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<title>QMCkl source code documentation</title>
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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>
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<div id="postamble" class="status">
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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="author">Author: TREX CoE</p>
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<p class="date">Created: 2024-02-07 Wed 13:58</p>
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<p class="date">Created: 2024-02-07 Wed 16:05</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<head>
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<head>
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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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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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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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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#org0ec3387">1. Installing QMCkl</a>
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<li><a href="#orge7cb2b4">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#orgd1510c7">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org4671429">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org0131022">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#orgdc47505">1.2. Installing from the source repository (for developers)</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#org68eee87">2. Using QMCkl</a></li>
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<li><a href="#org5b817e3">2. Using QMCkl</a></li>
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<li><a href="#org1311cad">3. Developing in QMCkl</a>
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<li><a href="#org7a238be">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org3172d96">3.1. Literate programming</a></li>
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<li><a href="#org3e31dc5">3.1. Literate programming</a></li>
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<li><a href="#org6ce4b02">3.2. Source code editing</a></li>
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<li><a href="#org45f032c">3.2. Source code editing</a></li>
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<li><a href="#org38a9102">3.3. Choice of the programming language</a></li>
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<li><a href="#orgb0e00ce">3.3. Choice of the programming language</a></li>
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<li><a href="#orgabde1b0">3.4. Coding rules</a></li>
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<li><a href="#org369de01">3.4. Coding rules</a></li>
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<li><a href="#orgc620fcf">3.5. Design of the library</a></li>
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<li><a href="#orgc511499">3.5. Design of the library</a></li>
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<li><a href="#org88084ca">3.6. Naming conventions</a></li>
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<li><a href="#org8afba50">3.6. Naming conventions</a></li>
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<li><a href="#orgc0ab043">3.7. Application programming interface</a></li>
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<li><a href="#orgcae1fbc">3.7. Application programming interface</a></li>
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<li><a href="#org84cbc17">3.8. Global state</a></li>
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<li><a href="#orgcc37da5">3.8. Global state</a></li>
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<li><a href="#org9390a11">3.9. Headers</a></li>
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<li><a href="#org60f533e">3.9. Headers</a></li>
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<li><a href="#orgbec9a6b">3.10. Low-level functions</a></li>
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<li><a href="#org2e58b89">3.10. Low-level functions</a></li>
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<li><a href="#org7312da2">3.11. High-level functions</a></li>
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<li><a href="#org042e2cf">3.11. High-level functions</a></li>
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<li><a href="#orgc635c63">3.12. Numerical precision</a></li>
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<li><a href="#org5fc9223">3.12. Numerical precision</a></li>
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<li><a href="#org3621351">3.13. Algorithms</a></li>
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<li><a href="#org4d5b1c3">3.13. Algorithms</a></li>
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</ul>
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</ul>
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</li>
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</li>
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</ul>
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</ul>
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org0ec3387" class="outline-2">
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<div id="outline-container-orge7cb2b4" class="outline-2">
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<h2 id="org0ec3387"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="orge7cb2b4"><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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<div class="outline-text-2" id="text-1">
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<p>
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<p>
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The latest version fo QMCkl can be downloaded
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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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</p>
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</div>
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</div>
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<div id="outline-container-orgd1510c7" class="outline-3">
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<div id="outline-container-org4671429" class="outline-3">
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<h3 id="orgd1510c7"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="org4671429"><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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<div class="outline-text-3" id="text-1-1">
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<p>
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<p>
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QMCkl is built with GNU Autotools, so the usual
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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>
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</div>
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<div id="outline-container-org0131022" class="outline-3">
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<div id="outline-container-orgdc47505" class="outline-3">
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<h3 id="org0131022"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="orgdc47505"><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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<div class="outline-text-3" id="text-1-2">
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<p>
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<p>
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To compile from the source repository, additional dependencies are
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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>
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</div>
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<div id="outline-container-org68eee87" class="outline-2">
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<div id="outline-container-org5b817e3" class="outline-2">
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<h2 id="org68eee87"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="org5b817e3"><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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<div class="outline-text-2" id="text-2">
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<p>
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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The <code>qmckl.h</code> header file installed in the <code>${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>
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</div>
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<div id="outline-container-org1311cad" class="outline-2">
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<div id="outline-container-org7a238be" class="outline-2">
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<h2 id="org1311cad"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="org7a238be"><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 class="outline-text-2" id="text-3">
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</div>
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</div>
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<div id="outline-container-org3172d96" class="outline-3">
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<div id="outline-container-org3e31dc5" class="outline-3">
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<h3 id="org3172d96"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="org3e31dc5"><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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<div class="outline-text-3" id="text-3-1">
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<p>
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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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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>
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</div>
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<div id="outline-container-org6ce4b02" class="outline-3">
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<div id="outline-container-org45f032c" class="outline-3">
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<h3 id="org6ce4b02"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="org45f032c"><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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<div class="outline-text-3" id="text-3-2">
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<p>
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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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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>
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</div>
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<div id="outline-container-org38a9102" class="outline-3">
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<div id="outline-container-orgb0e00ce" class="outline-3">
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<h3 id="org38a9102"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<h3 id="orgb0e00ce"><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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<div class="outline-text-3" id="text-3-3">
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<p>
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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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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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</div>
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</div>
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<div id="outline-container-orgabde1b0" class="outline-3">
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<div id="outline-container-org369de01" class="outline-3">
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<h3 id="orgabde1b0"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="org369de01"><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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<div class="outline-text-3" id="text-3-4">
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<p>
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<p>
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The authors should follow the recommendations of the C99
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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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</div>
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<div id="outline-container-orgc620fcf" class="outline-3">
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<div id="outline-container-orgc511499" class="outline-3">
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<h3 id="orgc620fcf"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="orgc511499"><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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<div class="outline-text-3" id="text-3-5">
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<p>
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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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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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</div>
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</div>
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<div id="outline-container-org88084ca" class="outline-3">
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<div id="outline-container-org8afba50" class="outline-3">
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<h3 id="org88084ca"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="org8afba50"><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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<div class="outline-text-3" id="text-3-6">
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<p>
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<p>
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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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>
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<div id="outline-container-orgc0ab043" class="outline-3">
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<div id="outline-container-orgcae1fbc" class="outline-3">
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<h3 id="orgc0ab043"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="orgcae1fbc"><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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<div class="outline-text-3" id="text-3-7">
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<p>
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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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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>
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<div id="outline-container-org84cbc17" class="outline-3">
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<div id="outline-container-orgcc37da5" class="outline-3">
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<h3 id="org84cbc17"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="orgcc37da5"><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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<div class="outline-text-3" id="text-3-8">
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<p>
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<p>
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Global variables should be avoided in the library, because it is
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Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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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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of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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<code>qmckl_context_create</code> function. The <a id="orgd3817a5">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org727f8ec">=context=</a> contains the global
|
||||||
state of the library, and is used as the first argument of many
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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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QMCkl functions.
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</p>
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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 id="outline-container-org9390a11" class="outline-3">
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<div id="outline-container-org60f533e" class="outline-3">
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<h3 id="org9390a11"><span class="section-number-3">3.9</span> Headers</h3>
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<h3 id="org60f533e"><span class="section-number-3">3.9</span> Headers</h3>
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<div class="outline-text-3" id="text-3-9">
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<div class="outline-text-3" id="text-3-9">
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<p>
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<p>
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||||||
A single <code>qmckl.h</code> header to be distributed by the library
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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
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</div>
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</div>
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<div id="outline-container-orgbec9a6b" class="outline-3">
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<div id="outline-container-org2e58b89" class="outline-3">
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<h3 id="orgbec9a6b"><span class="section-number-3">3.10</span> Low-level functions</h3>
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<h3 id="org2e58b89"><span class="section-number-3">3.10</span> Low-level functions</h3>
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||||||
<div class="outline-text-3" id="text-3-10">
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<div class="outline-text-3" id="text-3-10">
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<p>
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<p>
|
||||||
Low-level functions are very simple functions which are leaves of
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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).
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<p>
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<p>
|
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These functions are <i>pure</i>, and unaware of the QMCkl
|
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||||
<a href="#orgd3817a5"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#org727f8ec"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||||
if they need temporary memory it should be provided in input.
|
if they need temporary memory it should be provided in input.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7312da2" class="outline-3">
|
<div id="outline-container-org042e2cf" class="outline-3">
|
||||||
<h3 id="org7312da2"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="org042e2cf"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-11">
|
<div class="outline-text-3" id="text-3-11">
|
||||||
<p>
|
<p>
|
||||||
High-level functions are at the top of the function call tree.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc635c63" class="outline-3">
|
<div id="outline-container-org5fc9223" class="outline-3">
|
||||||
<h3 id="orgc635c63"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="org5fc9223"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||||
<div class="outline-text-3" id="text-3-12">
|
<div class="outline-text-3" id="text-3-12">
|
||||||
<p>
|
<p>
|
||||||
The minimal number of bits of precision required for a function
|
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
|
functions. This input will be used to define the values of the
|
||||||
different thresholds that might be used to avoid computing
|
different thresholds that might be used to avoid computing
|
||||||
unnecessary noise. High-level functions will use the precision
|
unnecessary noise. High-level functions will use the precision
|
||||||
specified in the <a href="#orgd3817a5"><code>context</code></a> variable.
|
specified in the <a href="#org727f8ec"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -909,8 +909,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3621351" class="outline-3">
|
<div id="outline-container-org4d5b1c3" class="outline-3">
|
||||||
<h3 id="org3621351"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="org4d5b1c3"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||||
<div class="outline-text-3" id="text-3-13">
|
<div class="outline-text-3" id="text-3-13">
|
||||||
<p>
|
<p>
|
||||||
Reducing the scaling of an algorithm usually implies also reducing
|
Reducing the scaling of an algorithm usually implies also reducing
|
||||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:58</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
218
qmckl_ao.html
218
qmckl_ao.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:59 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Atomic Orbitals</title>
|
<title>Atomic Orbitals</title>
|
||||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf9a335b">1. Introduction</a></li>
|
<li><a href="#orga68da73">1. Introduction</a></li>
|
||||||
<li><a href="#orga480953">2. Context</a>
|
<li><a href="#org42d2e9e">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org85ace47">2.1. Constant data</a>
|
<li><a href="#org2e9bf03">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1d153b3">2.1.1. Initialization functions</a>
|
<li><a href="#org142283e">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3d3e40f">2.1.1.1. C interface</a></li>
|
<li><a href="#org6ca42d4">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#org46e5490">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#org8142d2c">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf2810ff">2.1.2. Access functions</a>
|
<li><a href="#orgcfc5585">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge8e4c46">2.1.2.1. C interface</a></li>
|
<li><a href="#orgd23cfb9">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#org877623b">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#orge60fa04">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org14633f4">2.2. Computed data</a>
|
<li><a href="#org7a4282a">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgce0bdca">2.2.1. After initialization</a></li>
|
<li><a href="#org92943c0">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#orgf68471f">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
<li><a href="#org0697eb7">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||||
<li><a href="#orgf908c1c">2.2.3. Access functions</a></li>
|
<li><a href="#org9883180">2.2.3. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6176f6b">3. Radial part</a>
|
<li><a href="#org96a71d5">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgffccbbd">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#orgd5a3d4d">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#org38ac8d9">3.2. Computation of primitives</a></li>
|
<li><a href="#org9f45fab">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#orgb16ad60">3.3. Computation of shells</a></li>
|
<li><a href="#orgf66b61e">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org58f9eb9">4. Polynomial part</a>
|
<li><a href="#org0555df5">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org11fbdb4">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#org2268a50">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#orgcd82e1c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#org5fa5cb5">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7faa32c">5. Combining radial and polynomial parts</a>
|
<li><a href="#org24a7566">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0af7dc7">5.1. Determination of nucleus ranges</a></li>
|
<li><a href="#org3b939a6">5.1. Determination of nucleus ranges</a></li>
|
||||||
<li><a href="#orge858a42">5.2. Values only</a>
|
<li><a href="#org598e10b">5.2. Values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4ae531d">5.2.1. Unoptimized version</a></li>
|
<li><a href="#org1693474">5.2.1. Unoptimized version</a></li>
|
||||||
<li><a href="#org94a9537">5.2.2. HPC version</a></li>
|
<li><a href="#org572c391">5.2.2. HPC version</a></li>
|
||||||
<li><a href="#org83012a0">5.2.3. Interfaces</a></li>
|
<li><a href="#orgfed6084">5.2.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd9e8207">5.3. Value, gradients, Laplacian</a>
|
<li><a href="#org9fb9944">5.3. Value, gradients, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org39dc8f3">5.3.1. Reference version</a></li>
|
<li><a href="#orgdaf08ca">5.3.1. Reference version</a></li>
|
||||||
<li><a href="#org5021f0f">5.3.2. HPC version</a></li>
|
<li><a href="#org9cba58d">5.3.2. HPC version</a></li>
|
||||||
<li><a href="#orgc7ed389">5.3.3. Interfaces</a></li>
|
<li><a href="#org4fee2ae">5.3.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf9a335b" class="outline-2">
|
<div id="outline-container-orga68da73" class="outline-2">
|
||||||
<h2 id="orgf9a335b"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="orga68da73"><span class="section-number-2">1</span> Introduction</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga480953" class="outline-2">
|
<div id="outline-container-org42d2e9e" class="outline-2">
|
||||||
<h2 id="orga480953"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="org42d2e9e"><span class="section-number-2">2</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org85ace47" class="outline-3">
|
<div id="outline-container-org2e9bf03" class="outline-3">
|
||||||
<h3 id="org85ace47"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="org2e9bf03"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context, and need to be set
|
The following arrays are stored in the context, and need to be set
|
||||||
when initializing the library:
|
when initializing the library:
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org981ba01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc39f780" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -710,7 +710,7 @@ calling the functions:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="orgf068745"><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="org1b013bd"><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> $type_of_V$ $V$);
|
||||||
|
|
||||||
<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>,
|
<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>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org65726ea"><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="orgf21a626"><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> $type_of_V$ $V$,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1d153b3" class="outline-4">
|
<div id="outline-container-org142283e" class="outline-4">
|
||||||
<h4 id="org1d153b3"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="org142283e"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>size_max</code> is the dimension of the input array, which should be
|
<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="#orga480953">2</a>.
|
equal of larger than the value given in the table of section <a href="#org42d2e9e">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3d3e40f" class="outline-5">
|
<div id="outline-container-org6ca42d4" class="outline-5">
|
||||||
<h5 id="org3d3e40f"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="org6ca42d4"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-1">
|
<div class="outline-text-5" id="text-2-1-1-1">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -919,8 +919,8 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org46e5490" class="outline-5">
|
<div id="outline-container-org8142d2c" class="outline-5">
|
||||||
<h5 id="org46e5490"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="org8142d2c"><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="outline-text-5" id="text-2-1-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1103,17 +1103,17 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf2810ff" class="outline-4">
|
<div id="outline-container-orgcfc5585" class="outline-4">
|
||||||
<h4 id="orgf2810ff"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="orgcfc5585"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<p>
|
<p>
|
||||||
<code>size_max</code> is the dimension of the input array, which should be
|
<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="#orga480953">2</a>.
|
equal of larger than the value given in the table of section <a href="#org42d2e9e">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge8e4c46" class="outline-5">
|
<div id="outline-container-orgd23cfb9" class="outline-5">
|
||||||
<h5 id="orge8e4c46"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="orgd23cfb9"><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="outline-text-5" id="text-2-1-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org877623b" class="outline-5">
|
<div id="outline-container-orge60fa04" class="outline-5">
|
||||||
<h5 id="org877623b"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="orge60fa04"><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="outline-text-5" id="text-2-1-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org14633f4" class="outline-3">
|
<div id="outline-container-org7a4282a" class="outline-3">
|
||||||
<h3 id="org14633f4"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org7a4282a"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following data is computed as described in the next sections:
|
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>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgce0bdca" class="outline-4">
|
<div id="outline-container-org92943c0" class="outline-4">
|
||||||
<h4 id="orgce0bdca"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="org92943c0"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<p>
|
<p>
|
||||||
When the basis set is completely entered, extra data structures may be
|
When the basis set is completely entered, extra data structures may be
|
||||||
@ -1511,8 +1511,8 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf68471f" class="outline-4">
|
<div id="outline-container-org0697eb7" class="outline-4">
|
||||||
<h4 id="orgf68471f"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
<h4 id="org0697eb7"><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">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<p>
|
<p>
|
||||||
For faster access, we provide extra arrays for the shell information as:
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf908c1c" class="outline-4">
|
<div id="outline-container-org9883180" class="outline-4">
|
||||||
<h4 id="orgf908c1c"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
<h4 id="org9883180"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1556,7 +1556,7 @@ which is a matrix-vector product.
|
|||||||
<p>
|
<p>
|
||||||
Returns the array of values, gradients an Laplacian of primitive
|
Returns the array of values, gradients an Laplacian of primitive
|
||||||
basis functions evaluated at the current coordinates.
|
basis functions evaluated at the current coordinates.
|
||||||
See section <a href="#org38ac8d9">3.2</a>.
|
See section <a href="#org9f45fab">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1569,7 +1569,7 @@ See section <a href="#org38ac8d9">3.2</a>.
