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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-11-29 Wed 00:20 -->
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<!-- 2023-11-29 Wed 01:11 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-11-29 Wed 00:20</p>
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||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-11-29 Wed 00:20 -->
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<!-- 2023-11-29 Wed 01:11 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
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||||
<ul>
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||||
<li><a href="#org8625c4c">1. Installing QMCkl</a>
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||||
<li><a href="#org64f56f3">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgb94fbb1">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org3d07e23">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org5a081aa">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orga04c39e">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org69bb472">2. Using QMCkl</a></li>
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||||
<li><a href="#org9240ce3">3. Developing in QMCkl</a>
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||||
<li><a href="#orgd34ae5c">2. Using QMCkl</a></li>
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||||
<li><a href="#org9662b39">3. Developing in QMCkl</a>
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||||
<ul>
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||||
<li><a href="#org9677f5a">3.1. Literate programming</a></li>
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||||
<li><a href="#orgf89d3c9">3.2. Source code editing</a></li>
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||||
<li><a href="#org9c07f77">3.3. Choice of the programming language</a></li>
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<li><a href="#org4209e67">3.4. Coding rules</a></li>
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<li><a href="#orgd23296b">3.5. Design of the library</a></li>
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<li><a href="#org20a2784">3.6. Naming conventions</a></li>
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<li><a href="#orgf12c312">3.7. Application programming interface</a></li>
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<li><a href="#orga8fca91">3.8. Global state</a></li>
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<li><a href="#orgefc8dda">3.9. Headers</a></li>
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<li><a href="#org20aa5ff">3.10. Low-level functions</a></li>
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||||
<li><a href="#orga45f799">3.11. High-level functions</a></li>
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<li><a href="#org784e3ef">3.12. Numerical precision</a></li>
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<li><a href="#org12ad8c9">3.13. Algorithms</a></li>
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||||
<li><a href="#org6876949">3.1. Literate programming</a></li>
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||||
<li><a href="#org3414ac1">3.2. Source code editing</a></li>
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<li><a href="#org2457ac3">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org6c05423">3.4. Coding rules</a></li>
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||||
<li><a href="#orgfd06117">3.5. Design of the library</a></li>
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||||
<li><a href="#org0a4a950">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org3b9b6e6">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org35578ca">3.8. Global state</a></li>
|
||||
<li><a href="#org3e911c9">3.9. Headers</a></li>
|
||||
<li><a href="#org698e3c9">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgda3eb94">3.11. High-level functions</a></li>
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||||
<li><a href="#orgb2216d8">3.12. Numerical precision</a></li>
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<li><a href="#org4f67123">3.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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||||
<div id="outline-container-org8625c4c" class="outline-2">
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||||
<h2 id="org8625c4c"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org64f56f3" class="outline-2">
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||||
<h2 id="org64f56f3"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</div>
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<div id="outline-container-orgb94fbb1" class="outline-3">
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<h3 id="orgb94fbb1"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div id="outline-container-org5a081aa" class="outline-3">
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<h3 id="org5a081aa"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org3d07e23" class="outline-3">
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<h3 id="org3d07e23"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-orga04c39e" class="outline-3">
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<h3 id="orga04c39e"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div class="outline-text-3" id="text-1-2">
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<p>
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To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org69bb472" class="outline-2">
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<h2 id="org69bb472"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgd34ae5c" class="outline-2">
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<h2 id="orgd34ae5c"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-org9240ce3" class="outline-2">
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<h2 id="org9240ce3"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org9662b39" class="outline-2">
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<h2 id="org9662b39"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div class="outline-text-2" id="text-3">
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</div>
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<div id="outline-container-org9677f5a" class="outline-3">
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<h3 id="org9677f5a"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org6876949" class="outline-3">
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<h3 id="org6876949"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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<p>
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In a traditional source code, most of the lines of source files of a program
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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-orgf89d3c9" class="outline-3">
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<h3 id="orgf89d3c9"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org3414ac1" class="outline-3">
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||||
<h3 id="org3414ac1"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org9c07f77" class="outline-3">
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<h3 id="org9c07f77"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org2457ac3" class="outline-3">
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<h3 id="org2457ac3"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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||||
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||||
<div id="outline-container-org4209e67" class="outline-3">
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||||
<h3 id="org4209e67"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org6c05423" class="outline-3">
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||||
<h3 id="org6c05423"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgd23296b" class="outline-3">
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||||
<h3 id="orgd23296b"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgfd06117" class="outline-3">
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||||
<h3 id="orgfd06117"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
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||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org20a2784" class="outline-3">
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||||
<h3 id="org20a2784"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org0a4a950" class="outline-3">
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||||
<h3 id="org0a4a950"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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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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||||
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||||
<div id="outline-container-orgf12c312" class="outline-3">
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||||
<h3 id="orgf12c312"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org3b9b6e6" class="outline-3">
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||||
<h3 id="org3b9b6e6"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orga8fca91" class="outline-3">
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||||
<h3 id="orga8fca91"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org35578ca" class="outline-3">
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||||
<h3 id="org35578ca"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org86693c4">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgfba4e87">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-orgefc8dda" class="outline-3">
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||||
<h3 id="orgefc8dda"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org3e911c9" class="outline-3">
|
||||
<h3 id="org3e911c9"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20aa5ff" class="outline-3">
|
||||
<h3 id="org20aa5ff"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org698e3c9" class="outline-3">
|
||||
<h3 id="org698e3c9"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org86693c4"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgfba4e87"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
if they need temporary memory it should be provided in input.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga45f799" class="outline-3">
|
||||
<h3 id="orga45f799"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgda3eb94" class="outline-3">
|
||||
<h3 id="orgda3eb94"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org784e3ef" class="outline-3">
|
||||
<h3 id="org784e3ef"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgb2216d8" class="outline-3">
|
||||
<h3 id="orgb2216d8"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -841,7 +841,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org86693c4"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgfba4e87"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12ad8c9" class="outline-3">
|
||||
<h3 id="org12ad8c9"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org4f67123" class="outline-3">
|
||||
<h3 id="org4f67123"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
219
qmckl_ao.html
219
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org70126c2">1. Introduction</a></li>
|
||||
<li><a href="#org764915b">2. Context</a>
|
||||
<li><a href="#org19e10e2">1. Introduction</a></li>
|
||||
<li><a href="#orgfd6f1a8">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgad0274b">2.1. Constant data</a>
|
||||
<li><a href="#org6b16272">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org57a9161">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgb5f5f81">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org60b1868">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf29caec">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgab25806">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org4d678c5">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a24894">2.1.2. Access functions</a>
|
||||
<li><a href="#org8a4a627">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5b01166">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgdb5c1ae">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgfc688d9">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga188619">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f1f7e1">2.2. Computed data</a>
|
||||
<li><a href="#org49553e5">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org2f64e5a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org673ee06">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org4ea9ebc">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org0c03b4b">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org5193510">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgb96f4a1">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9814cd9">3. Radial part</a>
|
||||
<li><a href="#org83109d1">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org68441cf">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1f7be61">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org15c3414">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgfbe9b55">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgeb8c1f0">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgde3c0a1">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbbf8a02">4. Polynomial part</a>
|
||||
<li><a href="#orge515dc8">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orge0daa14">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org88f12dc">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org52b840f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org7e23937">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0fed02">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org2ea2433">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6d18a8">5.1. Values only</a>
|
||||
<li><a href="#org982a6ab">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org62c3c92">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org22c8d1d">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org8a4d210">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orge3b42b7">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org85a07f0">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgdd9acb9">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3ffbe3">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org3c450b5">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org3f62d9f">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgc8310aa">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org2d8ce39">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org7975278">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org7862be0">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4367beb">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70126c2" class="outline-2">
|
||||
<h2 id="org70126c2"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org19e10e2" class="outline-2">
|
||||
<h2 id="org19e10e2"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org764915b" class="outline-2">
|
||||
<h2 id="org764915b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgfd6f1a8" class="outline-2">
|
||||
<h2 id="orgfd6f1a8"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgad0274b" class="outline-3">
|
||||
<h3 id="orgad0274b"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org6b16272" class="outline-3">
|
||||
<h3 id="org6b16272"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The following arrays are stored in the context, and need to be set
|
||||
when initializing the library:
|
||||
</p>
|
||||
|
||||
<table id="orgcd8777b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3cdedb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org244db72"><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="orga6104c3"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgc27bee5"><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="org6213b0a"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57a9161" class="outline-4">
|
||||
<h4 id="org57a9161"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgb5f5f81" class="outline-4">
|
||||
<h4 id="orgb5f5f81"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org764915b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgfd6f1a8">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60b1868" class="outline-5">
|
||||
<h5 id="org60b1868"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgab25806" class="outline-5">
|
||||
<h5 id="orgab25806"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf29caec" class="outline-5">
|
||||
<h5 id="orgf29caec"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org4d678c5" class="outline-5">
|
||||
<h5 id="org4d678c5"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a24894" class="outline-4">
|
||||
<h4 id="org6a24894"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org8a4a627" class="outline-4">
|
||||
<h4 id="org8a4a627"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org764915b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgfd6f1a8">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b01166" class="outline-5">
|
||||
<h5 id="org5b01166"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgfc688d9" class="outline-5">
|
||||
<h5 id="orgfc688d9"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb5c1ae" class="outline-5">
|
||||
<h5 id="orgdb5c1ae"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga188619" class="outline-5">
|
||||
<h5 id="orga188619"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f1f7e1" class="outline-3">
|
||||
<h3 id="org1f1f7e1"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org49553e5" class="outline-3">
|
||||
<h3 id="org49553e5"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f64e5a" class="outline-4">
|
||||
<h4 id="org2f64e5a"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org0c03b4b" class="outline-4">
|
||||
<h4 id="org0c03b4b"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org673ee06" class="outline-4">
|
||||
<h4 id="org673ee06"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org5193510" class="outline-4">
|
||||
<h4 id="org5193510"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ea9ebc" class="outline-4">
|
||||
<h4 id="org4ea9ebc"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgb96f4a1" class="outline-4">
|
||||
<h4 id="orgb96f4a1"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org1f7be61">3.2</a>.
