="org2871688"><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-org7f6574f" class="outline-4">
|
||||
<h4 id="org7f6574f"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org46578ff" class="outline-4">
|
||||
<h4 id="org46578ff"><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-org6f8227f" class="outline-4">
|
||||
<h4 id="org6f8227f"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org3ada2e0" class="outline-4">
|
||||
<h4 id="org3ada2e0"><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-orgaa81f08" class="outline-3">
|
||||
<h3 id="orgaa81f08"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org765c2a2" class="outline-3">
|
||||
<h3 id="org765c2a2"><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-org07b74bc" class="outline-4">
|
||||
<h4 id="org07b74bc"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org2ccc36b" class="outline-4">
|
||||
<h4 id="org2ccc36b"><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-org864f7c2" class="outline-4">
|
||||
<h4 id="org864f7c2"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org304f793" class="outline-4">
|
||||
<h4 id="org304f793"><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-org8d9fa93" class="outline-3">
|
||||
<h3 id="org8d9fa93"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org07dbba0" class="outline-3">
|
||||
<h3 id="org07dbba0"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf842d6e" class="outline-2">
|
||||
<h2 id="orgf842d6e"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org9044730" class="outline-2">
|
||||
<h2 id="org9044730"><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-org432ef61" class="outline-2">
|
||||
<h2 id="org432ef61"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org80bebd2" class="outline-2">
|
||||
<h2 id="org80bebd2"><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-org60b0c77" class="outline-4">
|
||||
<h4 id="org60b0c77"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgeebe2a3" class="outline-4">
|
||||
<h4 id="orgeebe2a3"><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-org9b5b3ca" class="outline-4">
|
||||
<h4 id="org9b5b3ca"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org79146c5" class="outline-4">
|
||||
<h4 id="org79146c5"><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-org58fc557" class="outline-4">
|
||||
<h4 id="org58fc557"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org34cfce2" class="outline-4">
|
||||
<h4 id="org34cfce2"><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-org7af0667" class="outline-4">
|
||||
<h4 id="org7af0667"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org89e57b2" class="outline-4">
|
||||
<h4 id="org89e57b2"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:01</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>
|
||||
<!-- 2024-02-14 Wed 10:27 -->
|
||||
<!-- 2024-02-20 Tue 23:02 -->
|
||||
<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="#org037025d">1. Verificarlo probes</a>
|
||||
<li><a href="#orgeb00915">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org2bd8911">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8b70d05">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org78421d1">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org9191f71">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3262a0f">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org2d552e8">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgbb95cdc">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org2e380a7">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2c883a4">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgbbc2d13">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="#orgb2d00db">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org91b40e0">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org037025d" class="outline-2">
|
||||
<h2 id="org037025d"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgeb00915" class="outline-2">
|
||||
<h2 id="orgeb00915"><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-org2bd8911" class="outline-3">
|
||||
<h3 id="org2bd8911"><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-org2d552e8" class="outline-3">
|
||||
<h3 id="org2d552e8"><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-org8b70d05" class="outline-3">
|
||||
<h3 id="org8b70d05"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgbb95cdc" class="outline-3">
|
||||
<h3 id="orgbb95cdc"><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-org78421d1" class="outline-3">
|
||||
<h3 id="org78421d1"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org2e380a7" class="outline-3">
|
||||
<h3 id="org2e380a7"><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-org9191f71" class="outline-3">
|
||||
<h3 id="org9191f71"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org2c883a4" class="outline-3">
|
||||
<h3 id="org2c883a4"><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-org3262a0f" class="outline-3">
|
||||
<h3 id="org3262a0f"><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-orgbbc2d13" class="outline-3">
|
||||
<h3 id="orgbbc2d13"><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-orgb2d00db" class="outline-2">
|
||||
<h2 id="orgb2d00db"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org91b40e0" class="outline-2">
|
||||
<h2 id="org91b40e0"><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: 2024-02-14 Wed 10:27</p>
|
||||
<p class="date">Created: 2024-02-20 Tue 23:02</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