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
Returns the array of values, gradients an Laplacian of contracted shells
|
Returns the array of values, gradients an Laplacian of contracted shells
|
||||||
evaluated at the current coordinates. See section <a href="#orgb16ad60">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#orgf66b61e">3.3</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orgb16ad60">3.3</a>.
|
|||||||
<p>
|
<p>
|
||||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||||
evaluated at the current coordinates.
|
evaluated at the current coordinates.
|
||||||
See section <a href="#org7faa32c">5</a>.
|
See section <a href="#org24a7566">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1608,7 +1608,7 @@ Uses the given array to compute the VGL.
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
Returns the array of values of the atomic orbitals evaluated at
|
Returns the array of values of the atomic orbitals evaluated at
|
||||||
the current coordinates. See section <a href="#org7faa32c">5</a>.
|
the current coordinates. See section <a href="#org24a7566">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6176f6b" class="outline-2">
|
<div id="outline-container-org96a71d5" class="outline-2">
|
||||||
<h2 id="org6176f6b"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="org96a71d5"><span class="section-number-2">3</span> Radial part</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgffccbbd" class="outline-3">
|
<div id="outline-container-orgd5a3d4d" class="outline-3">
|
||||||
<h3 id="orgffccbbd"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="orgd5a3d4d"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||||
@ -1806,10 +1806,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org38ac8d9" class="outline-3">
|
<div id="outline-container-org9f45fab" class="outline-3">
|
||||||
<h3 id="org38ac8d9"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="org9f45fab"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||||
<div class="outline-text-3" id="text-3-2">
|
<div class="outline-text-3" id="text-3-2">
|
||||||
<table id="org1a9a98b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga4c7d26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1972,10 +1972,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb16ad60" class="outline-3">
|
<div id="outline-container-orgf66b61e" class="outline-3">
|
||||||
<h3 id="orgb16ad60"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="orgf66b61e"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||||
<div class="outline-text-3" id="text-3-3">
|
<div class="outline-text-3" id="text-3-3">
|
||||||
<table id="org1a81e43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgae6e496" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2232,8 +2232,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org58f9eb9" class="outline-2">
|
<div id="outline-container-org0555df5" class="outline-2">
|
||||||
<h2 id="org58f9eb9"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="org0555df5"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
Going from the atomic basis set to AOs implies a systematic
|
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}
|
\end{eqnarray}
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org11fbdb4" class="outline-3">
|
<div id="outline-container-org2268a50" class="outline-3">
|
||||||
<h3 id="org11fbdb4"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="org2268a50"><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">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||||
@ -2266,7 +2266,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orga1bc3c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7a2fb6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2409,8 +2409,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcd82e1c" class="outline-3">
|
<div id="outline-container-org5fa5cb5" class="outline-3">
|
||||||
<h3 id="orgcd82e1c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="org5fa5cb5"><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">
|
<div class="outline-text-3" id="text-4-2">
|
||||||
<p>
|
<p>
|
||||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
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>.
|
angular momentum up to <code>lmax</code>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgef911aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf54b281" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3250,12 +3250,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7faa32c" class="outline-2">
|
<div id="outline-container-org24a7566" class="outline-2">
|
||||||
<h2 id="org7faa32c"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="org24a7566"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org0af7dc7" class="outline-3">
|
<div id="outline-container-org3b939a6" class="outline-3">
|
||||||
<h3 id="org0af7dc7"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
<h3 id="org3b939a6"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<p>
|
<p>
|
||||||
The range of a nucleus is defined as the distance beyond which all
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge858a42" class="outline-3">
|
<div id="outline-container-org598e10b" class="outline-3">
|
||||||
<h3 id="orge858a42"><span class="section-number-3">5.2</span> Values only</h3>
|
<h3 id="org598e10b"><span class="section-number-3">5.2</span> Values only</h3>
|
||||||
<div class="outline-text-3" id="text-5-2">
|
<div class="outline-text-3" id="text-5-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4ae531d" class="outline-4">
|
<div id="outline-container-org1693474" class="outline-4">
|
||||||
<h4 id="org4ae531d"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
<h4 id="org1693474"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-1">
|
<div class="outline-text-4" id="text-5-2-1">
|
||||||
<table id="org024e131" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org506011b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3670,10 +3670,10 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org94a9537" class="outline-4">
|
<div id="outline-container-org572c391" class="outline-4">
|
||||||
<h4 id="org94a9537"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
<h4 id="org572c391"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-2">
|
<div class="outline-text-4" id="text-5-2-2">
|
||||||
<table id="orgbeac8c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9b8247c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3831,8 +3831,8 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org83012a0" class="outline-4">
|
<div id="outline-container-orgfed6084" class="outline-4">
|
||||||
<h4 id="org83012a0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
<h4 id="orgfed6084"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-3">
|
<div class="outline-text-4" id="text-5-2-3">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9e8207" class="outline-3">
|
<div id="outline-container-org9fb9944" class="outline-3">
|
||||||
<h3 id="orgd9e8207"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
<h3 id="org9fb9944"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-5-3">
|
<div class="outline-text-3" id="text-5-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org39dc8f3" class="outline-4">
|
<div id="outline-container-orgdaf08ca" class="outline-4">
|
||||||
<h4 id="org39dc8f3"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
<h4 id="orgdaf08ca"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||||
<div class="outline-text-4" id="text-5-3-1">
|
<div class="outline-text-4" id="text-5-3-1">
|
||||||
<table id="orgc8f4b78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga435fdb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4157,10 +4157,10 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5021f0f" class="outline-4">
|
<div id="outline-container-org9cba58d" class="outline-4">
|
||||||
<h4 id="org5021f0f"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
<h4 id="org9cba58d"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-3-2">
|
<div class="outline-text-4" id="text-5-3-2">
|
||||||
<table id="org08f26a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org81cac2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4319,8 +4319,8 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgc7ed389" class="outline-4">
|
<div id="outline-container-org4fee2ae" class="outline-4">
|
||||||
<h4 id="orgc7ed389"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
<h4 id="org4fee2ae"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-3-3">
|
<div class="outline-text-4" id="text-5-3-3">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:59 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>BLAS functions</title>
|
<title>BLAS functions</title>
|
||||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org71d2bf8">-</a></li>
|
<li><a href="#orgfe0754a">-</a></li>
|
||||||
<li><a href="#org3425e4c">1. Data types</a>
|
<li><a href="#org26212da">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgae24f85">1.1. Vector</a></li>
|
<li><a href="#org9fc04f6">1.1. Vector</a></li>
|
||||||
<li><a href="#org8f84e2a">1.2. Matrix</a></li>
|
<li><a href="#org8a04ee4">1.2. Matrix</a></li>
|
||||||
<li><a href="#org8e9bada">1.3. Tensor</a></li>
|
<li><a href="#orgd822fac">1.3. Tensor</a></li>
|
||||||
<li><a href="#orge6b10b9">1.4. Reshaping</a>
|
<li><a href="#orgd8cf91d">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge57cb03">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#org9a36196">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#org7cfaacd">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#orga5966a1">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#org8ff0ab0">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#org811ea56">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#orgac8a4ba">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#org0ba6b31">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#org1cae068">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#orgddab97c">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#orge466ce3">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#org56ff8f5">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6232956">1.5. Access macros</a></li>
|
<li><a href="#org82bedef">1.5. Access macros</a></li>
|
||||||
<li><a href="#orgc370b70">1.6. Set all elements</a>
|
<li><a href="#org6092b78">1.6. Set all elements</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org61be3f2">1.6.1. Vector</a></li>
|
<li><a href="#orgf4db429">1.6.1. Vector</a></li>
|
||||||
<li><a href="#orge2fe1fa">1.6.2. Matrix</a></li>
|
<li><a href="#org518fe83">1.6.2. Matrix</a></li>
|
||||||
<li><a href="#org38c1c37">1.6.3. Tensor</a></li>
|
<li><a href="#orgb2922a5">1.6.3. Tensor</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8ab4362">1.7. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#orga3bdaba">1.7. Copy to/from to <code>double*</code></a></li>
|
||||||
<li><a href="#orgcabc7d1">1.8. Allocate and copy to <code>double*</code></a></li>
|
<li><a href="#orga135733">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb9d544f">2. Matrix operations</a>
|
<li><a href="#org63c6b94">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf9cc7e9">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#orgc9a1f75">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#org825652c">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
<li><a href="#orgf24d241">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||||
<li><a href="#org7161178">2.3. <code>qmckl_matmul</code></a></li>
|
<li><a href="#org15c3f7e">2.3. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#org4e29cd9">2.4. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#orgf5556e6">2.4. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#orgb644129">2.5. <code>qmckl_adjugate_safe</code></a>
|
<li><a href="#orgff8e8f0">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org298bde5">2.5.1. C interface</a></li>
|
<li><a href="#org18abb95">2.5.1. C interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5e6b2e1">2.6. <code>qmckl_transpose</code></a></li>
|
<li><a href="#org922278d">2.6. <code>qmckl_transpose</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8b0750e">3. Utilities</a></li>
|
<li><a href="#orga16bf13">3. Utilities</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org71d2bf8" class="outline-2">
|
<div id="outline-container-orgfe0754a" class="outline-2">
|
||||||
<h2 id="org71d2bf8">-</h2>
|
<h2 id="orgfe0754a">-</h2>
|
||||||
<div class="outline-text-2" id="text-org71d2bf8">
|
<div class="outline-text-2" id="text-orgfe0754a">
|
||||||
<p>
|
<p>
|
||||||
Basic linear algebra data types and operations are described in this file.
|
Basic linear algebra data types and operations are described in this file.
|
||||||
The data types are private, so that HPC implementations can use
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3425e4c" class="outline-2">
|
<div id="outline-container-org26212da" class="outline-2">
|
||||||
<h2 id="org3425e4c"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="org26212da"><span class="section-number-2">1</span> Data types</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgae24f85" class="outline-3">
|
<div id="outline-container-org9fc04f6" class="outline-3">
|
||||||
<h3 id="orgae24f85"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="org9fc04f6"><span class="section-number-3">1.1</span> Vector</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8f84e2a" class="outline-3">
|
<div id="outline-container-org8a04ee4" class="outline-3">
|
||||||
<h3 id="org8f84e2a"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="org8a04ee4"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8e9bada" class="outline-3">
|
<div id="outline-container-orgd822fac" class="outline-3">
|
||||||
<h3 id="org8e9bada"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="orgd822fac"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -597,16 +597,16 @@ is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge6b10b9" class="outline-3">
|
<div id="outline-container-orgd8cf91d" class="outline-3">
|
||||||
<h3 id="orge6b10b9"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="orgd8cf91d"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
Reshaping occurs in-place and the pointer to the data is copied.
|
Reshaping occurs in-place and the pointer to the data is copied.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge57cb03" class="outline-4">
|
<div id="outline-container-org9a36196" class="outline-4">
|
||||||
<h4 id="orge57cb03"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="org9a36196"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-1">
|
<div class="outline-text-4" id="text-1-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7cfaacd" class="outline-4">
|
<div id="outline-container-orga5966a1" class="outline-4">
|
||||||
<h4 id="org7cfaacd"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="orga5966a1"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-2">
|
<div class="outline-text-4" id="text-1-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8ff0ab0" class="outline-4">
|
<div id="outline-container-org811ea56" class="outline-4">
|
||||||
<h4 id="org8ff0ab0"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="org811ea56"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-3">
|
<div class="outline-text-4" id="text-1-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgac8a4ba" class="outline-4">
|
<div id="outline-container-org0ba6b31" class="outline-4">
|
||||||
<h4 id="orgac8a4ba"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="org0ba6b31"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-4">
|
<div class="outline-text-4" id="text-1-4-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1cae068" class="outline-4">
|
<div id="outline-container-orgddab97c" class="outline-4">
|
||||||
<h4 id="org1cae068"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="orgddab97c"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-5">
|
<div class="outline-text-4" id="text-1-4-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge466ce3" class="outline-4">
|
<div id="outline-container-org56ff8f5" class="outline-4">
|
||||||
<h4 id="orge466ce3"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="org56ff8f5"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-6">
|
<div class="outline-text-4" id="text-1-4-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6232956" class="outline-3">
|
<div id="outline-container-org82bedef" class="outline-3">
|
||||||
<h3 id="org6232956"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="org82bedef"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
Macros are provided to ease the access to vectors, matrices and
|
Macros are provided to ease the access to vectors, matrices and
|
||||||
@ -730,12 +730,12 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc370b70" class="outline-3">
|
<div id="outline-container-org6092b78" class="outline-3">
|
||||||
<h3 id="orgc370b70"><span class="section-number-3">1.6</span> Set all elements</h3>
|
<h3 id="org6092b78"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||||
<div class="outline-text-3" id="text-1-6">
|
<div class="outline-text-3" id="text-1-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org61be3f2" class="outline-4">
|
<div id="outline-container-orgf4db429" class="outline-4">
|
||||||
<h4 id="org61be3f2"><span class="section-number-4">1.6.1</span> Vector</h4>
|
<h4 id="orgf4db429"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-1">
|
<div class="outline-text-4" id="text-1-6-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -745,8 +745,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge2fe1fa" class="outline-4">
|
<div id="outline-container-org518fe83" class="outline-4">
|
||||||
<h4 id="orge2fe1fa"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
<h4 id="org518fe83"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-2">
|
<div class="outline-text-4" id="text-1-6-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -756,8 +756,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org38c1c37" class="outline-4">
|
<div id="outline-container-orgb2922a5" class="outline-4">
|
||||||
<h4 id="org38c1c37"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
<h4 id="orgb2922a5"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-3">
|
<div class="outline-text-4" id="text-1-6-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -768,8 +768,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8ab4362" class="outline-3">
|
<div id="outline-container-orga3bdaba" class="outline-3">
|
||||||
<h3 id="org8ab4362"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="orga3bdaba"><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="outline-text-3" id="text-1-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcabc7d1" class="outline-3">
|
<div id="outline-container-orga135733" class="outline-3">
|
||||||
<h3 id="orgcabc7d1"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
<h3 id="orga135733"><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="outline-text-3" id="text-1-8">
|
||||||
<div class="org-src-container">
|
<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>,
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb9d544f" class="outline-2">
|
<div id="outline-container-org63c6b94" class="outline-2">
|
||||||
<h2 id="orgb9d544f"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="org63c6b94"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf9cc7e9" class="outline-3">
|
<div id="outline-container-orgc9a1f75" class="outline-3">
|
||||||
<h3 id="orgf9cc7e9"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="orgc9a1f75"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication with a BLAS interface:
|
Matrix multiplication with a BLAS interface:
|
||||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org11be3d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgbfc75a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1052,8 +1052,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org825652c" class="outline-3">
|
<div id="outline-container-orgf24d241" class="outline-3">
|
||||||
<h3 id="org825652c"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
<h3 id="orgf24d241"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
"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.
|
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org4f95f87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2a2e4be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1248,8 +1248,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7161178" class="outline-3">
|
<div id="outline-container-org15c3f7e" class="outline-3">
|
||||||
<h3 id="org7161178"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
<h3 id="org15c3f7e"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
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>
|
</p>
|
||||||
|
|
||||||
<table id="org471703a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org45fdc72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4e29cd9" class="outline-3">
|
<div id="outline-container-orgf5556e6" class="outline-3">
|
||||||
<h3 id="org4e29cd9"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="orgf5556e6"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
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>
|
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orge11570c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgafaaf8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb644129" class="outline-3">
|
<div id="outline-container-orgff8e8f0" class="outline-3">
|
||||||
<h3 id="orgb644129"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
<h3 id="orgff8e8f0"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
"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>
|
</p>
|
||||||
|
|
||||||
|
|
||||||
<table id="orgba7efbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6f3fc4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org298bde5" class="outline-4">
|
<div id="outline-container-org18abb95" class="outline-4">
|
||||||
<h4 id="org298bde5"><span class="section-number-4">2.5.1</span> C interface</h4>
|
<h4 id="org18abb95"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5e6b2e1" class="outline-3">
|
<div id="outline-container-org922278d" class="outline-3">
|
||||||
<h3 id="org5e6b2e1"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
<h3 id="org922278d"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8b0750e" class="outline-2">
|
<div id="outline-container-orga16bf13" class="outline-2">
|
||||||
<h2 id="org8b0750e"><span class="section-number-2">3</span> Utilities</h2>
|
<h2 id="orga16bf13"><span class="section-number-2">3</span> Utilities</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Trick to make MKL efficient on AMD
|
Trick to make MKL efficient on AMD
|
||||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:59 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Context</title>
|
<title>Context</title>
|
||||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1ea9d11">1. Context handling</a>
|
<li><a href="#org66127a4">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3f23f2c">1.1. Data structure</a></li>
|
<li><a href="#org3852fbc">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgd97313f">1.2. Creation</a></li>
|
<li><a href="#orgb252f2f">1.2. Creation</a></li>
|
||||||
<li><a href="#orga269e61">1.3. Locking</a></li>
|
<li><a href="#org998a6cf">1.3. Locking</a></li>
|
||||||
<li><a href="#org77453f5">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#org9c60e3a">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#orgdf5073f">1.5. Destroy</a></li>
|
<li><a href="#org03d5a98">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1ea9d11" class="outline-2">
|
<div id="outline-container-org66127a4" class="outline-2">
|
||||||
<h2 id="org1ea9d11"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="org66127a4"><span class="section-number-2">1</span> Context handling</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The context variable is a handle for the state of the library,
|
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>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="orge5760b4"><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="orgb03e29b"><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
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3f23f2c" class="outline-3">
|
<div id="outline-container-org3852fbc" class="outline-3">
|
||||||
<h3 id="org3f23f2c"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org3852fbc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
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>
|
<p>
|
||||||
When a new element is added to the context, the functions
|
When a new element is added to the context, the functions
|
||||||
<a href="#orgd97313f"><code>qmckl_context_create</code></a> <a href="#orgdf5073f"><code>qmckl_context_destroy</code></a> and <a href="#org77453f5"><code>qmckl_context_copy</code></a>
|
<a href="#orgb252f2f"><code>qmckl_context_create</code></a> <a href="#org03d5a98"><code>qmckl_context_destroy</code></a> and <a href="#org9c60e3a"><code>qmckl_context_copy</code></a>
|
||||||
should be updated in order to make deep copies.