|
||||
See section <a href="#orgeb8c1f0">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org1f7be61">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org15c3414">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgde3c0a1">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org15c3414">3.3</a>.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||
evaluated at the current coordinates.
|
||||
See section <a href="#orga0fed02">5</a>.
|
||||
See section <a href="#org2ea2433">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orga0fed02">5</a>.
|
||||
the current coordinates. See section <a href="#org2ea2433">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9814cd9" class="outline-2">
|
||||
<h2 id="org9814cd9"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org83109d1" class="outline-2">
|
||||
<h2 id="org83109d1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org68441cf" class="outline-3">
|
||||
<h3 id="org68441cf"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgfbe9b55" class="outline-3">
|
||||
<h3 id="orgfbe9b55"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f7be61" class="outline-3">
|
||||
<h3 id="org1f7be61"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgeb8c1f0" class="outline-3">
|
||||
<h3 id="orgeb8c1f0"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org9729dcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b78668" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1917,6 +1917,8 @@ Requirements:
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_get_numprec_epsilon
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> prim_num</span>
|
||||
@ -1935,7 +1937,7 @@ Requirements:
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! <span style="color: #b22222;">Don't compute exponentials when the result will be almost zero.</span>
|
||||
cutoff = 27.631021115928547d0 ! <span style="color: #b22222;">-dlog(1.d-12)</span>
|
||||
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
||||
|
||||
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
||||
! <span style="color: #b22222;">C is zero-based, so shift bounds by one</span>
|
||||
@ -1968,10 +1970,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15c3414" class="outline-3">
|
||||
<h3 id="org15c3414"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgde3c0a1" class="outline-3">
|
||||
<h3 id="orgde3c0a1"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org22d94c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4df3b70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2129,6 +2131,7 @@ Requirements:
|
||||
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_get_numprec_epsilon
|
||||
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -2157,7 +2160,7 @@ Requirements:
|
||||
|
||||
! <span style="color: #b22222;">Don't compute exponentials when the result will be almost zero.</span>
|
||||
! <span style="color: #b22222;">TODO : Use numerical precision here</span>
|
||||
cutoff = 27.631021115928547d0 !<span style="color: #b22222;">-dlog(1.d-12)</span>
|
||||
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
||||
|
||||
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
||||
|
||||
@ -2227,8 +2230,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbf8a02" class="outline-2">
|
||||
<h2 id="orgbbf8a02"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orge515dc8" class="outline-2">
|
||||
<h2 id="orge515dc8"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2248,8 +2251,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0daa14" class="outline-3">
|
||||
<h3 id="orge0daa14"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org52b840f" class="outline-3">
|
||||
<h3 id="org52b840f"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2261,7 +2264,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgf6e5cf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb7f70a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2404,8 +2407,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88f12dc" class="outline-3">
|
||||
<h3 id="org88f12dc"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org7e23937" class="outline-3">
|
||||
<h3 id="org7e23937"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2450,7 +2453,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orga064ba5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4049245" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,18 +3248,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0fed02" class="outline-2">
|
||||
<h2 id="orga0fed02"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org2ea2433" class="outline-2">
|
||||
<h2 id="org2ea2433"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgf6d18a8" class="outline-3">
|
||||
<h3 id="orgf6d18a8"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org982a6ab" class="outline-3">
|
||||
<h3 id="org982a6ab"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org62c3c92" class="outline-4">
|
||||
<h4 id="org62c3c92"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orge3b42b7" class="outline-4">
|
||||
<h4 id="orge3b42b7"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgcdcea84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdacb133" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3496,10 +3499,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22c8d1d" class="outline-4">
|
||||
<h4 id="org22c8d1d"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org85a07f0" class="outline-4">
|
||||
<h4 id="org85a07f0"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org8991c86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b75119" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3657,8 +3660,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a4d210" class="outline-4">
|
||||
<h4 id="org8a4d210"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgdd9acb9" class="outline-4">
|
||||
<h4 id="orgdd9acb9"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3707,14 +3710,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3ffbe3" class="outline-3">
|
||||
<h3 id="orga3ffbe3"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org3c450b5" class="outline-3">
|
||||
<h3 id="org3c450b5"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org3f62d9f" class="outline-4">
|
||||
<h4 id="org3f62d9f"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org7975278" class="outline-4">
|
||||
<h4 id="org7975278"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org3c813e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd70fdd5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3982,10 +3985,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8310aa" class="outline-4">
|
||||
<h4 id="orgc8310aa"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7862be0" class="outline-4">
|
||||
<h4 id="org7862be0"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org1e79034" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6684805" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4144,8 +4147,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2d8ce39" class="outline-4">
|
||||
<h4 id="org2d8ce39"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org4367beb" class="outline-4">
|
||||
<h4 id="org4367beb"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4197,7 +4200,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfa3d17b">-</a></li>
|
||||
<li><a href="#org16c0ef6">1. Data types</a>
|
||||
<li><a href="#org7438c29">-</a></li>
|
||||
<li><a href="#orgeec1a1e">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org13bfb50">1.1. Vector</a></li>
|
||||
<li><a href="#orge64809e">1.2. Matrix</a></li>
|
||||
<li><a href="#org0055d58">1.3. Tensor</a></li>
|
||||
<li><a href="#org1b3724e">1.4. Reshaping</a>
|
||||
<li><a href="#orgde04eee">1.1. Vector</a></li>
|
||||
<li><a href="#orgc59c532">1.2. Matrix</a></li>
|
||||
<li><a href="#org14d8a6b">1.3. Tensor</a></li>
|
||||
<li><a href="#orgac1d7c0">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org5dc9a3b">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf607d8c">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org680ddec">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org062e033">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org1d7fced">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org5277fc5">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org9cbe5c0">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org113fec2">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgba39ddf">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org1261f67">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org25b334e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc637cea">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf5d269">1.5. Access macros</a></li>
|
||||
<li><a href="#orgc213387">1.6. Set all elements</a>
|
||||
<li><a href="#orgd7c7ac0">1.5. Access macros</a></li>
|
||||
<li><a href="#orge631002">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org2f2db41">1.6.1. Vector</a></li>
|
||||
<li><a href="#org9b289f0">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org6defe8f">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org64fadaf">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgc76dd89">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org89c1254">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc272717">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org8758c6e">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org5dadf47">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgc5d0408">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88675e6">2. Matrix operations</a>
|
||||
<li><a href="#orge630dcd">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org6940938">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgad434c2">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgeaa9eea">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org3d95410">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org60e04dc">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgacf8580">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgaac894b">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org99dbe9e">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9da8a2b">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org17f163c">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org95b9f49">2.5.1. C interface</a></li>
|
||||
<li><a href="#org24da40d">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e8a7d0">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgee6cc89">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org290d89e">3. Utilities</a></li>
|
||||
<li><a href="#orgb1d082d">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa3d17b" class="outline-2">
|
||||
<h2 id="orgfa3d17b">-</h2>
|
||||
<div class="outline-text-2" id="text-orgfa3d17b">
|
||||
<div id="outline-container-org7438c29" class="outline-2">
|
||||
<h2 id="org7438c29">-</h2>
|
||||
<div class="outline-text-2" id="text-org7438c29">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16c0ef6" class="outline-2">
|
||||
<h2 id="org16c0ef6"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgeec1a1e" class="outline-2">
|
||||
<h2 id="orgeec1a1e"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org13bfb50" class="outline-3">
|
||||
<h3 id="org13bfb50"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgde04eee" class="outline-3">
|
||||
<h3 id="orgde04eee"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge64809e" class="outline-3">
|
||||
<h3 id="orge64809e"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgc59c532" class="outline-3">
|
||||
<h3 id="orgc59c532"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0055d58" class="outline-3">
|
||||
<h3 id="org0055d58"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org14d8a6b" class="outline-3">
|
||||
<h3 id="org14d8a6b"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b3724e" class="outline-3">
|
||||
<h3 id="org1b3724e"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgac1d7c0" class="outline-3">
|
||||
<h3 id="orgac1d7c0"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Reshaping occurs in-place and the pointer to the data is copied.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dc9a3b" class="outline-4">
|
||||
<h4 id="org5dc9a3b"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org9cbe5c0" class="outline-4">
|
||||
<h4 id="org9cbe5c0"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf607d8c" class="outline-4">
|
||||
<h4 id="orgf607d8c"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org113fec2" class="outline-4">
|
||||
<h4 id="org113fec2"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org680ddec" class="outline-4">
|
||||
<h4 id="org680ddec"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgba39ddf" class="outline-4">
|
||||
<h4 id="orgba39ddf"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org062e033" class="outline-4">
|
||||
<h4 id="org062e033"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org1261f67" class="outline-4">
|
||||
<h4 id="org1261f67"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d7fced" class="outline-4">
|
||||
<h4 id="org1d7fced"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org25b334e" class="outline-4">
|
||||
<h4 id="org25b334e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5277fc5" class="outline-4">
|
||||
<h4 id="org5277fc5"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgc637cea" class="outline-4">
|
||||
<h4 id="orgc637cea"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf5d269" class="outline-3">
|
||||
<h3 id="orgaf5d269"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgd7c7ac0" class="outline-3">
|
||||
<h3 id="orgd7c7ac0"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc213387" class="outline-3">
|
||||
<h3 id="orgc213387"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orge631002" class="outline-3">
|
||||
<h3 id="orge631002"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-org2f2db41" class="outline-4">
|
||||
<h4 id="org2f2db41"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org64fadaf" class="outline-4">
|
||||
<h4 id="org64fadaf"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b289f0" class="outline-4">
|
||||
<h4 id="org9b289f0"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgc76dd89" class="outline-4">
|
||||
<h4 id="orgc76dd89"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6defe8f" class="outline-4">
|
||||
<h4 id="org6defe8f"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org89c1254" class="outline-4">
|
||||
<h4 id="org89c1254"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc272717" class="outline-3">
|
||||
<h3 id="orgc272717"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org5dadf47" class="outline-3">
|
||||
<h3 id="org5dadf47"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8758c6e" class="outline-3">
|
||||
<h3 id="org8758c6e"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgc5d0408" class="outline-3">
|
||||
<h3 id="orgc5d0408"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88675e6" class="outline-2">
|
||||
<h2 id="org88675e6"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orge630dcd" class="outline-2">
|
||||
<h2 id="orge630dcd"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6940938" class="outline-3">
|
||||
<h3 id="org6940938"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgacf8580" class="outline-3">
|
||||
<h3 id="orgacf8580"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org0053724" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8400610" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad434c2" class="outline-3">
|
||||
<h3 id="orgad434c2"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgaac894b" class="outline-3">
|
||||
<h3 id="orgaac894b"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1062,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org75aeab2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org34e51dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeaa9eea" class="outline-3">
|
||||
<h3 id="orgeaa9eea"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org99dbe9e" class="outline-3">
|
||||
<h3 id="org99dbe9e"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org631c3ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf636b8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d95410" class="outline-3">
|
||||
<h3 id="org3d95410"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org9da8a2b" class="outline-3">
|
||||
<h3 id="org9da8a2b"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1374,7 +1374,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="orgeb39eb9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbad7174" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60e04dc" class="outline-3">
|
||||
<h3 id="org60e04dc"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org17f163c" class="outline-3">
|
||||
<h3 id="org17f163c"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org03de877" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5280077" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95b9f49" class="outline-4">
|
||||
<h4 id="org95b9f49"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org24da40d" class="outline-4">
|
||||
<h4 id="org24da40d"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e8a7d0" class="outline-3">
|
||||
<h3 id="org2e8a7d0"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgee6cc89" class="outline-3">
|
||||
<h3 id="orgee6cc89"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org290d89e" class="outline-2">
|
||||
<h2 id="org290d89e"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgb1d082d" class="outline-2">
|
||||
<h2 id="orgb1d082d"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdbaa20d">1. Context handling</a>
|
||||
<li><a href="#org1602da7">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org9867dd6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf49ab5e">1.2. Creation</a></li>
|
||||
<li><a href="#org1b3dcfd">1.3. Locking</a></li>
|
||||
<li><a href="#orgdc8791f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org5e05461">1.5. Destroy</a></li>
|
||||
<li><a href="#org0ad71a4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgea43b51">1.2. Creation</a></li>
|
||||
<li><a href="#org7b7a890">1.3. Locking</a></li>
|
||||
<li><a href="#org1f9262d">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6bc64c4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbaa20d" class="outline-2">
|
||||
<h2 id="orgdbaa20d"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org1602da7" class="outline-2">
|
||||
<h2 id="org1602da7"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -351,7 +351,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org6e32008"><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="org0368c01"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9867dd6" class="outline-3">
|
||||
<h3 id="org9867dd6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0ad71a4" class="outline-3">
|
||||
<h3 id="org0ad71a4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgf49ab5e"><code>qmckl_context_create</code></a> <a href="#org5e05461"><code>qmckl_context_destroy</code></a> and <a href="#orgdc8791f"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgea43b51"><code>qmckl_context_create</code></a> <a href="#org6bc64c4"><code>qmckl_context_destroy</code></a> and <a href="#org1f9262d"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf49ab5e" class="outline-3">
|
||||
<h3 id="orgf49ab5e"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgea43b51" class="outline-3">
|
||||
<h3 id="orgea43b51"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1b3dcfd" class="outline-3">
|
||||
<h3 id="org1b3dcfd"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org7b7a890" class="outline-3">
|
||||
<h3 id="org7b7a890"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdc8791f" class="outline-3">
|
||||
<h3 id="orgdc8791f"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org1f9262d" class="outline-3">
|
||||
<h3 id="org1f9262d"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5e05461" class="outline-3">
|
||||
<h3 id="org5e05461"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org6bc64c4" class="outline-3">
|
||||
<h3 id="org6bc64c4"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga5b34d5">1. Context</a>
|
||||
<li><a href="#org48fbe61">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgce83ea0">1.1. Data structure</a></li>
|
||||
<li><a href="#org3d55aa5">1.2. Access functions</a></li>
|
||||
<li><a href="#org1852129">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgdde5023">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org48d1b4f">1.5. Test</a></li>
|
||||
<li><a href="#org7d09734">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb413f67">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd02e9dd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org409616e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgbc017f3">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15a324b">2. Computation</a>
|
||||
<li><a href="#orgeb18cc8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org11ab601">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgfa1d1e7">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org18d9834">2.1.1. Get</a></li>
|
||||
<li><a href="#org13e6d85">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgdba72f6">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4bbcb6b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb61dab9">2.1.5. Test</a></li>
|
||||
<li><a href="#orga352db5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfcbc238">2.1.2. Provide</a></li>
|
||||
<li><a href="#org09147ce">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org68afd68">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgae0fd8c">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2898ed6">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org172da93">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3437322">2.2.1. Get</a></li>
|
||||
<li><a href="#org1fc3fd3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgda0b843">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgab8e45c">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org4d57baa">2.2.1. Get</a></li>
|
||||
<li><a href="#org6ae43dc">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge4146c9">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org4abcba1">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5b34d5" class="outline-2">
|
||||
<h2 id="orga5b34d5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org48fbe61" class="outline-2">
|
||||
<h2 id="org48fbe61"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce83ea0" class="outline-3">
|
||||
<h3 id="orgce83ea0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7d09734" class="outline-3">
|
||||
<h3 id="org7d09734"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d55aa5" class="outline-3">
|
||||
<h3 id="org3d55aa5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb413f67" class="outline-3">
|
||||
<h3 id="orgb413f67"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1852129" class="outline-3">
|
||||
<h3 id="org1852129"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd02e9dd" class="outline-3">
|
||||
<h3 id="orgd02e9dd"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdde5023" class="outline-3">
|
||||
<h3 id="orgdde5023"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org409616e" class="outline-3">
|
||||
<h3 id="org409616e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org48d1b4f" class="outline-3">
|
||||
<h3 id="org48d1b4f"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgbc017f3" class="outline-3">
|
||||
<h3 id="orgbc017f3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org15a324b" class="outline-2">
|
||||
<h2 id="org15a324b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgeb18cc8" class="outline-2">
|
||||
<h2 id="orgeb18cc8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org11ab601" class="outline-3">
|
||||
<h3 id="org11ab601"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgfa1d1e7" class="outline-3">
|
||||
<h3 id="orgfa1d1e7"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18d9834" class="outline-4">
|
||||
<h4 id="org18d9834"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga352db5" class="outline-4">
|
||||
<h4 id="orga352db5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13e6d85" class="outline-4">
|
||||
<h4 id="org13e6d85"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfcbc238" class="outline-4">
|
||||
<h4 id="orgfcbc238"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdba72f6" class="outline-4">
|
||||
<h4 id="orgdba72f6"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org09147ce" class="outline-4">
|
||||