|
should be updated in order to make deep copies.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd97313f" class="outline-3">
|
<div id="outline-container-orgb252f2f" class="outline-3">
|
||||||
<h3 id="orgd97313f"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orgb252f2f"><span class="section-number-3">1.2</span> Creation</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga269e61" class="outline-3">
|
<div id="outline-container-org998a6cf" class="outline-3">
|
||||||
<h3 id="orga269e61"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="org998a6cf"><span class="section-number-3">1.3</span> Locking</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
For thread safety, the context may be locked/unlocked. The lock is
|
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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org77453f5" class="outline-3">
|
<div id="outline-container-org9c60e3a" class="outline-3">
|
||||||
<h3 id="org77453f5"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="org9c60e3a"><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">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
<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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgdf5073f" class="outline-3">
|
<div id="outline-container-org03d5a98" class="outline-3">
|
||||||
<h3 id="orgdf5073f"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="org03d5a98"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:58 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Slater Determinant</title>
|
<title>Slater Determinant</title>
|
||||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org245e2a5">1. Context</a>
|
<li><a href="#orgecdbbbd">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org68c07f6">1.1. Data structure</a></li>
|
<li><a href="#org67e21ba">1.1. Data structure</a></li>
|
||||||
<li><a href="#org711c3ef">1.2. Access functions</a></li>
|
<li><a href="#orgfa155de">1.2. Access functions</a></li>
|
||||||
<li><a href="#orge84cc58">1.3. Initialization functions</a></li>
|
<li><a href="#org2117f76">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgf5a3aa2">1.4. Fortran Interfaces</a></li>
|
<li><a href="#org8336a7c">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#org0c2aedc">1.5. Test</a></li>
|
<li><a href="#org03700e2">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge4910c1">2. Computation</a>
|
<li><a href="#org55ac7a6">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfdf28ef">2.1. Determinant matrix</a>
|
<li><a href="#org6eb63a9">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8ce2be2">2.1.1. Get</a></li>
|
<li><a href="#orgd331c55">2.1.1. Get</a></li>
|
||||||
<li><a href="#org66aa7ff">2.1.2. Provide</a></li>
|
<li><a href="#org01608a4">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org20d56ef">2.1.3. Compute alpha</a></li>
|
<li><a href="#org37b95a9">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#orgabe7eea">2.1.4. Compute beta</a></li>
|
<li><a href="#org6349e07">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#org183607e">2.1.5. Test</a></li>
|
<li><a href="#org78f9d30">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgdcbf557">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#orgf557210">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6b406f9">2.2.1. Get</a></li>
|
<li><a href="#org5658ba5">2.2.1. Get</a></li>
|
||||||
<li><a href="#org0a98e98">2.2.2. Provide</a></li>
|
<li><a href="#org8bf5a03">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgf40322b">2.2.3. Compute alpha</a></li>
|
<li><a href="#org19aee29">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#org5bc471f">2.2.4. Compute beta</a></li>
|
<li><a href="#org2945562">2.2.4. Compute beta</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org245e2a5" class="outline-2">
|
<div id="outline-container-orgecdbbbd" class="outline-2">
|
||||||
<h2 id="org245e2a5"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgecdbbbd"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
@ -535,8 +535,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org68c07f6" class="outline-3">
|
<div id="outline-container-org67e21ba" class="outline-3">
|
||||||
<h3 id="org68c07f6"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org67e21ba"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org711c3ef" class="outline-3">
|
<div id="outline-container-orgfa155de" class="outline-3">
|
||||||
<h3 id="org711c3ef"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgfa155de"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data for the slater determinants have been provided, the following
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge84cc58" class="outline-3">
|
<div id="outline-container-org2117f76" class="outline-3">
|
||||||
<h3 id="orge84cc58"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org2117f76"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf5a3aa2" class="outline-3">
|
<div id="outline-container-org8336a7c" class="outline-3">
|
||||||
<h3 id="orgf5a3aa2"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="org8336a7c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org0c2aedc" class="outline-3">
|
<div id="outline-container-org03700e2" class="outline-3">
|
||||||
<h3 id="org0c2aedc"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="org03700e2"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge4910c1" class="outline-2">
|
<div id="outline-container-org55ac7a6" class="outline-2">
|
||||||
<h2 id="orge4910c1"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org55ac7a6"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgfdf28ef" class="outline-3">
|
<div id="outline-container-org6eb63a9" class="outline-3">
|
||||||
<h3 id="orgfdf28ef"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="org6eb63a9"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8ce2be2" class="outline-4">
|
<div id="outline-container-orgd331c55" class="outline-4">
|
||||||
<h4 id="org8ce2be2"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgd331c55"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org66aa7ff" class="outline-4">
|
<div id="outline-container-org01608a4" class="outline-4">
|
||||||
<h4 id="org66aa7ff"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org01608a4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org20d56ef" class="outline-4">
|
<div id="outline-container-org37b95a9" class="outline-4">
|
||||||
<h4 id="org20d56ef"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="org37b95a9"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<table id="org996f92f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org33c41a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgabe7eea" class="outline-4">
|
<div id="outline-container-org6349e07" class="outline-4">
|
||||||
<h4 id="orgabe7eea"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="org6349e07"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<table id="org9b1d0e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org304948f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org183607e" class="outline-4">
|
<div id="outline-container-org78f9d30" class="outline-4">
|
||||||
<h4 id="org183607e"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="org78f9d30"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdcbf557" class="outline-3">
|
<div id="outline-container-orgf557210" class="outline-3">
|
||||||
<h3 id="orgdcbf557"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="orgf557210"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b406f9" class="outline-4">
|
<div id="outline-container-org5658ba5" class="outline-4">
|
||||||
<h4 id="org6b406f9"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org5658ba5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a98e98" class="outline-4">
|
<div id="outline-container-org8bf5a03" class="outline-4">
|
||||||
<h4 id="org0a98e98"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org8bf5a03"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf40322b" class="outline-4">
|
<div id="outline-container-org19aee29" class="outline-4">
|
||||||
<h4 id="orgf40322b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="org19aee29"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<table id="orgd7be76c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org087cebf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5bc471f" class="outline-4">
|
<div id="outline-container-org2945562" class="outline-4">
|
||||||
<h4 id="org5bc471f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="org2945562"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-4">
|
<div class="outline-text-4" id="text-2-2-4">
|
||||||
<table id="org3d3443a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga5f58be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:58</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:58 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Inter-particle distances</title>
|
<title>Inter-particle distances</title>
|
||||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd2a68a5">1. Squared distance</a>
|
<li><a href="#orge8b2620">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org628d268">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#orgf7426bd">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5ee9b61">1.1.1. Performance</a></li>
|
<li><a href="#org8b242c9">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge55f738">2. Distance</a>
|
<li><a href="#orgae3a315">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org129c80a">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#org8c47c23">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6bcedb7">2.1.1. Requirements</a></li>
|
<li><a href="#orgc21fb09">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org6e66bf6">2.1.2. C header</a></li>
|
<li><a href="#orga840a9a">2.1.2. C header</a></li>
|
||||||
<li><a href="#org3f6ee1b">2.1.3. Source</a></li>
|
<li><a href="#org430f366">2.1.3. Source</a></li>
|
||||||
<li><a href="#orgbfc3f29">2.1.4. Performance</a></li>
|
<li><a href="#org3f755f7">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org72aec9b">3. Rescaled Distance</a>
|
<li><a href="#org9596fda">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org508b0e9">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#orged7adb9">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgce1b726">3.1.1. Requirements</a></li>
|
<li><a href="#orgad23905">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org5bf332b">3.1.2. C header</a></li>
|
<li><a href="#org68f86ff">3.1.2. C header</a></li>
|
||||||
<li><a href="#org1ab232f">3.1.3. Source</a></li>
|
<li><a href="#orgbb5f6a8">3.1.3. Source</a></li>
|
||||||
<li><a href="#orgcc7cf9e">3.1.4. Performance</a></li>
|
<li><a href="#orgc6990be">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga6b394d">4. Rescaled Distance Derivatives</a>
|
<li><a href="#org9ec3c14">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga98408c">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
<li><a href="#orgc55b0b5">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd2a68a5" class="outline-2">
|
<div id="outline-container-orge8b2620" class="outline-2">
|
||||||
<h2 id="orgd2a68a5"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="orge8b2620"><span class="section-number-2">1</span> Squared distance</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org628d268" class="outline-3">
|
<div id="outline-container-orgf7426bd" class="outline-3">
|
||||||
<h3 id="org628d268"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="orgf7426bd"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
<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>
|
</p>
|
||||||
|
|
||||||
<table id="org47e18b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga587069" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -679,8 +679,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5ee9b61" class="outline-4">
|
<div id="outline-container-org8b242c9" class="outline-4">
|
||||||
<h4 id="org5ee9b61"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="org8b242c9"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-1">
|
<div class="outline-text-4" id="text-1-1-1">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||||
@ -690,12 +690,12 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge55f738" class="outline-2">
|
<div id="outline-container-orgae3a315" class="outline-2">
|
||||||
<h2 id="orge55f738"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="orgae3a315"><span class="section-number-2">2</span> Distance</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org129c80a" class="outline-3">
|
<div id="outline-container-org8c47c23" class="outline-3">
|
||||||
<h3 id="org129c80a"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="org8c47c23"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
<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.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org89246e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org151f893" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6bcedb7" class="outline-4">
|
<div id="outline-container-orgc21fb09" class="outline-4">
|
||||||
<h4 id="org6bcedb7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="orgc21fb09"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6e66bf6" class="outline-4">
|
<div id="outline-container-orga840a9a" class="outline-4">
|
||||||
<h4 id="org6e66bf6"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="orga840a9a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3f6ee1b" class="outline-4">
|
<div id="outline-container-org430f366" class="outline-4">
|
||||||
<h4 id="org3f6ee1b"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="org430f366"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbfc3f29" class="outline-4">
|
<div id="outline-container-org3f755f7" class="outline-4">
|
||||||
<h4 id="orgbfc3f29"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="org3f755f7"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org72aec9b" class="outline-2">
|
<div id="outline-container-org9596fda" class="outline-2">
|
||||||
<h2 id="org72aec9b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org9596fda"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org508b0e9" class="outline-3">
|
<div id="outline-container-orged7adb9" class="outline-3">
|
||||||
<h3 id="org508b0e9"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="orged7adb9"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
<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.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org442419d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgaa1b238" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgce1b726" class="outline-4">
|
<div id="outline-container-orgad23905" class="outline-4">
|
||||||
<h4 id="orgce1b726"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="orgad23905"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5bf332b" class="outline-4">
|
<div id="outline-container-org68f86ff" class="outline-4">
|
||||||
<h4 id="org5bf332b"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="org68f86ff"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1ab232f" class="outline-4">
|
<div id="outline-container-orgbb5f6a8" class="outline-4">
|
||||||
<h4 id="org1ab232f"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="orgbb5f6a8"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcc7cf9e" class="outline-4">
|
<div id="outline-container-orgc6990be" class="outline-4">
|
||||||
<h4 id="orgcc7cf9e"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="orgc6990be"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga6b394d" class="outline-2">
|
<div id="outline-container-org9ec3c14" class="outline-2">
|
||||||
<h2 id="orga6b394d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="org9ec3c14"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga98408c" class="outline-3">
|
<div id="outline-container-orgc55b0b5" class="outline-3">
|
||||||
<h3 id="orga98408c"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
<h3 id="orgc55b0b5"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
<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.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orga4d48e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2c62387" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1735,7 +1735,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:58</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:58 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Electrons</title>
|
<title>Electrons</title>
|
||||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb1a65c8">1. Context</a>
|
<li><a href="#org14a33b6">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org02aaebd">1.1. Data structure</a></li>
|
<li><a href="#org0f6c53f">1.1. Data structure</a></li>
|
||||||
<li><a href="#org72d628d">1.2. Initialization functions</a></li>
|
<li><a href="#org4e0ee98">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org0a6edbe">1.3. Access functions</a>
|
<li><a href="#orge38d63b">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org182fe69">1.3.1. Number of electrons</a></li>
|
<li><a href="#org3514016">1.3.1. Number of electrons</a></li>
|
||||||
<li><a href="#org9b3732f">1.3.2. Number of walkers</a></li>
|
<li><a href="#org05eb4f1">1.3.2. Number of walkers</a></li>
|
||||||
<li><a href="#orge9246b1">1.3.3. Electron coordinates</a></li>
|
<li><a href="#orged4f8cf">1.3.3. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org389a73b">1.4. Test</a></li>
|
<li><a href="#org3dd2a25">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org51a5468">2. Computation</a>
|
<li><a href="#org91505ae">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcde6637">2.1. Electron-electron distances</a>
|
<li><a href="#orge5fa0ea">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6b5d4cb">2.1.1. Get</a></li>
|
<li><a href="#orgbe11e6a">2.1.1. Get</a></li>
|
||||||
<li><a href="#org0659977">2.1.2. Compute</a></li>
|
<li><a href="#orgbb78013">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org4ca8e30">2.1.3. Test</a></li>
|
<li><a href="#org40616bc">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org25b8560">2.2. Electron-electron potential</a>
|
<li><a href="#org2ab315f">2.2. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2e2ba6c">2.2.1. Get</a></li>
|
<li><a href="#org3618cc3">2.2.1. Get</a></li>
|
||||||
<li><a href="#org52c0612">2.2.2. Compute</a></li>
|
<li><a href="#org81ffec8">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org5543b94">2.2.3. Test</a></li>
|
<li><a href="#orgcdf22c3">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org20f092e">2.3. Electron-nucleus distances</a>
|
<li><a href="#orgdcb4a15">2.3. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgeb9b1aa">2.3.1. Get</a></li>
|
<li><a href="#org232357e">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgc7ca69a">2.3.2. Compute</a></li>
|
<li><a href="#org5ba7969">2.3.2. Compute</a></li>
|
||||||
<li><a href="#orgce6b388">2.3.3. Test</a></li>
|
<li><a href="#org2d8f6c2">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge7acb53">2.4. Electron-nucleus potential</a>
|
<li><a href="#org6dd74c9">2.4. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4a5780f">2.4.1. Get</a></li>
|
<li><a href="#orgb48e22e">2.4.1. Get</a></li>
|
||||||
<li><a href="#orgdd83f09">2.4.2. Compute</a></li>
|
<li><a href="#orgdc0e42e">2.4.2. Compute</a></li>
|
||||||
<li><a href="#org1d4a2f8">2.4.3. Test</a></li>
|
<li><a href="#org36283df">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org34af4c8">2.5. Generate initial coordinates</a></li>
|
<li><a href="#org398f8d3">2.5. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb1a65c8" class="outline-2">
|
<div id="outline-container-org14a33b6" class="outline-2">
|
||||||
<h2 id="orgb1a65c8"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org14a33b6"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
@ -539,8 +539,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org02aaebd" class="outline-3">
|
<div id="outline-container-org0f6c53f" class="outline-3">
|
||||||
<h3 id="org02aaebd"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org0f6c53f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -609,8 +609,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org72d628d" class="outline-3">
|
<div id="outline-container-org4e0ee98" class="outline-3">
|
||||||
<h3 id="org72d628d"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="org4e0ee98"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
To set the data relative to the electrons in the context, the
|
To set the data relative to the electrons in the context, the
|
||||||
@ -683,8 +683,8 @@ in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a6edbe" class="outline-3">
|
<div id="outline-container-orge38d63b" class="outline-3">
|
||||||
<h3 id="org0a6edbe"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="orge38d63b"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org182fe69" class="outline-4">
|
<div id="outline-container-org3514016" class="outline-4">
|
||||||
<h4 id="org182fe69"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
<h4 id="org3514016"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9b3732f" class="outline-4">
|
<div id="outline-container-org05eb4f1" class="outline-4">
|
||||||
<h4 id="org9b3732f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
<h4 id="org05eb4f1"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-2">
|
<div class="outline-text-4" id="text-1-3-2">
|
||||||
<p>
|
<p>
|
||||||
A walker is a set of electron coordinates that are arguments of
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge9246b1" class="outline-4">
|
<div id="outline-container-orged4f8cf" class="outline-4">
|
||||||
<h4 id="orge9246b1"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
<h4 id="orged4f8cf"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-3">
|
<div class="outline-text-4" id="text-1-3-3">
|
||||||
<p>
|
<p>
|
||||||
Returns the current electron coordinates. The pointer is assumed
|
Returns the current electron coordinates. The pointer is assumed
|
||||||
@ -776,8 +776,8 @@ current points.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org389a73b" class="outline-3">
|
<div id="outline-container-org3dd2a25" class="outline-3">
|
||||||
<h3 id="org389a73b"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org3dd2a25"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51a5468" class="outline-2">
|
<div id="outline-container-org91505ae" class="outline-2">
|
||||||
<h2 id="org51a5468"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org91505ae"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
@ -870,12 +870,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcde6637" class="outline-3">
|
<div id="outline-container-orge5fa0ea" class="outline-3">
|
||||||
<h3 id="orgcde6637"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="orge5fa0ea"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org6b5d4cb" class="outline-4">
|
<div id="outline-container-orgbe11e6a" class="outline-4">
|
||||||
<h4 id="org6b5d4cb"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgbe11e6a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0659977" class="outline-4">
|
<div id="outline-container-orgbb78013" class="outline-4">
|
||||||
<h4 id="org0659977"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgbb78013"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="org9ea6c1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga5b76de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -992,8 +992,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4ca8e30" class="outline-4">
|
<div id="outline-container-org40616bc" class="outline-4">
|
||||||
<h4 id="org4ca8e30"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org40616bc"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<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>));
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org25b8560" class="outline-3">
|
<div id="outline-container-org2ab315f" class="outline-3">
|
||||||
<h3 id="org25b8560"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
<h3 id="org2ab315f"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
<code>ee_potential</code> is given by
|
<code>ee_potential</code> is given by
|
||||||
@ -1046,8 +1046,8 @@ distance.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2e2ba6c" class="outline-4">
|
<div id="outline-container-org3618cc3" class="outline-4">
|
||||||
<h4 id="org2e2ba6c"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org3618cc3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org52c0612" class="outline-4">
|
<div id="outline-container-org81ffec8" class="outline-4">
|
||||||
<h4 id="org52c0612"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org81ffec8"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<table id="org1840f7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgdd3275c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1175,8 +1175,8 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5543b94" class="outline-4">
|
<div id="outline-container-orgcdf22c3" class="outline-4">
|
||||||
<h4 id="org5543b94"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orgcdf22c3"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<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];
|
<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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org20f092e" class="outline-3">
|
<div id="outline-container-orgdcb4a15" class="outline-3">
|
||||||
<h3 id="org20f092e"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
<h3 id="orgdcb4a15"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgeb9b1aa" class="outline-4">
|
<div id="outline-container-org232357e" class="outline-4">
|
||||||
<h4 id="orgeb9b1aa"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org232357e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc7ca69a" class="outline-4">
|
<div id="outline-container-org5ba7969" class="outline-4">
|
||||||
<h4 id="orgc7ca69a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org5ba7969"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-2">
|
<div class="outline-text-4" id="text-2-3-2">
|
||||||
<table id="org52b0095" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3c0339e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgce6b388" class="outline-4">
|
<div id="outline-container-org2d8f6c2" class="outline-4">
|
||||||
<h4 id="orgce6b388"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="org2d8f6c2"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge7acb53" class="outline-3">
|
<div id="outline-container-org6dd74c9" class="outline-3">
|
||||||
<h3 id="orge7acb53"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
<h3 id="org6dd74c9"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4a5780f" class="outline-4">
|
<div id="outline-container-orgb48e22e" class="outline-4">
|
||||||
<h4 id="org4a5780f"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="orgb48e22e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdd83f09" class="outline-4">
|
<div id="outline-container-orgdc0e42e" class="outline-4">
|
||||||
<h4 id="orgdd83f09"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="orgdc0e42e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-2">
|
<div class="outline-text-4" id="text-2-4-2">
|
||||||
<table id="org13ca62f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga5b2e87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1d4a2f8" class="outline-4">
|
<div id="outline-container-org36283df" class="outline-4">
|
||||||
<h4 id="org1d4a2f8"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="org36283df"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-3">
|
<div class="outline-text-4" id="text-2-4-3">
|
||||||
<div class="org-src-container">
|
<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];
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org34af4c8" class="outline-3">
|
<div id="outline-container-org398f8d3" class="outline-3">
|
||||||
<h3 id="org34af4c8"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
<h3 id="org398f8d3"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:58</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:58 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Error handling</title>
|
<title>Error handling</title>
|
||||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6073498">-</a></li>
|
<li><a href="#org6657055">-</a></li>
|
||||||
<li><a href="#org47409c6">1. Decoding errors</a></li>
|
<li><a href="#org8239c55">1. Decoding errors</a></li>
|
||||||
<li><a href="#orgb2d4953">2. Data structure in context</a></li>
|
<li><a href="#orgdb59ec2">2. Data structure in context</a></li>
|
||||||
<li><a href="#orgd9b4b1e">3. Updating errors in the context</a></li>
|
<li><a href="#org206b871">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#orgf98a37e">4. Get the error</a></li>
|
<li><a href="#org66a1a8a">4. Get the error</a></li>
|
||||||
<li><a href="#org02b4625">5. Failing</a></li>
|
<li><a href="#orgfaad3fc">5. Failing</a></li>
|
||||||
<li><a href="#org8782f87">6. Last error</a>
|
<li><a href="#org20a678d">6. Last error</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7bb463f">6.1. Fortran inteface</a></li>
|
<li><a href="#org698749e">6.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgeb0cf27">7. Helper functions for debugging</a>
|
<li><a href="#org4bfc129">7. Helper functions for debugging</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd48fc73">7.1. Fortran inteface</a></li>
|
<li><a href="#org575bf21">7.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6073498" class="outline-2">
|
<div id="outline-container-org6657055" class="outline-2">
|
||||||
<h2 id="org6073498">-</h2>
|
<h2 id="org6657055">-</h2>
|
||||||
<div class="outline-text-2" id="text-org6073498">
|
<div class="outline-text-2" id="text-org6657055">
|
||||||
<p>
|
<p>
|
||||||
The library should never make the calling programs abort, nor
|
The library should never make the calling programs abort, nor
|
||||||
perform any input/output operations. This decision has to be taken
|
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
|
All the functions return with an exit code, defined as
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org8cad5e4"><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="org5859c81"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
|||||||
Here is the complete list of exit codes.
|
Here is the complete list of exit codes.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orge346b0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3492db7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org47409c6" class="outline-2">
|
<div id="outline-container-org8239c55" class="outline-2">
|
||||||
<h2 id="org47409c6"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="org8239c55"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgb2d4953" class="outline-2">
|
<div id="outline-container-orgdb59ec2" class="outline-2">
|
||||||
<h2 id="orgb2d4953"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="orgdb59ec2"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The strings are declared internally with a maximum fixed size to avoid
|
The strings are declared internally with a maximum fixed size to avoid
|
||||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9b4b1e" class="outline-2">
|
<div id="outline-container-org206b871" class="outline-2">
|
||||||
<h2 id="orgd9b4b1e"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org206b871"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf98a37e" class="outline-2">
|
<div id="outline-container-org66a1a8a" class="outline-2">
|
||||||
<h2 id="orgf98a37e"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org66a1a8a"><span class="section-number-2">4</span> Get the error</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
Upon error, the error type and message can be obtained from the
|
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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org02b4625" class="outline-2">
|
<div id="outline-container-orgfaad3fc" class="outline-2">
|
||||||
<h2 id="org02b4625"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="orgfaad3fc"><span class="section-number-2">5</span> Failing</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
<p>
|
<p>
|
||||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8782f87" class="outline-2">
|
<div id="outline-container-org20a678d" class="outline-2">
|
||||||
<h2 id="org8782f87"><span class="section-number-2">6</span> Last error</h2>
|
<h2 id="org20a678d"><span class="section-number-2">6</span> Last error</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
<p>
|
<p>
|
||||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
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>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org7bb463f" class="outline-3">
|
<div id="outline-container-org698749e" class="outline-3">
|
||||||
<h3 id="org7bb463f"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
<h3 id="org698749e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgeb0cf27" class="outline-2">
|
<div id="outline-container-org4bfc129" class="outline-2">
|
||||||
<h2 id="orgeb0cf27"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
<h2 id="org4bfc129"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<p>
|
<p>
|
||||||
The following function prints to <code>stderr</code> an error message is the return code is
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd48fc73" class="outline-3">
|
<div id="outline-container-org575bf21" class="outline-3">
|
||||||
<h3 id="orgd48fc73"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
<h3 id="org575bf21"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:58</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:59 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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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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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Code examples</title>
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<title>Code examples</title>
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||||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgde2ea49">1. Overlap matrix in the MO basis</a>
|
<li><a href="#org3095178">1. Overlap matrix in the MO basis</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfc9d0b0">1.1. Python</a></li>
|
<li><a href="#orge40be8a">1.1. Python</a></li>
|
||||||
<li><a href="#org0c2d19e">1.2. C</a></li>
|
<li><a href="#org626883b">1.2. C</a></li>
|
||||||
<li><a href="#orgd28ad7f">1.3. Fortran</a></li>
|
<li><a href="#orgfabcc9a">1.3. Fortran</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org891c19b">2. Fortran</a>
|
<li><a href="#org9c9b599">2. Fortran</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf845a1d">2.1. Checking errors</a></li>
|
<li><a href="#orgd8e9e69">2.1. Checking errors</a></li>
|
||||||
<li><a href="#org1bae1d3">2.2. Computing an atomic orbital on a grid</a></li>
|
<li><a href="#org9ae918c">2.2. Computing an atomic orbital on a grid</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
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</div>
|
||||||
</div>
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</div>
|
||||||
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|
||||||
<div id="outline-container-orgde2ea49" class="outline-2">
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<div id="outline-container-org3095178" class="outline-2">
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||||||
<h2 id="orgde2ea49"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
<h2 id="org3095178"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The focal point of this example is the numerical evaluation of the overlap
|
The focal point of this example is the numerical evaluation of the overlap
|
||||||
@ -417,8 +417,8 @@ code.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfc9d0b0" class="outline-3">
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<div id="outline-container-orge40be8a" class="outline-3">
|
||||||
<h3 id="orgfc9d0b0"><span class="section-number-3">1.1</span> Python</h3>
|
<h3 id="orge40be8a"><span class="section-number-3">1.1</span> Python</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
In this example, we will compute numerically the overlap
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0c2d19e" class="outline-3">
|
<div id="outline-container-org626883b" class="outline-3">
|
||||||
<h3 id="org0c2d19e"><span class="section-number-3">1.2</span> C</h3>
|
<h3 id="org626883b"><span class="section-number-3">1.2</span> C</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
In this example, electron-nucleus cusp fitting is added.
|
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>
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||||||
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|
||||||
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|
||||||
<div id="outline-container-orgd28ad7f" class="outline-3">
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<div id="outline-container-orgfabcc9a" class="outline-3">
|
||||||
<h3 id="orgd28ad7f"><span class="section-number-3">1.3</span> Fortran</h3>
|
<h3 id="orgfabcc9a"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
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<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
Here is the same piece of code translated in Fortran
|
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>
|
||||||
</div>
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</div>
|
||||||
<div id="outline-container-org891c19b" class="outline-2">
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<div id="outline-container-org9c9b599" class="outline-2">
|
||||||
<h2 id="org891c19b"><span class="section-number-2">2</span> Fortran</h2>
|
<h2 id="org9c9b599"><span class="section-number-2">2</span> Fortran</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf845a1d" class="outline-3">
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<div id="outline-container-orgd8e9e69" class="outline-3">
|
||||||
<h3 id="orgf845a1d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
<h3 id="orgd8e9e69"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
All QMCkl functions return an error code. A convenient way to handle
|
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>
|
</p>
|
||||||
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|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90" id="org7c57c79"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
<pre class="src src-f90" id="org70adb77"><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;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1bae1d3" class="outline-3">
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<div id="outline-container-org9ae918c" class="outline-3">
|
||||||
<h3 id="org1bae1d3"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
<h3 id="org9ae918c"><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">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following program, in Fortran, computes the values of an atomic
|
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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
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|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:59 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Local Energy</title>
|
<title>Local Energy</title>
|
||||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc7c6bcc">1. Context</a>
|
<li><a href="#orgd7f93ee">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org075d09d">1.1. Data structure</a></li>
|
<li><a href="#orgbf71392">1.1. Data structure</a></li>
|
||||||
<li><a href="#org523496f">1.2. Access functions</a></li>
|
<li><a href="#org21c1ab6">1.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgad13a4a">2. Computation</a>
|
<li><a href="#orgbb9f6ae">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6c8fc90">2.1. Kinetic energy</a>
|
<li><a href="#org280746c">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org10752c0">2.1.1. Get</a></li>
|
<li><a href="#orga01f700">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgf5f0e84">2.1.2. Provide</a></li>
|
<li><a href="#org8e4be8a">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org5e0987a">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#org239b3eb">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#org05417fb">2.1.4. Test</a></li>
|
<li><a href="#org2440b77">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgdf58398">2.2. Potential energy</a>
|
<li><a href="#orga2e1d54">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgee47631">2.2.1. Get</a></li>
|
<li><a href="#org4255666">2.2.1. Get</a></li>
|
||||||
<li><a href="#orge688ba0">2.2.2. Provide</a></li>
|
<li><a href="#orgb76f052">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgf55a6bd">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#org3a079cf">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#org37c8b46">2.2.4. Test</a></li>
|
<li><a href="#org5c67fc7">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1a21175">2.3. Local energy</a>
|
<li><a href="#org73a87d2">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7f4abd7">2.3.1. Get</a></li>
|
<li><a href="#org52a1e2d">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgc4b9da9">2.3.2. Provide</a></li>
|
<li><a href="#org8d2e1e2">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org3678c6d">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org299b163">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#orge0cefc5">2.3.4. Test</a></li>
|
<li><a href="#orge488605">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org87bd596">2.4. Drift vector</a>
|
<li><a href="#org8cc1761">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4320bec">2.4.1. Get</a></li>
|
<li><a href="#orgfad9c09">2.4.1. Get</a></li>
|
||||||
<li><a href="#org69b3ad8">2.4.2. Provide</a></li>
|
<li><a href="#org5c18d13">2.4.2. Provide</a></li>
|
||||||
<li><a href="#orgb51ec68">2.4.3. Compute drift vector</a></li>
|
<li><a href="#org48190e6">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#orgf128180">2.4.4. Test</a></li>
|
<li><a href="#orgeceab13">2.4.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc7c6bcc" class="outline-2">
|
<div id="outline-container-orgd7f93ee" class="outline-2">
|
||||||
<h2 id="orgc7c6bcc"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgd7f93ee"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
@ -466,8 +466,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org075d09d" class="outline-3">
|
<div id="outline-container-orgbf71392" class="outline-3">
|
||||||
<h3 id="org075d09d"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgbf71392"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org523496f" class="outline-3">
|
<div id="outline-container-org21c1ab6" class="outline-3">
|
||||||
<h3 id="org523496f"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org21c1ab6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data for the local energy have been provided, the following
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgad13a4a" class="outline-2">
|
<div id="outline-container-orgbb9f6ae" class="outline-2">
|
||||||
<h2 id="orgad13a4a"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgbb9f6ae"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org6c8fc90" class="outline-3">
|
<div id="outline-container-org280746c" class="outline-3">
|
||||||
<h3 id="org6c8fc90"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="org280746c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
Where the kinetic energy is given as:
|
Where the kinetic energy is given as:
|
||||||
@ -546,8 +546,8 @@ case is given as follows:
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org10752c0" class="outline-4">
|
<div id="outline-container-orga01f700" class="outline-4">
|
||||||
<h4 id="org10752c0"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orga01f700"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf5f0e84" class="outline-4">
|
<div id="outline-container-org8e4be8a" class="outline-4">
|
||||||
<h4 id="orgf5f0e84"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org8e4be8a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5e0987a" class="outline-4">
|
<div id="outline-container-org239b3eb" class="outline-4">
|
||||||
<h4 id="org5e0987a"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="org239b3eb"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<table id="orgbb6c388" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3dce870" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -792,12 +792,12 @@ case is given as follows:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org05417fb" class="outline-4">
|
<div id="outline-container-org2440b77" class="outline-4">
|
||||||
<h4 id="org05417fb"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="org2440b77"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgdf58398" class="outline-3">
|
<div id="outline-container-orga2e1d54" class="outline-3">
|
||||||
<h3 id="orgdf58398"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="orga2e1d54"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The potential energy is the sum of all the following terms
|
The potential energy is the sum of all the following terms
|
||||||
@ -833,8 +833,8 @@ contributions.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgee47631" class="outline-4">
|
<div id="outline-container-org4255666" class="outline-4">
|
||||||
<h4 id="orgee47631"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org4255666"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge688ba0" class="outline-4">
|
<div id="outline-container-orgb76f052" class="outline-4">
|
||||||
<h4 id="orge688ba0"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgb76f052"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf55a6bd" class="outline-4">
|
<div id="outline-container-org3a079cf" class="outline-4">
|
||||||
<h4 id="orgf55a6bd"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="org3a079cf"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<table id="orga9c8146" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0cc7b3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -977,12 +977,12 @@ contributions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37c8b46" class="outline-4">
|
<div id="outline-container-org5c67fc7" class="outline-4">
|
||||||
<h4 id="org37c8b46"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="org5c67fc7"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org1a21175" class="outline-3">
|
<div id="outline-container-org73a87d2" class="outline-3">
|
||||||
<h3 id="org1a21175"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="org73a87d2"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
The local energy is the sum of kinetic and potential energies.