<h4 id="org09147ce"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org41d007d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc499068" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bbcb6b" class="outline-4">
|
||||
<h4 id="org4bbcb6b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org68afd68" class="outline-4">
|
||||
<h4 id="org68afd68"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org46cfd6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7f9d64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb61dab9" class="outline-4">
|
||||
<h4 id="orgb61dab9"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgae0fd8c" class="outline-4">
|
||||
<h4 id="orgae0fd8c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2898ed6" class="outline-3">
|
||||
<h3 id="org2898ed6"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org172da93" class="outline-3">
|
||||
<h3 id="org172da93"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3437322" class="outline-4">
|
||||
<h4 id="org3437322"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4d57baa" class="outline-4">
|
||||
<h4 id="org4d57baa"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fc3fd3" class="outline-4">
|
||||
<h4 id="org1fc3fd3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org6ae43dc" class="outline-4">
|
||||
<h4 id="org6ae43dc"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda0b843" class="outline-4">
|
||||
<h4 id="orgda0b843"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orge4146c9" class="outline-4">
|
||||
<h4 id="orge4146c9"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8845951" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2b8fc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab8e45c" class="outline-4">
|
||||
<h4 id="orgab8e45c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org4abcba1" class="outline-4">
|
||||
<h4 id="org4abcba1"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org1eddac1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b423bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6816053">1. Squared distance</a>
|
||||
<li><a href="#orge62a08e">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb97f9f2">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org492e761">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf445185">1.1.1. Performance</a></li>
|
||||
<li><a href="#org6d5a2e7">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org185e7ce">2. Distance</a>
|
||||
<li><a href="#org115747a">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org722ae7b">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgf98638c">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4297a23">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org95231c6">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfc69ec4">2.1.3. Source</a></li>
|
||||
<li><a href="#org82b1a5d">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc88a1c4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb8eb538">2.1.2. C header</a></li>
|
||||
<li><a href="#orgbb71044">2.1.3. Source</a></li>
|
||||
<li><a href="#org1e57779">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org47a1030">3. Rescaled Distance</a>
|
||||
<li><a href="#orgc78fe93">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7a5ed40">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgfc92e99">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga197ff9">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcf8fdba">3.1.2. C header</a></li>
|
||||
<li><a href="#org59eb83b">3.1.3. Source</a></li>
|
||||
<li><a href="#org444b9a7">3.1.4. Performance</a></li>
|
||||
<li><a href="#org4c63e72">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaaf9d05">3.1.2. C header</a></li>
|
||||
<li><a href="#orgbc785dc">3.1.3. Source</a></li>
|
||||
<li><a href="#org83839da">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb07dbe9">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgbe7dbbb">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgb874f6b">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org68f6b84">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6816053" class="outline-2">
|
||||
<h2 id="org6816053"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orge62a08e" class="outline-2">
|
||||
<h2 id="orge62a08e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb97f9f2" class="outline-3">
|
||||
<h3 id="orgb97f9f2"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org492e761" class="outline-3">
|
||||
<h3 id="org492e761"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgfac24c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4d0487" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf445185" class="outline-4">
|
||||
<h4 id="orgf445185"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org6d5a2e7" class="outline-4">
|
||||
<h4 id="org6d5a2e7"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org185e7ce" class="outline-2">
|
||||
<h2 id="org185e7ce"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org115747a" class="outline-2">
|
||||
<h2 id="org115747a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org722ae7b" class="outline-3">
|
||||
<h3 id="org722ae7b"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgf98638c" class="outline-3">
|
||||
<h3 id="orgf98638c"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -713,7 +713,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org3e411d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce1d189" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4297a23" class="outline-4">
|
||||
<h4 id="org4297a23"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc88a1c4" class="outline-4">
|
||||
<h4 id="orgc88a1c4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95231c6" class="outline-4">
|
||||
<h4 id="org95231c6"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb8eb538" class="outline-4">
|
||||
<h4 id="orgb8eb538"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc69ec4" class="outline-4">
|
||||
<h4 id="orgfc69ec4"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgbb71044" class="outline-4">
|
||||
<h4 id="orgbb71044"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82b1a5d" class="outline-4">
|
||||
<h4 id="org82b1a5d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1e57779" class="outline-4">
|
||||
<h4 id="org1e57779"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47a1030" class="outline-2">
|
||||
<h2 id="org47a1030"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgc78fe93" class="outline-2">
|
||||
<h2 id="orgc78fe93"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7a5ed40" class="outline-3">
|
||||
<h3 id="org7a5ed40"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgfc92e99" class="outline-3">
|
||||
<h3 id="orgfc92e99"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1040,7 +1040,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org2041214" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3289c75" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga197ff9" class="outline-4">
|
||||
<h4 id="orga197ff9"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4c63e72" class="outline-4">
|
||||
<h4 id="org4c63e72"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf8fdba" class="outline-4">
|
||||
<h4 id="orgcf8fdba"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgaaf9d05" class="outline-4">
|
||||
<h4 id="orgaaf9d05"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59eb83b" class="outline-4">
|
||||
<h4 id="org59eb83b"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgbc785dc" class="outline-4">
|
||||
<h4 id="orgbc785dc"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org444b9a7" class="outline-4">
|
||||
<h4 id="org444b9a7"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org83839da" class="outline-4">
|
||||
<h4 id="org83839da"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb07dbe9" class="outline-2">
|
||||
<h2 id="orgb07dbe9"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgbe7dbbb" class="outline-2">
|
||||
<h2 id="orgbe7dbbb"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgb874f6b" class="outline-3">
|
||||
<h3 id="orgb874f6b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org68f6b84" class="outline-3">
|
||||
<h3 id="org68f6b84"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org2fddec3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcec1dca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0c33b70">1. Context</a>
|
||||
<li><a href="#orgc1f6bf8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org02740c7">1.1. Data structure</a></li>
|
||||
<li><a href="#org109b7db">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9dbdd90">1.3. Access functions</a>
|
||||
<li><a href="#orgc39f806">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcbce3fa">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd1ad2c8">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga42876a">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb91cc21">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org12571d7">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgdc194ec">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org42b00e9">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org1578cf0">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a3f9bd">1.4. Test</a></li>
|
||||
<li><a href="#orge6d6fe8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9464bb2">2. Computation</a>
|
||||
<li><a href="#orgd5f2b3c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org971192f">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org26b4d39">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org104cf40">2.1.1. Get</a></li>
|
||||
<li><a href="#org15925ac">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgaaf6e91">2.1.3. Test</a></li>
|
||||
<li><a href="#org81d1240">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb3c41bb">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2e47595">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06c6f0f">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org5a5c0ad">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org9acb769">2.2.1. Get</a></li>
|
||||
<li><a href="#orge6189dc">2.2.2. Compute</a></li>
|
||||
<li><a href="#org69800c9">2.2.3. Test</a></li>
|
||||
<li><a href="#org6cef645">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd886db1">2.2.2. Compute</a></li>
|
||||
<li><a href="#org662fbd9">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2abeffc">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org41460ed">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org54e1e56">2.3.1. Get</a></li>
|
||||
<li><a href="#orga358fc4">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb5d1bc8">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb7283fc">2.3.1. Get</a></li>
|
||||
<li><a href="#orgad9e53a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5319975">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9661696">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org4c94b53">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org31192fe">2.4.1. Get</a></li>
|
||||
<li><a href="#org01e990c">2.4.2. Compute</a></li>
|
||||
<li><a href="#org47b9a95">2.4.3. Test</a></li>
|
||||
<li><a href="#orgdf2065c">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb5f03ea">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgca9e0ae">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4629271">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org5ad2ec0">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c33b70" class="outline-2">
|
||||
<h2 id="org0c33b70"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc1f6bf8" class="outline-2">
|
||||
<h2 id="orgc1f6bf8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02740c7" class="outline-3">
|
||||
<h3 id="org02740c7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc39f806" class="outline-3">
|
||||
<h3 id="orgc39f806"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org109b7db" class="outline-3">
|
||||
<h3 id="org109b7db"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcbce3fa" class="outline-3">
|
||||
<h3 id="orgcbce3fa"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dbdd90" class="outline-3">
|
||||
<h3 id="org9dbdd90"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgd1ad2c8" class="outline-3">
|
||||
<h3 id="orgd1ad2c8"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga42876a" class="outline-4">
|
||||