|
The local energy is the sum of kinetic and potential energies.
|
||||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org7f4abd7" class="outline-4">
|
<div id="outline-container-org52a1e2d" class="outline-4">
|
||||||
<h4 id="org7f4abd7"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org52a1e2d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc4b9da9" class="outline-4">
|
<div id="outline-container-org8d2e1e2" class="outline-4">
|
||||||
<h4 id="orgc4b9da9"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org8d2e1e2"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3678c6d" class="outline-4">
|
<div id="outline-container-org299b163" class="outline-4">
|
||||||
<h4 id="org3678c6d"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org299b163"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<table id="org4c85743" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf107a0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge0cefc5" class="outline-4">
|
<div id="outline-container-orge488605" class="outline-4">
|
||||||
<h4 id="orge0cefc5"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="orge488605"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org87bd596" class="outline-3">
|
<div id="outline-container-org8cc1761" class="outline-3">
|
||||||
<h3 id="org87bd596"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="org8cc1761"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
The drift vector is calculated as the ration of the gradient
|
The drift vector is calculated as the ration of the gradient
|
||||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4320bec" class="outline-4">
|
<div id="outline-container-orgfad9c09" class="outline-4">
|
||||||
<h4 id="org4320bec"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="orgfad9c09"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org69b3ad8" class="outline-4">
|
<div id="outline-container-org5c18d13" class="outline-4">
|
||||||
<h4 id="org69b3ad8"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="org5c18d13"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb51ec68" class="outline-4">
|
<div id="outline-container-org48190e6" class="outline-4">
|
||||||
<h4 id="orgb51ec68"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="org48190e6"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-3">
|
<div class="outline-text-4" id="text-2-4-3">
|
||||||
<table id="orgbf16997" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7dd7b43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf128180" class="outline-4">
|
<div id="outline-container-orgeceab13" class="outline-4">
|
||||||
<h4 id="orgf128180"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="orgeceab13"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:58 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Memory management</title>
|
<title>Memory management</title>
|
||||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3c779ee">1. Memory data structure for the context</a></li>
|
<li><a href="#orgf4bc2cb">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#org2c13670">2. Passing info to allocation routines</a></li>
|
<li><a href="#orgcc1f681">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#org2d56a7a">3. Allocation/deallocation functions</a></li>
|
<li><a href="#org90e0979">3. Allocation/deallocation functions</a></li>
|
||||||
<li><a href="#orga40b830">4. Get the size of a memory block</a></li>
|
<li><a href="#org2a69f92">4. Get the size of a memory block</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3c779ee" class="outline-2">
|
<div id="outline-container-orgf4bc2cb" class="outline-2">
|
||||||
<h2 id="org3c779ee"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="orgf4bc2cb"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Every time a new block of memory is allocated, the information
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2c13670" class="outline-2">
|
<div id="outline-container-orgcc1f681" class="outline-2">
|
||||||
<h2 id="org2c13670"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="orgcc1f681"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
Passing information to the allocation routine should be done by
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2d56a7a" class="outline-2">
|
<div id="outline-container-org90e0979" class="outline-2">
|
||||||
<h2 id="org2d56a7a"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="org90e0979"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Memory allocation inside the library should be done with
|
Memory allocation inside the library should be done with
|
||||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga40b830" class="outline-2">
|
<div id="outline-container-org2a69f92" class="outline-2">
|
||||||
<h2 id="orga40b830"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
<h2 id="org2a69f92"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:58</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
202
qmckl_mo.html
202
qmckl_mo.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:58 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Molecular Orbitals</title>
|
<title>Molecular Orbitals</title>
|
||||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org54269bb">1. Context</a>
|
<li><a href="#org92dd6d6">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org16d68c0">1.1. Data structure</a></li>
|
<li><a href="#org7c9911c">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgdd11664">1.2. Initialization functions</a></li>
|
<li><a href="#org8b4483c">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org3e3d9c8">1.3. Cusp adjsutment functions</a></li>
|
<li><a href="#org0a17ec5">1.3. Cusp adjsutment functions</a></li>
|
||||||
<li><a href="#org11c70fb">1.4. Access functions</a>
|
<li><a href="#orga16aa10">1.4. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org27858ae">1.4.1. Fortran interfaces</a></li>
|
<li><a href="#orgf5c974b">1.4.1. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge10ebc5">1.5. Update</a>
|
<li><a href="#orgff1ddef">1.5. Update</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4407889">1.5.1. Fortran interface</a></li>
|
<li><a href="#org87b8599">1.5.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb331199">2. Computation</a>
|
<li><a href="#org8ce2c55">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgffc1d12">2.1. Parameters of the cusp-correction functions</a></li>
|
<li><a href="#orgff2a920">2.1. Parameters of the cusp-correction functions</a></li>
|
||||||
<li><a href="#org60853e2">2.2. Computation of MOs: values only</a>
|
<li><a href="#org4fc1e2a">2.2. Computation of MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2a6fe25">2.2.1. Get</a></li>
|
<li><a href="#org92dda0a">2.2.1. Get</a></li>
|
||||||
<li><a href="#org8353a9e">2.2.2. Provide</a></li>
|
<li><a href="#org4921142">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org53aa65f">2.2.3. Compute</a></li>
|
<li><a href="#org9f5a16d">2.2.3. Compute</a></li>
|
||||||
<li><a href="#org35dd3f8">2.2.4. HPC version</a>
|
<li><a href="#org97cb598">2.2.4. HPC version</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga2df328">2.2.4.1. Single-precision</a></li>
|
<li><a href="#org0400d2c">2.2.4.1. Single-precision</a></li>
|
||||||
<li><a href="#org307a75d">2.2.4.2. Double-precision</a></li>
|
<li><a href="#org040eb9e">2.2.4.2. Double-precision</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org03bb6a3">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
<li><a href="#orgbc9843c">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org292349a">2.3.1. Get</a></li>
|
<li><a href="#org6efdfa2">2.3.1. Get</a></li>
|
||||||
<li><a href="#org62b900d">2.3.2. Provide</a></li>
|
<li><a href="#orgefb8a6b">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org90809de">2.3.3. Compute</a></li>
|
<li><a href="#org31b1d46">2.3.3. Compute</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2adbdc2">2.4. Computation of cusp-corrected MOs: values only</a>
|
<li><a href="#org70cf14d">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org11dd327">2.4.1. Compute</a></li>
|
<li><a href="#orgaf644da">2.4.1. Compute</a></li>
|
||||||
<li><a href="#orgdc4f890">2.4.2. HPC version</a></li>
|
<li><a href="#orgfca7aad">2.4.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7c2b337">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
<li><a href="#orgec07d38">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgaeee6b8">2.5.1. Compute</a></li>
|
<li><a href="#orgf9e7844">2.5.1. Compute</a></li>
|
||||||
<li><a href="#org8dd36c8">2.5.2. HPC version</a></li>
|
<li><a href="#org0cd50ea">2.5.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org17f108e">2.6. Rescaling of MO coefficients</a>
|
<li><a href="#org61d7575">2.6. Rescaling of MO coefficients</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0c3380c">2.6.1. Fortran interface</a></li>
|
<li><a href="#org31dcec4">2.6.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge28760f">2.7. Test</a></li>
|
<li><a href="#orgb8d9e36">2.7. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org54269bb" class="outline-2">
|
<div id="outline-container-org92dd6d6" class="outline-2">
|
||||||
<h2 id="org54269bb"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org92dd6d6"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
@ -490,8 +490,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org16d68c0" class="outline-3">
|
<div id="outline-container-org7c9911c" class="outline-3">
|
||||||
<h3 id="org16d68c0"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org7c9911c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdd11664" class="outline-3">
|
<div id="outline-container-org8b4483c" class="outline-3">
|
||||||
<h3 id="orgdd11664"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="org8b4483c"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3e3d9c8" class="outline-3">
|
<div id="outline-container-org0a17ec5" class="outline-3">
|
||||||
<h3 id="org3e3d9c8"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
<h3 id="org0a17ec5"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To activate the cusp adjustment, the user must enter the radius of
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org11c70fb" class="outline-3">
|
<div id="outline-container-orga16aa10" class="outline-3">
|
||||||
<h3 id="org11c70fb"><span class="section-number-3">1.4</span> Access functions</h3>
|
<h3 id="orga16aa10"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
When all the data for the AOs have been provided, the following
|
When all the data for the AOs have been provided, the following
|
||||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org27858ae" class="outline-4">
|
<div id="outline-container-orgf5c974b" class="outline-4">
|
||||||
<h4 id="org27858ae"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
<h4 id="orgf5c974b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge10ebc5" class="outline-3">
|
<div id="outline-container-orgff1ddef" class="outline-3">
|
||||||
<h3 id="orge10ebc5"><span class="section-number-3">1.5</span> Update</h3>
|
<h3 id="orgff1ddef"><span class="section-number-3">1.5</span> Update</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4407889" class="outline-4">
|
<div id="outline-container-org87b8599" class="outline-4">
|
||||||
<h4 id="org4407889"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
<h4 id="org87b8599"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb331199" class="outline-2">
|
<div id="outline-container-org8ce2c55" class="outline-2">
|
||||||
<h2 id="orgb331199"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org8ce2c55"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgffc1d12" class="outline-3">
|
<div id="outline-container-orgff2a920" class="outline-3">
|
||||||
<h3 id="orgffc1d12"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
<h3 id="orgff2a920"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org60853e2" class="outline-3">
|
<div id="outline-container-org4fc1e2a" class="outline-3">
|
||||||
<h3 id="org60853e2"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
<h3 id="org4fc1e2a"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2a6fe25" class="outline-4">
|
<div id="outline-container-org92dda0a" class="outline-4">
|
||||||
<h4 id="org2a6fe25"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org92dda0a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8353a9e" class="outline-4">
|
<div id="outline-container-org4921142" class="outline-4">
|
||||||
<h4 id="org8353a9e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org4921142"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org53aa65f" class="outline-4">
|
<div id="outline-container-org9f5a16d" class="outline-4">
|
||||||
<h4 id="org53aa65f"><span class="section-number-4">2.2.3</span> Compute</h4>
|
<h4 id="org9f5a16d"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<table id="org12cd429" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8ac978b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org35dd3f8" class="outline-4">
|
<div id="outline-container-org97cb598" class="outline-4">
|
||||||
<h4 id="org35dd3f8"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
<h4 id="org97cb598"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-4">
|
<div class="outline-text-4" id="text-2-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orga2df328" class="outline-5">
|
<div id="outline-container-org0400d2c" class="outline-5">
|
||||||
<h5 id="orga2df328"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
<h5 id="org0400d2c"><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="outline-text-5" id="text-2-2-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -974,7 +974,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num*ao_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num*ao_num ; ++i) {
|
||||||
coefficient_t_sp[i] = (<span style="color: #228b22;">float</span>) <span style="color: #228b22;">coefficient_t</span>[i];
|
coefficient_t_sp[i] = (<span style="color: #228b22;">float</span>) <span style="color: #228b22;">coefficient_t</span>[i];
|
||||||
}
|
}
|
||||||
@ -1031,7 +1030,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl_sp[i] = vgl_sp[i] +
|
vgl_sp[i] = vgl_sp[i] +
|
||||||
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
||||||
@ -1046,7 +1044,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl_sp[i] = vgl_sp[i] + ck[i] * a1;
|
vgl_sp[i] = vgl_sp[i] + ck[i] * a1;
|
||||||
}
|
}
|
||||||
@ -1055,7 +1052,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] = (<span style="color: #228b22;">double</span>) vgl_sp[i];
|
vgl1[i] = (<span style="color: #228b22;">double</span>) vgl_sp[i];
|
||||||
}
|
}
|
||||||
@ -1073,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org307a75d" class="outline-5">
|
<div id="outline-container-org040eb9e" class="outline-5">
|
||||||
<h5 id="org307a75d"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
<h5 id="org040eb9e"><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="outline-text-5" id="text-2-2-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1159,7 +1155,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] = vgl1[i] +
|
vgl1[i] = vgl1[i] +
|
||||||
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
||||||
@ -1174,7 +1169,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] = vgl1[i] + ck[i] * a1;
|
vgl1[i] = vgl1[i] + ck[i] * a1;
|
||||||
}
|
}
|
||||||
@ -1193,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org03bb6a3" class="outline-3">
|
<div id="outline-container-orgbc9843c" class="outline-3">
|
||||||
<h3 id="org03bb6a3"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
<h3 id="orgbc9843c"><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 class="outline-text-3" id="text-2-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org292349a" class="outline-4">
|
<div id="outline-container-org6efdfa2" class="outline-4">
|
||||||
<h4 id="org292349a"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org6efdfa2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1222,8 +1216,8 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org62b900d" class="outline-4">
|
<div id="outline-container-orgefb8a6b" class="outline-4">
|
||||||
<h4 id="org62b900d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="orgefb8a6b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-2">
|
<div class="outline-text-4" id="text-2-3-2">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -1307,10 +1301,10 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org90809de" class="outline-4">
|
<div id="outline-container-org31b1d46" class="outline-4">
|
||||||
<h4 id="org90809de"><span class="section-number-4">2.3.3</span> Compute</h4>
|
<h4 id="org31b1d46"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<table id="orgbe5ee68" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd1f07c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1484,14 +1478,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2adbdc2" class="outline-3">
|
<div id="outline-container-org70cf14d" class="outline-3">
|
||||||
<h3 id="org2adbdc2"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
<h3 id="org70cf14d"><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 class="outline-text-3" id="text-2-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org11dd327" class="outline-4">
|
<div id="outline-container-orgaf644da" class="outline-4">
|
||||||
<h4 id="org11dd327"><span class="section-number-4">2.4.1</span> Compute</h4>
|
<h4 id="orgaf644da"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<table id="org4d16c36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6fa55a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1730,8 +1724,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdc4f890" class="outline-4">
|
<div id="outline-container-orgfca7aad" class="outline-4">
|
||||||
<h4 id="orgdc4f890"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
<h4 id="orgfca7aad"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-2">
|
<div class="outline-text-4" id="text-2-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1829,7 +1823,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
||||||
}
|
}
|
||||||
@ -1842,7 +1835,6 @@ IVDEP
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] = vgl1[i] + ck[i] * a1;
|
vgl1[i] = vgl1[i] + ck[i] * a1;
|
||||||
}
|
}
|
||||||
@ -1871,14 +1863,14 @@ IVDEP
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7c2b337" class="outline-3">
|
<div id="outline-container-orgec07d38" class="outline-3">
|
||||||
<h3 id="org7c2b337"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
<h3 id="orgec07d38"><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 class="outline-text-3" id="text-2-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgaeee6b8" class="outline-4">
|
<div id="outline-container-orgf9e7844" class="outline-4">
|
||||||
<h4 id="orgaeee6b8"><span class="section-number-4">2.5.1</span> Compute</h4>
|
<h4 id="orgf9e7844"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-1">
|
<div class="outline-text-4" id="text-2-5-1">
|
||||||
<table id="org5c8b9ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga806d18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2174,8 +2166,8 @@ IVDEP
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8dd36c8" class="outline-4">
|
<div id="outline-container-org0cd50ea" class="outline-4">
|
||||||
<h4 id="org8dd36c8"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
<h4 id="org0cd50ea"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-2">
|
<div class="outline-text-4" id="text-2-5-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -2304,7 +2296,6 @@ IVDEP
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
||||||
vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
|
vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
|
||||||
@ -2325,7 +2316,6 @@ IVDEP
|
|||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||||
<span style="color: #483d8b;"> #pragma</span> omp simd
|
<span style="color: #483d8b;"> #pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
IVDEP
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] = vgl1[i] + ck[i] * a1;
|
vgl1[i] = vgl1[i] + ck[i] * a1;
|
||||||
vgl2[i] = vgl2[i] + ck[i] * a2;
|
vgl2[i] = vgl2[i] + ck[i] * a2;
|
||||||
@ -2376,8 +2366,8 @@ IVDEP
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org17f108e" class="outline-3">
|
<div id="outline-container-org61d7575" class="outline-3">
|
||||||
<h3 id="org17f108e"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
<h3 id="org61d7575"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
When evaluating Slater determinants, the value of the determinants
|
When evaluating Slater determinants, the value of the determinants
|
||||||
@ -2394,19 +2384,19 @@ correct range.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0c3380c" class="outline-4">
|
<div id="outline-container-org31dcec4" class="outline-4">
|
||||||
<h4 id="org0c3380c"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
<h4 id="org31dcec4"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge28760f" class="outline-3">
|
<div id="outline-container-orgb8d9e36" class="outline-3">
|
||||||
<h3 id="orge28760f"><span class="section-number-3">2.7</span> Test</h3>
|
<h3 id="orgb8d9e36"><span class="section-number-3">2.7</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:58</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:59 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Nucleus</title>
|
<title>Nucleus</title>
|
||||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0b3b50a">1. Context</a>
|
<li><a href="#org57aa8be">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf58ff5a">1.1. Data structure</a></li>
|
<li><a href="#org2b4e01f">1.1. Data structure</a></li>
|
||||||
<li><a href="#org2bf2bc9">1.2. Access functions</a></li>
|
<li><a href="#orgc9dfb78">1.2. Access functions</a></li>
|
||||||
<li><a href="#orge88b37b">1.3. Initialization functions</a></li>
|
<li><a href="#orge25f04a">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org385a4f5">1.4. Test</a></li>
|
<li><a href="#org4b09229">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcc27b54">2. Computation</a>
|
<li><a href="#orgdf4396e">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc4e5a2d">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#org72935a3">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8b00de6">2.1.1. Get</a></li>
|
<li><a href="#org13478a4">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgc48638d">2.1.2. Compute</a></li>
|
<li><a href="#orgecb1f6e">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgda42760">2.1.3. Test</a></li>
|
<li><a href="#org03dcbe8">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1bd5f89">2.2. Nuclear repulsion energy</a>
|
<li><a href="#org54d3bb0">2.2. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org518e2ee">2.2.1. Get</a></li>
|
<li><a href="#orga1f138d">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgc576e2d">2.2.2. Compute</a></li>
|
<li><a href="#org3d95cf4">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org145e4d2">2.2.3. Test</a></li>
|