<h4 id="orga42876a"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgdc194ec" class="outline-4">
|
||||
<h4 id="orgdc194ec"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb91cc21" class="outline-4">
|
||||
<h4 id="orgb91cc21"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org42b00e9" class="outline-4">
|
||||
<h4 id="org42b00e9"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12571d7" class="outline-4">
|
||||
<h4 id="org12571d7"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org1578cf0" class="outline-4">
|
||||
<h4 id="org1578cf0"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1a3f9bd" class="outline-3">
|
||||
<h3 id="org1a3f9bd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orge6d6fe8" class="outline-3">
|
||||
<h3 id="orge6d6fe8"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9464bb2" class="outline-2">
|
||||
<h2 id="org9464bb2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd5f2b3c" class="outline-2">
|
||||
<h2 id="orgd5f2b3c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org971192f" class="outline-3">
|
||||
<h3 id="org971192f"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org26b4d39" class="outline-3">
|
||||
<h3 id="org26b4d39"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org104cf40" class="outline-4">
|
||||
<h4 id="org104cf40"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org81d1240" class="outline-4">
|
||||
<h4 id="org81d1240"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15925ac" class="outline-4">
|
||||
<h4 id="org15925ac"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb3c41bb" class="outline-4">
|
||||
<h4 id="orgb3c41bb"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org8930772" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5500ecb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaf6e91" class="outline-4">
|
||||
<h4 id="orgaaf6e91"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2e47595" class="outline-4">
|
||||
<h4 id="org2e47595"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06c6f0f" class="outline-3">
|
||||
<h3 id="org06c6f0f"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org5a5c0ad" class="outline-3">
|
||||
<h3 id="org5a5c0ad"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9acb769" class="outline-4">
|
||||
<h4 id="org9acb769"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6cef645" class="outline-4">
|
||||
<h4 id="org6cef645"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6189dc" class="outline-4">
|
||||
<h4 id="orge6189dc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd886db1" class="outline-4">
|
||||
<h4 id="orgd886db1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgdda0bfb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdd8d6c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69800c9" class="outline-4">
|
||||
<h4 id="org69800c9"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org662fbd9" class="outline-4">
|
||||
<h4 id="org662fbd9"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2abeffc" class="outline-3">
|
||||
<h3 id="org2abeffc"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org41460ed" class="outline-3">
|
||||
<h3 id="org41460ed"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org54e1e56" class="outline-4">
|
||||
<h4 id="org54e1e56"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb7283fc" class="outline-4">
|
||||
<h4 id="orgb7283fc"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga358fc4" class="outline-4">
|
||||
<h4 id="orga358fc4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgad9e53a" class="outline-4">
|
||||
<h4 id="orgad9e53a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgd80b99e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org66d023a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5d1bc8" class="outline-4">
|
||||
<h4 id="orgb5d1bc8"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org5319975" class="outline-4">
|
||||
<h4 id="org5319975"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9661696" class="outline-3">
|
||||
<h3 id="org9661696"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org4c94b53" class="outline-3">
|
||||
<h3 id="org4c94b53"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31192fe" class="outline-4">
|
||||
<h4 id="org31192fe"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf2065c" class="outline-4">
|
||||
<h4 id="orgdf2065c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01e990c" class="outline-4">
|
||||
<h4 id="org01e990c"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb5f03ea" class="outline-4">
|
||||
<h4 id="orgb5f03ea"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orga5ff02d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a92abf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47b9a95" class="outline-4">
|
||||
<h4 id="org47b9a95"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgca9e0ae" class="outline-4">
|
||||
<h4 id="orgca9e0ae"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4629271" class="outline-3">
|
||||
<h3 id="org4629271"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org5ad2ec0" class="outline-3">
|
||||
<h3 id="org5ad2ec0"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcd0158c">-</a></li>
|
||||
<li><a href="#org82eb158">1. Decoding errors</a></li>
|
||||
<li><a href="#org987ea2c">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd0d5b76">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0bbbd6e">4. Get the error</a></li>
|
||||
<li><a href="#org829eab0">5. Failing</a></li>
|
||||
<li><a href="#orgb24dcc7">6. Last error</a>
|
||||
<li><a href="#org305eb01">-</a></li>
|
||||
<li><a href="#org6e4e325">1. Decoding errors</a></li>
|
||||
<li><a href="#org60ab923">2. Data structure in context</a></li>
|
||||
<li><a href="#org4b42bc0">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org93749a7">4. Get the error</a></li>
|
||||
<li><a href="#orga5c300b">5. Failing</a></li>
|
||||
<li><a href="#org7d692ed">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org1942477">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgfcd852f">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf33fced">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgdff93dd">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3aeb08">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org0a29ea9">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd0158c" class="outline-2">
|
||||
<h2 id="orgcd0158c">-</h2>
|
||||
<div class="outline-text-2" id="text-orgcd0158c">
|
||||
<div id="outline-container-org305eb01" class="outline-2">
|
||||
<h2 id="org305eb01">-</h2>
|
||||
<div class="outline-text-2" id="text-org305eb01">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org92fe9b8"><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="org7db2c95"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgab4b1a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f8064d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82eb158" class="outline-2">
|
||||
<h2 id="org82eb158"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org6e4e325" class="outline-2">
|
||||
<h2 id="org6e4e325"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org987ea2c" class="outline-2">
|
||||
<h2 id="org987ea2c"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org60ab923" class="outline-2">
|
||||
<h2 id="org60ab923"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0d5b76" class="outline-2">
|
||||
<h2 id="orgd0d5b76"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org4b42bc0" class="outline-2">
|
||||
<h2 id="org4b42bc0"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0bbbd6e" class="outline-2">
|
||||
<h2 id="org0bbbd6e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org93749a7" class="outline-2">
|
||||
<h2 id="org93749a7"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org829eab0" class="outline-2">
|
||||
<h2 id="org829eab0"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orga5c300b" class="outline-2">
|
||||
<h2 id="orga5c300b"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb24dcc7" class="outline-2">
|
||||
<h2 id="orgb24dcc7"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org7d692ed" class="outline-2">
|
||||
<h2 id="org7d692ed"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1942477" class="outline-3">
|
||||
<h3 id="org1942477"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgfcd852f" class="outline-3">
|
||||
<h3 id="orgfcd852f"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf33fced" class="outline-2">
|
||||
<h2 id="orgf33fced"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgdff93dd" class="outline-2">
|
||||
<h2 id="orgdff93dd"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3aeb08" class="outline-3">
|
||||
<h3 id="orgd3aeb08"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org0a29ea9" class="outline-3">
|
||||
<h3 id="org0a29ea9"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf632ea4">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org6bde271">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org58aee5b">1.1. Python</a></li>
|
||||
<li><a href="#org1490705">1.2. C</a></li>
|
||||
<li><a href="#org85cd6f1">1.3. Fortran</a></li>
|
||||
<li><a href="#org6f3a355">1.1. Python</a></li>
|
||||
<li><a href="#org10d8f60">1.2. C</a></li>
|
||||
<li><a href="#org03a15ba">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org341a8a6">2. Fortran</a>
|
||||
<li><a href="#org0b85034">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgad19652">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgf0b6796">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org81aa10c">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgf047bb5">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf632ea4" class="outline-2">
|
||||
<h2 id="orgf632ea4"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org6bde271" class="outline-2">
|
||||
<h2 id="org6bde271"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58aee5b" class="outline-3">
|
||||
<h3 id="org58aee5b"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org6f3a355" class="outline-3">
|
||||
<h3 id="org6f3a355"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1490705" class="outline-3">
|
||||
<h3 id="org1490705"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org10d8f60" class="outline-3">
|
||||
<h3 id="org10d8f60"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org85cd6f1" class="outline-3">
|
||||
<h3 id="org85cd6f1"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org03a15ba" class="outline-3">
|
||||
<h3 id="org03a15ba"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org341a8a6" class="outline-2">
|
||||
<h2 id="org341a8a6"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org0b85034" class="outline-2">
|
||||
<h2 id="org0b85034"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgad19652" class="outline-3">
|
||||
<h3 id="orgad19652"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org81aa10c" class="outline-3">
|
||||
<h3 id="org81aa10c"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orgd99ab54"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgf95198f"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0b6796" class="outline-3">
|
||||
<h3 id="orgf0b6796"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgf047bb5" class="outline-3">
|
||||
<h3 id="orgf047bb5"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb42b651">1. Context</a>
|
||||
<li><a href="#org80ce314">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd939d67">1.1. Data structure</a></li>
|
||||
<li><a href="#org6d69916">1.2. Access functions</a></li>
|
||||
<li><a href="#orga179efc">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc0871a1">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5fae2d0">2. Computation</a>
|
||||
<li><a href="#org7d95d32">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf7b1ec">2.1. Kinetic energy</a>
|
||||
<li><a href="#org14a3200">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org5e468a3">2.1.1. Get</a></li>
|
||||
<li><a href="#org176819b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0c6ee5b">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7c09add">2.1.4. Test</a></li>
|
||||
<li><a href="#orgfa686a5">2.1.1. Get</a></li>
|
||||
<li><a href="#org7076d2d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org514a913">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga3bd97a">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge952047">2.2. Potential energy</a>
|
||||
<li><a href="#org8226d1b">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orged080ab">2.2.1. Get</a></li>
|
||||
<li><a href="#org0f9920e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org02001b5">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org7cb9b7b">2.2.4. Test</a></li>
|
||||
<li><a href="#orgffc5f37">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc95580b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org09523ad">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org247962b">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged46d70">2.3. Local energy</a>
|
||||
<li><a href="#orgb711481">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0b626fc">2.3.1. Get</a></li>
|
||||
<li><a href="#org747aeae">2.3.2. Provide</a></li>
|
||||
<li><a href="#org73b15f0">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orge4c5329">2.3.4. Test</a></li>
|
||||
<li><a href="#orgbcb19cd">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf6d6688">2.3.2. Provide</a></li>
|
||||
<li><a href="#org90c17b8">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org20371c5">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8277ff5">2.4. Drift vector</a>
|
||||
<li><a href="#org4f849a4">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgc79848d">2.4.1. Get</a></li>
|
||||
<li><a href="#org8ff41fe">2.4.2. Provide</a></li>
|
||||
<li><a href="#org7fa95f1">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org9bd8e57">2.4.4. Test</a></li>
|
||||
<li><a href="#org7872a3a">2.4.1. Get</a></li>
|
||||
<li><a href="#org1585bbc">2.4.2. Provide</a></li>
|
||||
<li><a href="#org5ab0862">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7aa48fd">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb42b651" class="outline-2">
|
||||
<h2 id="orgb42b651"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org80ce314" class="outline-2">
|
||||
<h2 id="org80ce314"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd939d67" class="outline-3">
|
||||
<h3 id="orgd939d67"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga179efc" class="outline-3">
|
||||
<h3 id="orga179efc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d69916" class="outline-3">
|
||||
<h3 id="org6d69916"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc0871a1" class="outline-3">
|
||||
<h3 id="orgc0871a1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fae2d0" class="outline-2">
|
||||
<h2 id="org5fae2d0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7d95d32" class="outline-2">
|
||||
<h2 id="org7d95d32"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaf7b1ec" class="outline-3">
|
||||
<h3 id="orgaf7b1ec"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org14a3200" class="outline-3">
|
||||
<h3 id="org14a3200"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e468a3" class="outline-4">
|
||||
<h4 id="org5e468a3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfa686a5" class="outline-4">
|
||||
<h4 id="orgfa686a5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org176819b" class="outline-4">
|
||||
<h4 id="org176819b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7076d2d" class="outline-4">
|
||||
<h4 id="org7076d2d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c6ee5b" class="outline-4">
|
||||
<h4 id="org0c6ee5b"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org514a913" class="outline-4">
|
||||
<h4 id="org514a913"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org00c5d2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org40050c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c09add" class="outline-4">
|
||||
<h4 id="org7c09add"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orga3bd97a" class="outline-4">
|
||||
<h4 id="orga3bd97a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge952047" class="outline-3">
|
||||
<h3 id="orge952047"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org8226d1b" class="outline-3">
|
||||
<h3 id="org8226d1b"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged080ab" class="outline-4">
|
||||
<h4 id="orged080ab"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgffc5f37" class="outline-4">
|
||||
<h4 id="orgffc5f37"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f9920e" class="outline-4">
|
||||
<h4 id="org0f9920e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc95580b" class="outline-4">
|
||||
<h4 id="orgc95580b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02001b5" class="outline-4">
|
||||
<h4 id="org02001b5"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org09523ad" class="outline-4">
|
||||
<h4 id="org09523ad"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org968ae50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c618cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cb9b7b" class="outline-4">
|
||||
<h4 id="org7cb9b7b"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org247962b" class="outline-4">
|
||||
<h4 id="org247962b"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orged46d70" class="outline-3">
|
||||
<h3 id="orged46d70"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgb711481" class="outline-3">
|
||||
<h3 id="orgb711481"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0b626fc" class="outline-4">
|
||||
<h4 id="org0b626fc"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgbcb19cd" class="outline-4">
|
||||
<h4 id="orgbcb19cd"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org747aeae" class="outline-4">
|
||||
<h4 id="org747aeae"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf6d6688" class="outline-4">
|
||||
<h4 id="orgf6d6688"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73b15f0" class="outline-4">
|
||||
<h4 id="org73b15f0"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org90c17b8" class="outline-4">
|
||||
<h4 id="org90c17b8"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org7a91278" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8faf613" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4c5329" class="outline-4">
|
||||
<h4 id="orge4c5329"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org20371c5" class="outline-4">
|
||||
<h4 id="org20371c5"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8277ff5" class="outline-3">
|
||||
<h3 id="org8277ff5"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org4f849a4" class="outline-3">
|
||||
<h3 id="org4f849a4"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc79848d" class="outline-4">
|
||||
<h4 id="orgc79848d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7872a3a" class="outline-4">
|
||||
<h4 id="org7872a3a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ff41fe" class="outline-4">
|
||||
<h4 id="org8ff41fe"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org1585bbc" class="outline-4">
|
||||
<h4 id="org1585bbc"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fa95f1" class="outline-4">
|
||||
<h4 id="org7fa95f1"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org5ab0862" class="outline-4">
|
||||
<h4 id="org5ab0862"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="orgda79cd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2284dc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bd8e57" class="outline-4">
|
||||
<h4 id="org9bd8e57"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org7aa48fd" class="outline-4">
|
||||
<h4 id="org7aa48fd"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfe55f55">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge60083b">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7b215d3">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org20fd510">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org1159b30">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org1a960f5">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf75d6d2">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgef9f585">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe55f55" class="outline-2">
|
||||
<h2 id="orgfe55f55"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org1159b30" class="outline-2">
|
||||
<h2 id="org1159b30"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge60083b" class="outline-2">
|
||||
<h2 id="orge60083b"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org1a960f5" class="outline-2">
|
||||
<h2 id="org1a960f5"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b215d3" class="outline-2">
|
||||
<h2 id="org7b215d3"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgf75d6d2" class="outline-2">
|
||||
<h2 id="orgf75d6d2"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org20fd510" class="outline-2">
|
||||
<h2 id="org20fd510"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgef9f585" class="outline-2">
|
||||
<h2 id="orgef9f585"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
210
qmckl_mo.html
210
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6e52ba4">1. Context</a>
|
||||
<li><a href="#org5a8aa2b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org91b67d6">1.1. Data structure</a></li>
|
||||
<li><a href="#org3cb06c5">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org53271db">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org8248628">1.4. Access functions</a>
|
||||
<li><a href="#orgbaa5575">1.1. Data structure</a></li>
|
||||
<li><a href="#org5ecda89">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org53fa01b">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org2ff2dcc">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgeed8d4d">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgf4032bc">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea9b442">1.5. Update</a>
|
||||
<li><a href="#orgb2cdbdd">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org264c018">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org6f08afe">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f34dc1">2. Computation</a>
|
||||
<li><a href="#org92c508d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf9c2b9">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org96cba3e">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orge2af2c5">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org190ad8e">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org36593bf">2.2.1. Get</a></li>
|
||||
<li><a href="#org133a05f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9d1603a">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgb985e30">2.2.4. HPC version</a>
|
||||
<li><a href="#orgbea62a8">2.2.1. Get</a></li>
|
||||
<li><a href="#org00495f2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3417b41">2.2.3. Compute</a></li>
|
||||
<li><a href="#org9cc4b4e">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5b68db">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orge97f13a">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org552611e">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org03f2888">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d645e0">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgfcc4c4e">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org3e6d71c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd9a408a">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgd18994a">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgb223fb0">2.3.1. Get</a></li>
|
||||
<li><a href="#org0ab5b68">2.3.2. Provide</a></li>
|
||||
<li><a href="#orga61708d">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0534a8b">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgb29bd77">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgafc5be5">2.4.1. Compute</a></li>
|
||||
<li><a href="#org6f2944e">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org020211b">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgcb51d9b">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge47a107">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org1305a86">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org264b83d">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgc17c5b8">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org6f123c1">2.5.1. Compute</a></li>
|
||||
<li><a href="#org25ad201">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8735dda">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org476d1e6">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org2185665">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org9500997">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67b3ba2">2.7. Test</a></li>