<li><a href="#org2675f1c">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b3b50a" class="outline-2">
|
<div id="outline-container-org57aa8be" class="outline-2">
|
||||||
<h2 id="org0b3b50a"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org57aa8be"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
@ -474,8 +474,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf58ff5a" class="outline-3">
|
<div id="outline-container-org2b4e01f" class="outline-3">
|
||||||
<h3 id="orgf58ff5a"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org2b4e01f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2bf2bc9" class="outline-3">
|
<div id="outline-container-orgc9dfb78" class="outline-3">
|
||||||
<h3 id="org2bf2bc9"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgc9dfb78"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data relative to nuclei have been set, the following
|
When all the data relative to nuclei have been set, the following
|
||||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge88b37b" class="outline-3">
|
<div id="outline-container-orge25f04a" class="outline-3">
|
||||||
<h3 id="orge88b37b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orge25f04a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To set the data relative to the nuclei in the context, the
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org385a4f5" class="outline-3">
|
<div id="outline-container-org4b09229" class="outline-3">
|
||||||
<h3 id="org385a4f5"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org4b09229"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<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;
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcc27b54" class="outline-2">
|
<div id="outline-container-orgdf4396e" class="outline-2">
|
||||||
<h2 id="orgcc27b54"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgdf4396e"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
@ -675,12 +675,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc4e5a2d" class="outline-3">
|
<div id="outline-container-org72935a3" class="outline-3">
|
||||||
<h3 id="orgc4e5a2d"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="org72935a3"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8b00de6" class="outline-4">
|
<div id="outline-container-org13478a4" class="outline-4">
|
||||||
<h4 id="org8b00de6"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org13478a4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -692,10 +692,10 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc48638d" class="outline-4">
|
<div id="outline-container-orgecb1f6e" class="outline-4">
|
||||||
<h4 id="orgc48638d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgecb1f6e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="orgde3daf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge657a2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -773,8 +773,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgda42760" class="outline-4">
|
<div id="outline-container-org03dcbe8" class="outline-4">
|
||||||
<h4 id="orgda42760"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org03dcbe8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1bd5f89" class="outline-3">
|
<div id="outline-container-org54d3bb0" class="outline-3">
|
||||||
<h3 id="org1bd5f89"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
<h3 id="org54d3bb0"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
\[
|
\[
|
||||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org518e2ee" class="outline-4">
|
<div id="outline-container-orga1f138d" class="outline-4">
|
||||||
<h4 id="org518e2ee"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orga1f138d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc576e2d" class="outline-4">
|
<div id="outline-container-org3d95cf4" class="outline-4">
|
||||||
<h4 id="orgc576e2d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org3d95cf4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<table id="org19fadcb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge82eb66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org145e4d2" class="outline-4">
|
<div id="outline-container-org2675f1c" class="outline-4">
|
||||||
<h4 id="org145e4d2"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org2675f1c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:58 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>‎</title>
|
<title>‎</title>
|
||||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org37dd0bf">1. Control of the numerical precision</a></li>
|
<li><a href="#orgdc8a964">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org785d28b">2. Precision</a></li>
|
<li><a href="#org68ab3af">2. Precision</a></li>
|
||||||
<li><a href="#orgf8fa73f">3. Range</a></li>
|
<li><a href="#orga1acaa1">3. Range</a></li>
|
||||||
<li><a href="#orgdefc4df">4. Helper functions</a>
|
<li><a href="#org546aae2">4. Helper functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge840eb2">4.1. Epsilon</a></li>
|
<li><a href="#org902f340">4.1. Epsilon</a></li>
|
||||||
<li><a href="#orge14d0cb">4.2. Testing the number of unchanged bits</a></li>
|
<li><a href="#orgbf066c1">4.2. Testing the number of unchanged bits</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1816378">5. Approximate functions</a>
|
<li><a href="#org264e7fe">5. Approximate functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org827906c">5.1. Exponential</a></li>
|
<li><a href="#org17b2fe5">5.1. Exponential</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
|||||||
3+TITLE: Numerical precision
|
3+TITLE: Numerical precision
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div id="outline-container-org37dd0bf" class="outline-2">
|
<div id="outline-container-orgdc8a964" class="outline-2">
|
||||||
<h2 id="org37dd0bf"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="orgdc8a964"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Controlling numerical precision enables optimizations. Here, the
|
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.
|
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org22a63e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0fcab28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org785d28b" class="outline-2">
|
<div id="outline-container-org68ab3af" class="outline-2">
|
||||||
<h2 id="org785d28b"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org68ab3af"><span class="section-number-2">2</span> Precision</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf8fa73f" class="outline-2">
|
<div id="outline-container-orga1acaa1" class="outline-2">
|
||||||
<h2 id="orgf8fa73f"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="orga1acaa1"><span class="section-number-2">3</span> Range</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
<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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgdefc4df" class="outline-2">
|
<div id="outline-container-org546aae2" class="outline-2">
|
||||||
<h2 id="orgdefc4df"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org546aae2"><span class="section-number-2">4</span> Helper functions</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge840eb2" class="outline-3">
|
<div id="outline-container-org902f340" class="outline-3">
|
||||||
<h3 id="orge840eb2"><span class="section-number-3">4.1</span> Epsilon</h3>
|
<h3 id="org902f340"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
<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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge14d0cb" class="outline-3">
|
<div id="outline-container-orgbf066c1" class="outline-3">
|
||||||
<h3 id="orge14d0cb"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
<h3 id="orgbf066c1"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||||
<div class="outline-text-3" id="text-4-2">
|
<div class="outline-text-3" id="text-4-2">
|
||||||
<p>
|
<p>
|
||||||
To test that a given approximation keeps a given number of bits
|
To test that a given approximation keeps a given number of bits
|
||||||
@ -681,12 +681,12 @@ numbers differ.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1816378" class="outline-2">
|
<div id="outline-container-org264e7fe" class="outline-2">
|
||||||
<h2 id="org1816378"><span class="section-number-2">5</span> Approximate functions</h2>
|
<h2 id="org264e7fe"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org827906c" class="outline-3">
|
<div id="outline-container-org17b2fe5" class="outline-3">
|
||||||
<h3 id="org827906c"><span class="section-number-3">5.1</span> Exponential</h3>
|
<h3 id="org17b2fe5"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<p>
|
<p>
|
||||||
Fast exponential function, adapted from Johan Rade's implementation
|
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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:58</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:59 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Point</title>
|
<title>Point</title>
|
||||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd4b958c">1. Context</a>
|
<li><a href="#org295afea">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9ab2816">1.1. Data structure</a></li>
|
<li><a href="#orge45c0fc">1.1. Data structure</a></li>
|
||||||
<li><a href="#org2b4be68">1.2. Access functions</a>
|
<li><a href="#org84d62f3">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org693993d">1.2.1. Number of points</a></li>
|
<li><a href="#org61a611f">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#org92e691e">1.2.2. Point coordinates</a></li>
|
<li><a href="#org6f7a7f7">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5094fb0">1.3. Initialization functions</a></li>
|
<li><a href="#orge235537">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgeadfd0a">1.4. Test</a></li>
|
<li><a href="#org90891a3">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd4b958c" class="outline-2">
|
<div id="outline-container-org295afea" class="outline-2">
|
||||||
<h2 id="orgd4b958c"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org295afea"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9ab2816" class="outline-3">
|
<div id="outline-container-orge45c0fc" class="outline-3">
|
||||||
<h3 id="org9ab2816"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orge45c0fc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2b4be68" class="outline-3">
|
<div id="outline-container-org84d62f3" class="outline-3">
|
||||||
<h3 id="org2b4be68"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org84d62f3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org693993d" class="outline-4">
|
<div id="outline-container-org61a611f" class="outline-4">
|
||||||
<h4 id="org693993d"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="org61a611f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-1">
|
<div class="outline-text-4" id="text-1-2-1">
|
||||||
<p>
|
<p>
|
||||||
Returns the number of points stored in the context.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org92e691e" class="outline-4">
|
<div id="outline-container-org6f7a7f7" class="outline-4">
|
||||||
<h4 id="org92e691e"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="org6f7a7f7"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-2">
|
<div class="outline-text-4" id="text-1-2-2">
|
||||||
<p>
|
<p>
|
||||||
Returns the point coordinates as sequences of (x,y,z).
|
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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org5094fb0" class="outline-3">
|
<div id="outline-container-orge235537" class="outline-3">
|
||||||
<h3 id="org5094fb0"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orge235537"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
When the data is set in the context, if the arrays are large
|
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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgeadfd0a" class="outline-3">
|
<div id="outline-container-org90891a3" class="outline-3">
|
||||||
<h3 id="orgeadfd0a"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org90891a3"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:59 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Sherman-Morrison-Woodbury</title>
|
<title>Sherman-Morrison-Woodbury</title>
|
||||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org65dd461">1. Headers</a></li>
|
<li><a href="#orgaf7d8a9">1. Headers</a></li>
|
||||||
<li><a href="#orgca672c4">2. Naïve Sherman-Morrison</a>
|
<li><a href="#orgffc5a0c">2. Naïve Sherman-Morrison</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6e87e0f">2.1. <code>qmckl_sm_naive</code></a>
|
<li><a href="#orgefbf34b">2.1. <code>qmckl_sm_naive</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org00c64f0">2.1.1. Introduction</a></li>
|
<li><a href="#orge0fb80e">2.1.1. Introduction</a></li>
|
||||||
<li><a href="#org623fd6c">2.1.2. API</a></li>
|
<li><a href="#org3d071ce">2.1.2. API</a></li>
|
||||||
<li><a href="#org66e5462">2.1.3. Requirements</a></li>
|
<li><a href="#org5f86622">2.1.3. Requirements</a></li>
|
||||||
<li><a href="#org2f99f0b">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orge995608">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbfa0d1f">2.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#orgf9ce0c3">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org096092d">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org8e83f5c">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org9194f2f">2.1.6. C sources</a></li>
|
<li><a href="#orgba83b99">2.1.6. C sources</a></li>
|
||||||
<li><a href="#orgcde35cb">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org965e449">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orga758a8c">2.1.8. Performance</a></li>
|
<li><a href="#orgc9cff04">2.1.8. Performance</a></li>
|
||||||
<li><a href="#org03ed7e2">2.1.9. Tests</a></li>
|
<li><a href="#org5e5de66">2.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org582959b">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
<li><a href="#orgace887c">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org87c1413">3.1. <code>qmckl_sm_splitting_core</code></a>
|
<li><a href="#org01593f7">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga6b6715">3.1.1. Introduction</a></li>
|
<li><a href="#org135894c">3.1.1. Introduction</a></li>
|
||||||
<li><a href="#org9e94e21">3.1.2. API</a></li>
|
<li><a href="#org13658e5">3.1.2. API</a></li>
|
||||||
<li><a href="#orge2aa481">3.1.3. Requirements</a></li>
|
<li><a href="#org15d332d">3.1.3. Requirements</a></li>
|
||||||
<li><a href="#org922d433">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org9934e2d">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org056fc56">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#orga319fe3">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgccbd0e0">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org84613f3">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org65e8818">3.1.6. C sources</a></li>
|
<li><a href="#orgabd17c3">3.1.6. C sources</a></li>
|
||||||
<li><a href="#org3b6efa4">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgb2a4dca">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org21ec6f0">3.1.8. Performance</a></li>
|
<li><a href="#org92734d2">3.1.8. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org21a38e6">4. Woodbury 2x2</a>
|
<li><a href="#orgb666a6f">4. Woodbury 2x2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcd99358">4.1. <code>qmckl_woodbury_2x2</code></a>
|
<li><a href="#org3c9e1b4">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfea12a8">4.1.1. Introduction</a></li>
|
<li><a href="#org87091c7">4.1.1. Introduction</a></li>
|
||||||
<li><a href="#org21ff15e">4.1.2. API</a></li>
|
<li><a href="#org3c09866">4.1.2. API</a></li>
|
||||||
<li><a href="#org4f5aa2c">4.1.3. Requirements</a></li>
|
<li><a href="#org339b301">4.1.3. Requirements</a></li>
|
||||||
<li><a href="#org4760f55">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org546a0b0">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge5527b6">4.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#orgc404415">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfbb1b46">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgdec2095">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgcb75068">4.1.6. C sources</a></li>
|
<li><a href="#orgebff243">4.1.6. C sources</a></li>
|
||||||
<li><a href="#orgf6f05fc">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org20792f1">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org577bf88">4.1.8. Performance</a></li>
|
<li><a href="#org5cc6952">4.1.8. Performance</a></li>
|
||||||
<li><a href="#org845f1e4">4.1.9. Tests</a></li>
|
<li><a href="#org6731b88">4.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org72fc5df">5. Woodbury 3x3</a>
|
<li><a href="#orgb63c3f7">5. Woodbury 3x3</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbc8f136">5.1. <code>qmckl_woodbury_3x3</code></a>
|
<li><a href="#org04ab5e5">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7914740">5.1.1. Introduction</a></li>
|
<li><a href="#org2ecf772">5.1.1. Introduction</a></li>
|
||||||
<li><a href="#org79cc180">5.1.2. API</a></li>
|
<li><a href="#org69adee9">5.1.2. API</a></li>
|
||||||
<li><a href="#orgf05940e">5.1.3. Requirements</a></li>
|
<li><a href="#org19c710f">5.1.3. Requirements</a></li>
|
||||||
<li><a href="#orgab5c394">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org9fed209">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4a6d16b">5.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#orga4a5daf">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7ea0c1f">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orga882426">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgd52754a">5.1.6. C sources</a></li>
|
<li><a href="#orgb90e03a">5.1.6. C sources</a></li>
|
||||||
<li><a href="#orgc63065e">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org622a407">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org7d46116">5.1.8. Performance</a></li>
|
<li><a href="#orgb175776">5.1.8. Performance</a></li>
|
||||||
<li><a href="#org031a530">5.1.9. Tests</a></li>
|
<li><a href="#org4f5d876">5.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6dc57ea">6. Sherman-Morrison with Slagel Splitting</a>
|
<li><a href="#org53996b6">6. Sherman-Morrison with Slagel Splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8a28501">6.1. <code>qmckl_sm_splitting</code></a>
|
<li><a href="#orgcbc8ef4">6.1. <code>qmckl_sm_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6908058">6.1.1. Introduction</a></li>
|
<li><a href="#orgad18d6d">6.1.1. Introduction</a></li>
|
||||||
<li><a href="#org29261f5">6.1.2. API</a></li>
|
<li><a href="#org7d1f19d">6.1.2. API</a></li>
|
||||||
<li><a href="#org66d7f23">6.1.3. Requirements</a></li>
|
<li><a href="#org768b572">6.1.3. Requirements</a></li>
|
||||||
<li><a href="#org58a93b9">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orgd8e9400">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1671121">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#orgaff35f6">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org035ab21">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org68e49df">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org6807346">6.1.6. C source</a></li>
|
<li><a href="#org721f047">6.1.6. C source</a></li>
|
||||||
<li><a href="#orgfba8ec7">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgdd2f1fd">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orgde8d50e">6.1.8. Performance…</a></li>
|
<li><a href="#org11fb897">6.1.8. Performance…</a></li>
|
||||||
<li><a href="#org07525b2">6.1.9. Test</a></li>
|
<li><a href="#orgebfa35e">6.1.9. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org84f1e9a">7. End of files</a></li>
|
<li><a href="#org4a85bf6">7. End of files</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org65dd461" class="outline-2">
|
<div id="outline-container-orgaf7d8a9" class="outline-2">
|
||||||
<h2 id="org65dd461"><span class="section-number-2">1</span> Headers</h2>
|
<h2 id="orgaf7d8a9"><span class="section-number-2">1</span> Headers</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
<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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgca672c4" class="outline-2">
|
<div id="outline-container-orgffc5a0c" class="outline-2">
|
||||||
<h2 id="orgca672c4"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
<h2 id="orgffc5a0c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org6e87e0f" class="outline-3">
|
<div id="outline-container-orgefbf34b" class="outline-3">
|
||||||
<h3 id="org6e87e0f"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
<h3 id="orgefbf34b"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org00c64f0" class="outline-4">
|
<div id="outline-container-orge0fb80e" class="outline-4">
|
||||||
<h4 id="org00c64f0"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
<h4 id="orge0fb80e"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<p>
|
<p>
|
||||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org623fd6c" class="outline-4">
|
<div id="outline-container-org3d071ce" class="outline-4">
|
||||||
<h4 id="org623fd6c"><span class="section-number-4">2.1.2</span> API</h4>
|
<h4 id="org3d071ce"><span class="section-number-4">2.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="orga6923bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org34d7777" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org66e5462" class="outline-4">
|
<div id="outline-container-org5f86622" class="outline-4">
|
||||||
<h4 id="org66e5462"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
<h4 id="org5f86622"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f99f0b" class="outline-4">
|
<div id="outline-container-orge995608" class="outline-4">
|
||||||
<h4 id="org2f99f0b"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orge995608"><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">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbfa0d1f" class="outline-5">
|
<div id="outline-container-orgf9ce0c3" class="outline-5">
|
||||||
<h5 id="orgbfa0d1f"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="orgf9ce0c3"><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">
|
<div class="outline-text-5" id="text-2-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org096092d" class="outline-4">
|
<div id="outline-container-org8e83f5c" class="outline-4">
|
||||||
<h4 id="org096092d"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org8e83f5c"><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="outline-text-4" id="text-2-1-5">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9194f2f" class="outline-4">
|
<div id="outline-container-orgba83b99" class="outline-4">
|
||||||
<h4 id="org9194f2f"><span class="section-number-4">2.1.6</span> C sources</h4>
|
<h4 id="orgba83b99"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-6">
|
<div class="outline-text-4" id="text-2-1-6">
|
||||||
<p>
|
<p>
|
||||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
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.