|
||||
<li><a href="#orgfed0690">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e52ba4" class="outline-2">
|
||||
<h2 id="org6e52ba4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5a8aa2b" class="outline-2">
|
||||
<h2 id="org5a8aa2b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91b67d6" class="outline-3">
|
||||
<h3 id="org91b67d6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbaa5575" class="outline-3">
|
||||
<h3 id="orgbaa5575"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cb06c5" class="outline-3">
|
||||
<h3 id="org3cb06c5"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5ecda89" class="outline-3">
|
||||
<h3 id="org5ecda89"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53271db" class="outline-3">
|
||||
<h3 id="org53271db"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org53fa01b" class="outline-3">
|
||||
<h3 id="org53fa01b"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8248628" class="outline-3">
|
||||
<h3 id="org8248628"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org2ff2dcc" class="outline-3">
|
||||
<h3 id="org2ff2dcc"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeed8d4d" class="outline-4">
|
||||
<h4 id="orgeed8d4d"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgf4032bc" class="outline-4">
|
||||
<h4 id="orgf4032bc"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea9b442" class="outline-3">
|
||||
<h3 id="orgea9b442"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgb2cdbdd" class="outline-3">
|
||||
<h3 id="orgb2cdbdd"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org264c018" class="outline-4">
|
||||
<h4 id="org264c018"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6f08afe" class="outline-4">
|
||||
<h4 id="org6f08afe"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f34dc1" class="outline-2">
|
||||
<h2 id="org3f34dc1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org92c508d" class="outline-2">
|
||||
<h2 id="org92c508d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbf9c2b9" class="outline-3">
|
||||
<h3 id="orgbf9c2b9"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orge2af2c5" class="outline-3">
|
||||
<h3 id="orge2af2c5"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org96cba3e" class="outline-3">
|
||||
<h3 id="org96cba3e"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org190ad8e" class="outline-3">
|
||||
<h3 id="org190ad8e"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org36593bf" class="outline-4">
|
||||
<h4 id="org36593bf"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbea62a8" class="outline-4">
|
||||
<h4 id="orgbea62a8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org133a05f" class="outline-4">
|
||||
<h4 id="org133a05f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org00495f2" class="outline-4">
|
||||
<h4 id="org00495f2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d1603a" class="outline-4">
|
||||
<h4 id="org9d1603a"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org3417b41" class="outline-4">
|
||||
<h4 id="org3417b41"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd6b645d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7002381" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb985e30" class="outline-4">
|
||||
<h4 id="orgb985e30"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org9cc4b4e" class="outline-4">
|
||||
<h4 id="org9cc4b4e"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd5b68db" class="outline-5">
|
||||
<h5 id="orgd5b68db"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org552611e" class="outline-5">
|
||||
<h5 id="org552611e"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -980,18 +980,23 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
}
|
||||
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;">#pragma</span> omp parallel <span style="color: #a020f0;">for</span>
|
||||
<span style="color: #483d8b;">#pragma</span> omp parallel
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
{
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">idx</span> = calloc((<span style="color: #228b22;">size_t</span>) ao_num, <span style="color: #a020f0;">sizeof</span>(int64_t));
|
||||
<span style="color: #228b22;">float</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">av1</span> = calloc((<span style="color: #228b22;">size_t</span>) ao_num, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">float</span>));
|
||||
assert (idx != <span style="color: #008b8b;">NULL</span>);
|
||||
assert (av1 != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;">#pragma</span> omp <span style="color: #a020f0;">for</span>
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ipoint</span>=0 ; ipoint < point_num ; ++ipoint) {
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = &(mo_value[ipoint*mo_num]);
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl1</span> = &(ao_value[ipoint*ao_num]);
|
||||
|
||||
// <span style="color: #b22222;">memset(vgl_sp, 0, mo_num*sizeof(float));</span>
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">idx</span> = calloc((<span style="color: #228b22;">size_t</span>) ao_num, <span style="color: #a020f0;">sizeof</span>(int64_t));
|
||||
<span style="color: #228b22;">float</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">av1</span> = calloc((<span style="color: #228b22;">size_t</span>) ao_num, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">float</span>));
|
||||
<span style="color: #228b22;">float</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">vgl_sp</span> = calloc((<span style="color: #228b22;">size_t</span>) mo_num, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">float</span>));
|
||||
assert (idx != <span style="color: #008b8b;">NULL</span>);
|
||||
assert (av1 != <span style="color: #008b8b;">NULL</span>);
|
||||
assert (vgl_sp != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
|
||||
@ -1045,9 +1050,10 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<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];
|
||||
}
|
||||
free(vgl_sp);
|
||||
}
|
||||
free(av1);
|
||||
free(idx);
|
||||
free(vgl_sp);
|
||||
}
|
||||
free(coefficient_t_sp);
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
@ -1058,8 +1064,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge97f13a" class="outline-5">
|
||||
<h5 id="orge97f13a"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org03f2888" class="outline-5">
|
||||
<h5 id="org03f2888"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1167,12 +1173,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d645e0" class="outline-3">
|
||||
<h3 id="org8d645e0"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgfcc4c4e" class="outline-3">
|
||||
<h3 id="orgfcc4c4e"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org3e6d71c" class="outline-4">
|
||||
<h4 id="org3e6d71c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb223fb0" class="outline-4">
|
||||
<h4 id="orgb223fb0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1196,8 +1202,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9a408a" class="outline-4">
|
||||
<h4 id="orgd9a408a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org0ab5b68" class="outline-4">
|
||||
<h4 id="org0ab5b68"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1281,10 +1287,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd18994a" class="outline-4">
|
||||
<h4 id="orgd18994a"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orga61708d" class="outline-4">
|
||||
<h4 id="orga61708d"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org61b2455" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8eeec57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1458,14 +1464,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0534a8b" class="outline-3">
|
||||
<h3 id="org0534a8b"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgb29bd77" class="outline-3">
|
||||
<h3 id="orgb29bd77"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgafc5be5" class="outline-4">
|
||||
<h4 id="orgafc5be5"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org020211b" class="outline-4">
|
||||
<h4 id="org020211b"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org75c8194" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf4def1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1704,8 +1710,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f2944e" class="outline-4">
|
||||
<h4 id="org6f2944e"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgcb51d9b" class="outline-4">
|
||||
<h4 id="orgcb51d9b"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1845,14 +1851,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge47a107" class="outline-3">
|
||||
<h3 id="orge47a107"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org1305a86" class="outline-3">
|
||||
<h3 id="org1305a86"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org264b83d" class="outline-4">
|
||||
<h4 id="org264b83d"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org6f123c1" class="outline-4">
|
||||
<h4 id="org6f123c1"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgd9f4922" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c893ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2148,8 +2154,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc17c5b8" class="outline-4">
|
||||
<h4 id="orgc17c5b8"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org25ad201" class="outline-4">
|
||||
<h4 id="org25ad201"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2350,8 +2356,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8735dda" class="outline-3">
|
||||
<h3 id="org8735dda"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org476d1e6" class="outline-3">
|
||||
<h3 id="org476d1e6"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2368,19 +2374,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2185665" class="outline-4">
|
||||
<h4 id="org2185665"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org9500997" class="outline-4">
|
||||
<h4 id="org9500997"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67b3ba2" class="outline-3">
|
||||
<h3 id="org67b3ba2"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgfed0690" class="outline-3">
|
||||
<h3 id="orgfed0690"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga6981c6">1. Context</a>
|
||||
<li><a href="#orgc5c1d71">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3b435ca">1.1. Data structure</a></li>
|
||||
<li><a href="#org863dcbd">1.2. Access functions</a></li>
|
||||
<li><a href="#org20c2280">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge13e1fa">1.4. Test</a></li>
|
||||
<li><a href="#org70b1b0e">1.1. Data structure</a></li>
|
||||
<li><a href="#org0dd2d9f">1.2. Access functions</a></li>
|
||||
<li><a href="#org0f6d09f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org91b131a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8eeb607">2. Computation</a>
|
||||
<li><a href="#org6d51e70">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgffe34ad">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org8a2cd79">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3d2c67">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbd38645">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6abe27c">2.1.3. Test</a></li>
|
||||
<li><a href="#orgfc1cb2a">2.1.1. Get</a></li>
|
||||
<li><a href="#org9380dd7">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5bb5f4d">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdad95ca">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org4c55837">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9cc043">2.2.1. Get</a></li>
|
||||
<li><a href="#orga7301a4">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4f237bb">2.2.3. Test</a></li>
|
||||
<li><a href="#orgec34008">2.2.1. Get</a></li>
|
||||
<li><a href="#org342ab6a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1d7afd8">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6981c6" class="outline-2">
|
||||
<h2 id="orga6981c6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc5c1d71" class="outline-2">
|
||||
<h2 id="orgc5c1d71"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b435ca" class="outline-3">
|
||||
<h3 id="org3b435ca"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org70b1b0e" class="outline-3">
|
||||
<h3 id="org70b1b0e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org863dcbd" class="outline-3">