|
<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>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org4c24406"><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="orge1766ab"><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;">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;">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,
|
<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.
|
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>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org1d835a7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org1d7df54"><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;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||||
<span style="color: #8b2252;"> const uint64_t N_updates,</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.
|
Python script that generated C switch cases that call individual kernel instances.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org1d80ce3"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgd518589"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: </span>
|
<span style="color: #8b2252;">case {Dim}: </span>
|
||||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||||
<span style="color: #8b2252;"> N_updates,</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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcde35cb" class="outline-4">
|
<div id="outline-container-org965e449" class="outline-4">
|
||||||
<h4 id="orgcde35cb"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org965e449"><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 class="outline-text-4" id="text-2-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga758a8c" class="outline-4">
|
<div id="outline-container-orgc9cff04" class="outline-4">
|
||||||
<h4 id="orga758a8c"><span class="section-number-4">2.1.8</span> Performance</h4>
|
<h4 id="orgc9cff04"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-8">
|
<div class="outline-text-4" id="text-2-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org03ed7e2" class="outline-4">
|
<div id="outline-container-org5e5de66" class="outline-4">
|
||||||
<h4 id="org03ed7e2"><span class="section-number-4">2.1.9</span> Tests</h4>
|
<h4 id="org5e5de66"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-9">
|
<div class="outline-text-4" id="text-2-1-9">
|
||||||
<p>
|
<p>
|
||||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org582959b" class="outline-2">
|
<div id="outline-container-orgace887c" class="outline-2">
|
||||||
<h2 id="org582959b"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
<h2 id="orgace887c"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org87c1413" class="outline-3">
|
<div id="outline-container-org01593f7" class="outline-3">
|
||||||
<h3 id="org87c1413"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
<h3 id="org01593f7"><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 class="outline-text-3" id="text-3-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga6b6715" class="outline-4">
|
<div id="outline-container-org135894c" class="outline-4">
|
||||||
<h4 id="orga6b6715"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
<h4 id="org135894c"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e94e21" class="outline-4">
|
<div id="outline-container-org13658e5" class="outline-4">
|
||||||
<h4 id="org9e94e21"><span class="section-number-4">3.1.2</span> API</h4>
|
<h4 id="org13658e5"><span class="section-number-4">3.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<table id="org839b67f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org36b00f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge2aa481" class="outline-4">
|
<div id="outline-container-org15d332d" class="outline-4">
|
||||||
<h4 id="orge2aa481"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
<h4 id="org15d332d"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>LDS >= 2</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org922d433" class="outline-4">
|
<div id="outline-container-org9934e2d" class="outline-4">
|
||||||
<h4 id="org922d433"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org9934e2d"><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">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org056fc56" class="outline-5">
|
<div id="outline-container-orga319fe3" class="outline-5">
|
||||||
<h5 id="org056fc56"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="orga319fe3"><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">
|
<div class="outline-text-5" id="text-3-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgccbd0e0" class="outline-4">
|
<div id="outline-container-org84613f3" class="outline-4">
|
||||||
<h4 id="orgccbd0e0"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org84613f3"><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="outline-text-4" id="text-3-1-5">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org65e8818" class="outline-4">
|
<div id="outline-container-orgabd17c3" class="outline-4">
|
||||||
<h4 id="org65e8818"><span class="section-number-4">3.1.6</span> C sources</h4>
|
<h4 id="orgabd17c3"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-6">
|
<div class="outline-text-4" id="text-3-1-6">
|
||||||
<div class="org-src-container">
|
<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>(
|
<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>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org6d309e9"><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="org6021f16"><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: #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: #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,
|
<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>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="orgae81c06"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org81a0a5c"><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;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||||
<span style="color: #8b2252;"> uint64_t N_updates,</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>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org401765d"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org084bd41"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> context,</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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3b6efa4" class="outline-4">
|
<div id="outline-container-orgb2a4dca" class="outline-4">
|
||||||
<h4 id="org3b6efa4"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgb2a4dca"><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 class="outline-text-4" id="text-3-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org21ec6f0" class="outline-4">
|
<div id="outline-container-org92734d2" class="outline-4">
|
||||||
<h4 id="org21ec6f0"><span class="section-number-4">3.1.8</span> Performance</h4>
|
<h4 id="org92734d2"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-8">
|
<div class="outline-text-4" id="text-3-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org21a38e6" class="outline-2">
|
<div id="outline-container-orgb666a6f" class="outline-2">
|
||||||
<h2 id="org21a38e6"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
<h2 id="orgb666a6f"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgcd99358" class="outline-3">
|
<div id="outline-container-org3c9e1b4" class="outline-3">
|
||||||
<h3 id="orgcd99358"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
<h3 id="org3c9e1b4"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfea12a8" class="outline-4">
|
<div id="outline-container-org87091c7" class="outline-4">
|
||||||
<h4 id="orgfea12a8"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
<h4 id="org87091c7"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-1">
|
<div class="outline-text-4" id="text-4-1-1">
|
||||||
<p>
|
<p>
|
||||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org21ff15e" class="outline-4">
|
<div id="outline-container-org3c09866" class="outline-4">
|
||||||
<h4 id="org21ff15e"><span class="section-number-4">4.1.2</span> API</h4>
|
<h4 id="org3c09866"><span class="section-number-4">4.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-2">
|
<div class="outline-text-4" id="text-4-1-2">
|
||||||
<table id="orgfb89413" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga00b499" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4f5aa2c" class="outline-4">
|
<div id="outline-container-org339b301" class="outline-4">
|
||||||
<h4 id="org4f5aa2c"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
<h4 id="org339b301"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-3">
|
<div class="outline-text-4" id="text-4-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4760f55" class="outline-4">
|
<div id="outline-container-org546a0b0" class="outline-4">
|
||||||
<h4 id="org4760f55"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org546a0b0"><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">
|
<div class="outline-text-4" id="text-4-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge5527b6" class="outline-5">
|
<div id="outline-container-orgc404415" class="outline-5">
|
||||||
<h5 id="orge5527b6"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="orgc404415"><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">
|
<div class="outline-text-5" id="text-4-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfbb1b46" class="outline-4">
|
<div id="outline-container-orgdec2095" class="outline-4">
|
||||||
<h4 id="orgfbb1b46"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgdec2095"><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="outline-text-4" id="text-4-1-5">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcb75068" class="outline-4">
|
<div id="outline-container-orgebff243" class="outline-4">
|
||||||
<h4 id="orgcb75068"><span class="section-number-4">4.1.6</span> C sources</h4>
|
<h4 id="orgebff243"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-6">
|
<div class="outline-text-4" id="text-4-1-6">
|
||||||
<div class="org-src-container">
|
<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>,
|
<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>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org8d3b871"><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="orgd5026e3"><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;">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;">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,
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf6f05fc" class="outline-4">
|
<div id="outline-container-org20792f1" class="outline-4">
|
||||||
<h4 id="orgf6f05fc"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org20792f1"><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 class="outline-text-4" id="text-4-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org577bf88" class="outline-4">
|
<div id="outline-container-org5cc6952" class="outline-4">
|
||||||
<h4 id="org577bf88"><span class="section-number-4">4.1.8</span> Performance</h4>
|
<h4 id="org5cc6952"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-8">
|
<div class="outline-text-4" id="text-4-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org845f1e4" class="outline-4">
|
<div id="outline-container-org6731b88" class="outline-4">
|
||||||
<h4 id="org845f1e4"><span class="section-number-4">4.1.9</span> Tests</h4>
|
<h4 id="org6731b88"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-9">
|
<div class="outline-text-4" id="text-4-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
<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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org72fc5df" class="outline-2">
|
<div id="outline-container-orgb63c3f7" class="outline-2">
|
||||||
<h2 id="org72fc5df"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
<h2 id="orgb63c3f7"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgbc8f136" class="outline-3">
|
<div id="outline-container-org04ab5e5" class="outline-3">
|
||||||
<h3 id="orgbc8f136"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
<h3 id="org04ab5e5"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7914740" class="outline-4">
|
<div id="outline-container-org2ecf772" class="outline-4">
|
||||||
<h4 id="org7914740"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
<h4 id="org2ecf772"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-1">
|
<div class="outline-text-4" id="text-5-1-1">
|
||||||
<p>
|
<p>
|
||||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org79cc180" class="outline-4">
|
<div id="outline-container-org69adee9" class="outline-4">
|
||||||
<h4 id="org79cc180"><span class="section-number-4">5.1.2</span> API</h4>
|
<h4 id="org69adee9"><span class="section-number-4">5.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-2">
|
<div class="outline-text-4" id="text-5-1-2">
|
||||||
<table id="org0bb6fa1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb304fea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf05940e" class="outline-4">
|
<div id="outline-container-org19c710f" class="outline-4">
|
||||||
<h4 id="orgf05940e"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
<h4 id="org19c710f"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<div class="outline-text-4" id="text-5-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgab5c394" class="outline-4">
|
<div id="outline-container-org9fed209" class="outline-4">
|
||||||
<h4 id="orgab5c394"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org9fed209"><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">
|
<div class="outline-text-4" id="text-5-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4a6d16b" class="outline-5">
|
<div id="outline-container-orga4a5daf" class="outline-5">
|
||||||
<h5 id="org4a6d16b"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="orga4a5daf"><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">
|
<div class="outline-text-5" id="text-5-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7ea0c1f" class="outline-4">
|
<div id="outline-container-orga882426" class="outline-4">
|
||||||
<h4 id="org7ea0c1f"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orga882426"><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="outline-text-4" id="text-5-1-5">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd52754a" class="outline-4">
|
<div id="outline-container-orgb90e03a" class="outline-4">
|
||||||
<h4 id="orgd52754a"><span class="section-number-4">5.1.6</span> C sources</h4>
|
<h4 id="orgb90e03a"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-6">
|
<div class="outline-text-4" id="text-5-1-6">
|
||||||
<div class="org-src-container">
|
<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>,
|
<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>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org13f55cc"><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="org9d98098"><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;">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;">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,
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc63065e" class="outline-4">
|
<div id="outline-container-org622a407" class="outline-4">
|
||||||
<h4 id="orgc63065e"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org622a407"><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 class="outline-text-4" id="text-5-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7d46116" class="outline-4">
|
<div id="outline-container-orgb175776" class="outline-4">
|
||||||
<h4 id="org7d46116"><span class="section-number-4">5.1.8</span> Performance</h4>
|
<h4 id="orgb175776"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-8">
|
<div class="outline-text-4" id="text-5-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org031a530" class="outline-4">
|
<div id="outline-container-org4f5d876" class="outline-4">
|
||||||
<h4 id="org031a530"><span class="section-number-4">5.1.9</span> Tests</h4>
|
<h4 id="org4f5d876"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-9">
|
<div class="outline-text-4" id="text-5-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
<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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org6dc57ea" class="outline-2">
|
<div id="outline-container-org53996b6" class="outline-2">
|
||||||
<h2 id="org6dc57ea"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
<h2 id="org53996b6"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8a28501" class="outline-3">
|
<div id="outline-container-orgcbc8ef4" class="outline-3">
|
||||||
<h3 id="org8a28501"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
<h3 id="orgcbc8ef4"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||||
<div class="outline-text-3" id="text-6-1">
|
<div class="outline-text-3" id="text-6-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6908058" class="outline-4">
|
<div id="outline-container-orgad18d6d" class="outline-4">
|
||||||
<h4 id="org6908058"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
<h4 id="orgad18d6d"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-1">
|
<div class="outline-text-4" id="text-6-1-1">
|
||||||
<p>
|
<p>
|
||||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org29261f5" class="outline-4">
|
<div id="outline-container-org7d1f19d" class="outline-4">
|
||||||
<h4 id="org29261f5"><span class="section-number-4">6.1.2</span> API</h4>
|
<h4 id="org7d1f19d"><span class="section-number-4">6.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-2">
|
<div class="outline-text-4" id="text-6-1-2">
|
||||||
<table id="org8b4d89c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1df4d7c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org66d7f23" class="outline-4">
|
<div id="outline-container-org768b572" class="outline-4">
|
||||||
<h4 id="org66d7f23"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
<h4 id="org768b572"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-3">
|
<div class="outline-text-4" id="text-6-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org58a93b9" class="outline-4">
|
<div id="outline-container-orgd8e9400" class="outline-4">
|
||||||
<h4 id="org58a93b9"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orgd8e9400"><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">
|
<div class="outline-text-4" id="text-6-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1671121" class="outline-5">
|
<div id="outline-container-orgaff35f6" class="outline-5">
|
||||||
<h5 id="org1671121"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="orgaff35f6"><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">
|
<div class="outline-text-5" id="text-6-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org035ab21" class="outline-4">
|
<div id="outline-container-org68e49df" class="outline-4">
|
||||||
<h4 id="org035ab21"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org68e49df"><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="outline-text-4" id="text-6-1-5">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6807346" class="outline-4">
|
<div id="outline-container-org721f047" class="outline-4">
|
||||||
<h4 id="org6807346"><span class="section-number-4">6.1.6</span> C source</h4>
|
<h4 id="org721f047"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-6">
|
<div class="outline-text-4" id="text-6-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org26b9e1b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgaaba6a9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> context,</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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfba8ec7" class="outline-4">
|
<div id="outline-container-orgdd2f1fd" class="outline-4">
|
||||||
<h4 id="orgfba8ec7"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgdd2f1fd"><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 class="outline-text-4" id="text-6-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgde8d50e" class="outline-4">
|
<div id="outline-container-org11fb897" class="outline-4">
|
||||||
<h4 id="orgde8d50e"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
<h4 id="org11fb897"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-8">
|
<div class="outline-text-4" id="text-6-1-8">
|
||||||
<p>
|
<p>
|
||||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org07525b2" class="outline-4">
|
<div id="outline-container-orgebfa35e" class="outline-4">
|
||||||
<h4 id="org07525b2"><span class="section-number-4">6.1.9</span> Test</h4>
|
<h4 id="orgebfa35e"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-9">
|
<div class="outline-text-4" id="text-6-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
<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-org84f1e9a" class="outline-2">
|
<div id="outline-container-org4a85bf6" class="outline-2">
|
||||||
<h2 id="org84f1e9a"><span class="section-number-2">7</span> End of files</h2>
|
<h2 id="org4a85bf6"><span class="section-number-2">7</span> End of files</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<div class="org-src-container">
|
<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);
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:59 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Data for Tests</title>
|
<title>Data for Tests</title>
|
||||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2e9f711">1. CHBrClF</a>
|
<li><a href="#orga26bd31">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb9c702d">1.1. XYZ coordinates</a></li>
|
<li><a href="#org98024e5">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org2914954">1.2. Atomic basis set</a></li>
|
<li><a href="#orge383496">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#org6c09f8f">1.3. Molecular orbitals</a></li>
|
<li><a href="#org25f35af">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#org880dd3b">1.4. Electron coordinates</a></li>
|
<li><a href="#orga41ad0d">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0740d5d">2. N2</a>
|
<li><a href="#org24fbf27">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5228220">2.1. XYZ coordinates</a></li>
|
<li><a href="#orgc705089">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org3425f0d">2.2. Electron coordinates</a></li>
|
<li><a href="#orgd31003a">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#orge403653">2.3. Jastrow related data</a></li>
|
<li><a href="#org7c16294">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2e9f711" class="outline-2">
|
<div id="outline-container-orga26bd31" class="outline-2">
|
||||||
<h2 id="org2e9f711"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="orga26bd31"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgb9c702d" class="outline-3">
|
<div id="outline-container-org98024e5" class="outline-3">
|
||||||
<h3 id="orgb9c702d"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="org98024e5"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
5
|
5
|
||||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2914954" class="outline-3">
|
<div id="outline-container-orge383496" class="outline-3">
|
||||||
<h3 id="org2914954"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="orge383496"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
HYDROGEN
|
HYDROGEN
|
||||||
@ -1301,8 +1301,8 @@ F 1
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6c09f8f" class="outline-3">
|
<div id="outline-container-org25f35af" class="outline-3">
|
||||||
<h3 id="org6c09f8f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="org25f35af"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<div class="org-src-container">
|
<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)
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org880dd3b" class="outline-3">
|
<div id="outline-container-orga41ad0d" class="outline-3">
|
||||||
<h3 id="org880dd3b"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="orga41ad0d"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
Electron coordinates are stored in atomic units in normal format.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0740d5d" class="outline-2">
|
<div id="outline-container-org24fbf27" class="outline-2">
|
||||||
<h2 id="org0740d5d"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="org24fbf27"><span class="section-number-2">2</span> N2</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
This test is mainly for the Jastrow factor and was supplied by
|
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>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5228220" class="outline-3">
|
<div id="outline-container-orgc705089" class="outline-3">
|
||||||
<h3 id="org5228220"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="orgc705089"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
2
|
2
|
||||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3425f0d" class="outline-3">
|
<div id="outline-container-orgd31003a" class="outline-3">
|
||||||
<h3 id="org3425f0d"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="orgd31003a"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
Electron coordinates are stored in atomic units in normal format.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge403653" class="outline-3">
|
<div id="outline-container-org7c16294" class="outline-3">
|
||||||
<h3 id="orge403653"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="org7c16294"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
This test is mainly for the Jastrow factor and was supplied by
|
This test is mainly for the Jastrow factor and was supplied by
|
||||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
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|
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|
||||||
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|
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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|
||||||
<title>TREXIO I/O library</title>
|
<title>TREXIO I/O library</title>
|
||||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3bf35be">1. Local functions</a>
|
<li><a href="#org0add4d1">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgaaf062b">1.1. Open file</a></li>
|
<li><a href="#org3f6bc20">1.1. Open file</a></li>
|
||||||
<li><a href="#org0f3ca2d">1.2. Electron</a></li>
|
<li><a href="#org291d897">1.2. Electron</a></li>
|
||||||
<li><a href="#org6a41221">1.3. Nucleus</a>
|
<li><a href="#orge1e17d2">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org49c3237">1.3.1. Number of nuclei</a></li>
|
<li><a href="#orgc43edaf">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#org8990d03">1.3.2. Nuclear charges</a></li>
|
<li><a href="#orgdd21508">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#org360698f">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#orgc51b1f5">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org93dc44c">1.4. Basis set and AOs</a>
|
<li><a href="#org02387fb">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org60645c6">1.4.1. Basis set type</a></li>
|
<li><a href="#org2752615">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#orge6c69e3">1.4.2. Number of shells</a></li>
|
<li><a href="#org5f0a584">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#orgda221f0">1.4.3. Number of primitives</a></li>
|
<li><a href="#org327907a">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#org3cb9a1e">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#org199b4c0">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#orgbb499a9">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#org1ef96db">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#org51de9ef">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#org2c80b43">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#org4ed2f2b">1.4.7. Angular momentum</a></li>
|
<li><a href="#org430f2c6">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#org8e77ee9">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#orgbc9244e">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#orge53b288">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#org00c76b8">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#org07645d0">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#orgb0dc007">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#orgc1676d4">1.4.11. Exponents</a></li>
|
<li><a href="#orge71879f">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#org6ff8cfe">1.4.12. Coefficients</a></li>
|
<li><a href="#orgc066759">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#orgd30228c">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#org2a01bfb">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#org96156c2">1.4.14. AO Normalization</a></li>
|
<li><a href="#org7c9cff3">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4818287">1.5. Molecular orbitals</a>
|
<li><a href="#org9d8d55b">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3c4bc69">1.5.1. Number of MOs</a></li>
|
<li><a href="#org57bd6c0">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#org2b0ff3b">1.5.2. MO coefficients</a></li>
|
<li><a href="#orgd0279a1">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc67575e">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#org7a8d760">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4159e48">2. Read everything</a></li>
|
<li><a href="#orgf0851d7">2. Read everything</a></li>
|
||||||
<li><a href="#org3fec263">3. Test</a>
|
<li><a href="#org930778e">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf9c027a">3.0.1. Electrons</a></li>
|
<li><a href="#org0ade656">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#org1e67976">3.0.2. Nuclei</a></li>
|
<li><a href="#org86aa5bf">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#org6dd9013">3.0.3. Atomic basis</a></li>
|
<li><a href="#orgea193a6">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#orgccc0511">3.0.4. MO Basis</a></li>
|
<li><a href="#orgcfdfd85">3.0.4. MO Basis</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
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|
||||||
|
|
||||||
<div id="outline-container-org3bf35be" class="outline-2">
|
<div id="outline-container-org0add4d1" class="outline-2">
|
||||||
<h2 id="org3bf35be"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="org0add4d1"><span class="section-number-2">1</span> Local functions</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Functions defined in this section are all local: they should not be
|
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>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaaf062b" class="outline-3">
|
<div id="outline-container-org3f6bc20" class="outline-3">
|
||||||
<h3 id="orgaaf062b"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="org3f6bc20"><span class="section-number-3">1.1</span> Open file</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
We first define a helper function to open a file by first trying to
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0f3ca2d" class="outline-3">
|
<div id="outline-container-org291d897" class="outline-3">
|
||||||
<h3 id="org0f3ca2d"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="org291d897"><span class="section-number-3">1.2</span> Electron</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
In this section we read all the data into the electron data structure.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6a41221" class="outline-3">
|
<div id="outline-container-orge1e17d2" class="outline-3">
|
||||||
<h3 id="org6a41221"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="orge1e17d2"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org49c3237" class="outline-4">
|
<div id="outline-container-orgc43edaf" class="outline-4">
|
||||||
<h4 id="org49c3237"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="orgc43edaf"><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="outline-text-4" id="text-1-3-1">
|
||||||
<div class="org-src-container">
|
<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;
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8990d03" class="outline-4">
|
<div id="outline-container-orgdd21508" class="outline-4">
|
||||||
<h4 id="org8990d03"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="orgdd21508"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-2">
|
<div class="outline-text-4" id="text-1-3-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org360698f" class="outline-4">
|
<div id="outline-container-orgc51b1f5" class="outline-4">
|
||||||
<h4 id="org360698f"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="orgc51b1f5"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-3">
|
<div class="outline-text-4" id="text-1-3-3">
|
||||||
<p>
|
<p>
|
||||||
Now, we read the molecular geometry. It is stored in normal format
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org93dc44c" class="outline-3">
|
<div id="outline-container-org02387fb" class="outline-3">
|
||||||
<h3 id="org93dc44c"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="org02387fb"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the atomic basis set and atomic orbitals.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org60645c6" class="outline-4">
|
<div id="outline-container-org2752615" class="outline-4">
|
||||||
<h4 id="org60645c6"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="org2752615"><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="outline-text-4" id="text-1-4-1">
|
||||||
<div class="org-src-container">
|
<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
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge6c69e3" class="outline-4">
|
<div id="outline-container-org5f0a584" class="outline-4">
|
||||||
<h4 id="orge6c69e3"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="org5f0a584"><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="outline-text-4" id="text-1-4-2">
|
||||||
<div class="org-src-container">
|
<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;
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgda221f0" class="outline-4">
|
<div id="outline-container-org327907a" class="outline-4">
|
||||||
<h4 id="orgda221f0"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="org327907a"><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="outline-text-4" id="text-1-4-3">
|
||||||
<div class="org-src-container">
|
<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;
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3cb9a1e" class="outline-4">
|
<div id="outline-container-org199b4c0" class="outline-4">
|
||||||
<h4 id="org3cb9a1e"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="org199b4c0"><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="outline-text-4" id="text-1-4-4">
|
||||||
<div class="org-src-container">
|
<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;
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbb499a9" class="outline-4">
|
<div id="outline-container-org1ef96db" class="outline-4">
|
||||||
<h4 id="orgbb499a9"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="org1ef96db"><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="outline-text-4" id="text-1-4-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51de9ef" class="outline-4">
|
<div id="outline-container-org2c80b43" class="outline-4">
|
||||||
<h4 id="org51de9ef"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="org2c80b43"><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="outline-text-4" id="text-1-4-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4ed2f2b" class="outline-4">
|
<div id="outline-container-org430f2c6" class="outline-4">
|
||||||
<h4 id="org4ed2f2b"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="org430f2c6"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-7">
|
<div class="outline-text-4" id="text-1-4-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8e77ee9" class="outline-4">
|
<div id="outline-container-orgbc9244e" class="outline-4">
|
||||||
<h4 id="org8e77ee9"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="orgbc9244e"><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="outline-text-4" id="text-1-4-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge53b288" class="outline-4">
|
<div id="outline-container-org00c76b8" class="outline-4">
|
||||||
<h4 id="orge53b288"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="org00c76b8"><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="outline-text-4" id="text-1-4-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org07645d0" class="outline-4">
|
<div id="outline-container-orgb0dc007" class="outline-4">
|
||||||
<h4 id="org07645d0"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="orgb0dc007"><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="outline-text-4" id="text-1-4-10">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc1676d4" class="outline-4">
|
<div id="outline-container-orge71879f" class="outline-4">
|
||||||
<h4 id="orgc1676d4"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="orge71879f"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-11">
|
<div class="outline-text-4" id="text-1-4-11">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6ff8cfe" class="outline-4">
|
<div id="outline-container-orgc066759" class="outline-4">
|
||||||
<h4 id="org6ff8cfe"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="orgc066759"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-12">
|
<div class="outline-text-4" id="text-1-4-12">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd30228c" class="outline-4">
|
<div id="outline-container-org2a01bfb" class="outline-4">
|
||||||
<h4 id="orgd30228c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="org2a01bfb"><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="outline-text-4" id="text-1-4-13">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org96156c2" class="outline-4">
|
<div id="outline-container-org7c9cff3" class="outline-4">
|
||||||
<h4 id="org96156c2"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="org7c9cff3"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-14">
|
<div class="outline-text-4" id="text-1-4-14">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4818287" class="outline-3">
|
<div id="outline-container-org9d8d55b" class="outline-3">
|
||||||
<h3 id="org4818287"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="org9d8d55b"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the MO coefficients.
|
In this section we read the MO coefficients.
|
||||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3c4bc69" class="outline-4">
|
<div id="outline-container-org57bd6c0" class="outline-4">
|
||||||
<h4 id="org3c4bc69"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="org57bd6c0"><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="outline-text-4" id="text-1-5-1">
|
||||||
<div class="org-src-container">
|
<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;
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2b0ff3b" class="outline-4">
|
<div id="outline-container-orgd0279a1" class="outline-4">
|
||||||
<h4 id="org2b0ff3b"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="orgd0279a1"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||||
<div class="outline-text-4" id="text-1-5-2">
|
<div class="outline-text-4" id="text-1-5-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc67575e" class="outline-3">
|
<div id="outline-container-org7a8d760" class="outline-3">
|
||||||
<h3 id="orgc67575e"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="org7a8d760"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4159e48" class="outline-2">
|
<div id="outline-container-orgf0851d7" class="outline-2">
|
||||||
<h2 id="org4159e48"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="orgf0851d7"><span class="section-number-2">2</span> Read everything</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3fec263" class="outline-2">
|
<div id="outline-container-org930778e" class="outline-2">
|
||||||
<h2 id="org3fec263"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="org930778e"><span class="section-number-2">3</span> Test</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf9c027a" class="outline-4">
|
<div id="outline-container-org0ade656" class="outline-4">
|
||||||
<h4 id="orgf9c027a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="org0ade656"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-1">
|
<div class="outline-text-4" id="text-3-0-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1e67976" class="outline-4">
|
<div id="outline-container-org86aa5bf" class="outline-4">
|
||||||
<h4 id="org1e67976"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="org86aa5bf"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-2">
|
<div class="outline-text-4" id="text-3-0-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6dd9013" class="outline-4">
|
<div id="outline-container-orgea193a6" class="outline-4">
|
||||||
<h4 id="org6dd9013"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="orgea193a6"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-3">
|
<div class="outline-text-4" id="text-3-0-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgccc0511" class="outline-4">
|
<div id="outline-container-orgcfdfd85" class="outline-4">
|
||||||
<h4 id="orgccc0511"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="orgcfdfd85"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-4">
|
<div class="outline-text-4" id="text-3-0-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:59</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2024-02-07 Wed 13:58 -->
|
<!-- 2024-02-07 Wed 16:05 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Verificarlo CI</title>
|
<title>Verificarlo CI</title>
|
||||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org98165e3">1. Verificarlo probes</a>
|
<li><a href="#org7b7bed0">1. Verificarlo probes</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org704e2aa">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#orge7683c3">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
<li><a href="#org1dffe8e">1.2. Standard probe, without check</a></li>
|
<li><a href="#org310cee1">1.2. Standard probe, without check</a></li>
|
||||||
<li><a href="#org1d180d8">1.3. Probe with absolute check</a></li>
|
<li><a href="#org68b1d1a">1.3. Probe with absolute check</a></li>
|
||||||
<li><a href="#org53dc8b6">1.4. Probe with relative check</a></li>
|
<li><a href="#org4f64ad2">1.4. Probe with relative check</a></li>
|
||||||
<li><a href="#org5ca048c">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org9719427">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4745968">2. Fortran wrappers</a></li>
|
<li><a href="#org1e45f15">2. Fortran wrappers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org98165e3" class="outline-2">
|
<div id="outline-container-org7b7bed0" class="outline-2">
|
||||||
<h2 id="org98165e3"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="org7b7bed0"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
This file contains utility functions to enable the Verificarlo
|
This file contains utility functions to enable the Verificarlo
|
||||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org704e2aa" class="outline-3">
|
<div id="outline-container-orge7683c3" class="outline-3">
|
||||||
<h3 id="org704e2aa"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
<h3 id="orge7683c3"><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="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1dffe8e" class="outline-3">
|
<div id="outline-container-org310cee1" class="outline-3">
|
||||||
<h3 id="org1dffe8e"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
<h3 id="org310cee1"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1d180d8" class="outline-3">
|
<div id="outline-container-org68b1d1a" class="outline-3">
|
||||||
<h3 id="org1d180d8"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="org68b1d1a"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org53dc8b6" class="outline-3">
|
<div id="outline-container-org4f64ad2" class="outline-3">
|
||||||
<h3 id="org53dc8b6"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="org4f64ad2"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5ca048c" class="outline-3">
|
<div id="outline-container-org9719427" class="outline-3">
|
||||||
<h3 id="org5ca048c"><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>
|
<h3 id="org9719427"><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="outline-text-3" id="text-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4745968" class="outline-2">
|
<div id="outline-container-org1e45f15" class="outline-2">
|
||||||
<h2 id="org4745968"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="org1e45f15"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2024-02-07 Wed 13:58</p>
|
<p class="date">Created: 2024-02-07 Wed 16:05</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
Loading…
Reference in New Issue
Block a user