|
||||
<h3 id="org863dcbd"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0dd2d9f" class="outline-3">
|
||||
<h3 id="org0dd2d9f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20c2280" class="outline-3">
|
||||
<h3 id="org20c2280"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0f6d09f" class="outline-3">
|
||||
<h3 id="org0f6d09f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge13e1fa" class="outline-3">
|
||||
<h3 id="orge13e1fa"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org91b131a" class="outline-3">
|
||||
<h3 id="org91b131a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eeb607" class="outline-2">
|
||||
<h2 id="org8eeb607"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6d51e70" class="outline-2">
|
||||
<h2 id="org6d51e70"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffe34ad" class="outline-3">
|
||||
<h3 id="orgffe34ad"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org8a2cd79" class="outline-3">
|
||||
<h3 id="org8a2cd79"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc3d2c67" class="outline-4">
|
||||
<h4 id="orgc3d2c67"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfc1cb2a" class="outline-4">
|
||||
<h4 id="orgfc1cb2a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd38645" class="outline-4">
|
||||
<h4 id="orgbd38645"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org9380dd7" class="outline-4">
|
||||
<h4 id="org9380dd7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgedfd1f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23b6637" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6abe27c" class="outline-4">
|
||||
<h4 id="org6abe27c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org5bb5f4d" class="outline-4">
|
||||
<h4 id="org5bb5f4d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdad95ca" class="outline-3">
|
||||
<h3 id="orgdad95ca"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org4c55837" class="outline-3">
|
||||
<h3 id="org4c55837"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9cc043" class="outline-4">
|
||||
<h4 id="orgf9cc043"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgec34008" class="outline-4">
|
||||
<h4 id="orgec34008"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7301a4" class="outline-4">
|
||||
<h4 id="orga7301a4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org342ab6a" class="outline-4">
|
||||
<h4 id="org342ab6a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8891bef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge95adc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f237bb" class="outline-4">
|
||||
<h4 id="org4f237bb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1d7afd8" class="outline-4">
|
||||
<h4 id="org1d7afd8"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,21 +346,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3ac9e18">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org7e26d26">2. Precision</a></li>
|
||||
<li><a href="#orgfc5204d">3. Range</a></li>
|
||||
<li><a href="#orgd1df2fd">4. Helper functions</a></li>
|
||||
<li><a href="#org75dc535">5. Approximate functions</a>
|
||||
<li><a href="#orgef86214">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgf758a5c">2. Precision</a></li>
|
||||
<li><a href="#orgebc9dfc">3. Range</a></li>
|
||||
<li><a href="#org19e6683">4. Helper functions</a></li>
|
||||
<li><a href="#org0ea4045">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3e7113">5.1. Exponential</a></li>
|
||||
<li><a href="#org5bbc8fd">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ac9e18" class="outline-2">
|
||||
<h2 id="org3ac9e18"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgef86214" class="outline-2">
|
||||
<h2 id="orgef86214"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -371,7 +371,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgdf7b82c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org496f9f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -415,8 +415,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e26d26" class="outline-2">
|
||||
<h2 id="org7e26d26"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgf758a5c" class="outline-2">
|
||||
<h2 id="orgf758a5c"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -503,8 +503,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc5204d" class="outline-2">
|
||||
<h2 id="orgfc5204d"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgebc9dfc" class="outline-2">
|
||||
<h2 id="orgebc9dfc"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -579,8 +579,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd1df2fd" class="outline-2">
|
||||
<h2 id="orgd1df2fd"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org19e6683" class="outline-2">
|
||||
<h2 id="org19e6683"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -596,12 +596,12 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org75dc535" class="outline-2">
|
||||
<h2 id="org75dc535"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org0ea4045" class="outline-2">
|
||||
<h2 id="org0ea4045"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgd3e7113" class="outline-3">
|
||||
<h3 id="orgd3e7113"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org5bbc8fd" class="outline-3">
|
||||
<h3 id="org5bbc8fd"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -656,7 +656,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org666f8c5">1. Context</a>
|
||||
<li><a href="#org08a0668">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1fcc36">1.1. Data structure</a></li>
|
||||
<li><a href="#org362edf5">1.2. Access functions</a>
|
||||
<li><a href="#orgae71741">1.1. Data structure</a></li>
|
||||
<li><a href="#org9e098f9">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2cce8c">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgf2328d8">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org410bf58">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org5a46911">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge07ba24">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6e6878b">1.4. Test</a></li>
|
||||
<li><a href="#org10eeb81">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge4a7640">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org666f8c5" class="outline-2">
|
||||
<h2 id="org666f8c5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org08a0668" class="outline-2">
|
||||
<h2 id="org08a0668"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1fcc36" class="outline-3">
|
||||
<h3 id="orgd1fcc36"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgae71741" class="outline-3">
|
||||
<h3 id="orgae71741"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org362edf5" class="outline-3">
|
||||
<h3 id="org362edf5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9e098f9" class="outline-3">
|
||||
<h3 id="org9e098f9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2cce8c" class="outline-4">
|
||||
<h4 id="orgb2cce8c"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org410bf58" class="outline-4">
|
||||
<h4 id="org410bf58"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2328d8" class="outline-4">
|
||||
<h4 id="orgf2328d8"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org5a46911" class="outline-4">
|
||||
<h4 id="org5a46911"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge07ba24" class="outline-3">
|
||||
<h3 id="orge07ba24"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org10eeb81" class="outline-3">
|
||||
<h3 id="org10eeb81"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6e6878b" class="outline-3">
|
||||
<h3 id="org6e6878b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orge4a7640" class="outline-3">
|
||||
<h3 id="orge4a7640"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org01f1d99">1. Headers</a></li>
|
||||
<li><a href="#org5a425f5">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org893f3e5">1. Headers</a></li>
|
||||
<li><a href="#orga3985ec">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orge942593">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org2cb3a3e">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd24b006">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org9db5a36">2.1.2. API</a></li>
|
||||
<li><a href="#org0f1bfd3">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org3e18019">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orga45e2a1">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org8bafc4c">2.1.2. API</a></li>
|
||||
<li><a href="#org6c1143b">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org1fe538b">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org64c1f2b">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgd0adcb5">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org600b438">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org13e5107">2.1.6. C sources</a></li>
|
||||
<li><a href="#org18e91d0">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org490e87f">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgdeddf5b">2.1.9. Tests</a></li>
|
||||
<li><a href="#org475befc">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb0ca855">2.1.6. C sources</a></li>
|
||||
<li><a href="#org1f8c688">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org62ee987">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgdaef598">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org629e503">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org6fcf81b">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org212c9ea">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orga305271">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4f6eeaf">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgde3a74a">3.1.2. API</a></li>
|
||||
<li><a href="#orgea729a5">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd549252">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org0ab1e0b">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org81ad767">3.1.2. API</a></li>
|
||||
<li><a href="#org8227e02">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org9a4d7a3">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd439a45">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgd62499f">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c09476">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdeedc6a">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgf6ad96b">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3c73d36">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgda2702d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org64f7615">3.1.6. C sources</a></li>
|
||||
<li><a href="#orga271465">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org58d47dc">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e6b48a">4. Woodbury 2x2</a>
|
||||
<li><a href="#orgfbb184b">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgd83f99a">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgfe314c6">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgac79074">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgcc4be3b">4.1.2. API</a></li>
|
||||
<li><a href="#org0acb3b5">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf9e210e">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org0ded0fe">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org313b8f6">4.1.2. API</a></li>
|
||||
<li><a href="#org60bab2f">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf465c6d">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge6f0766">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org420fff7">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7b3637">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7ef7ea8">4.1.6. C sources</a></li>
|
||||
<li><a href="#org15b4931">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org890d036">4.1.8. Performance</a></li>
|
||||
<li><a href="#org582e65a">4.1.9. Tests</a></li>
|
||||
<li><a href="#org7b08f8c">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf7a1b2b">4.1.6. C sources</a></li>
|
||||
<li><a href="#org7a0c1db">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org25bf7fe">4.1.8. Performance</a></li>
|
||||
<li><a href="#org7dc3365">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e8853a">5. Woodbury 3x3</a>
|
||||
<li><a href="#org500b118">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbfa8ae">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgaf6aa76">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf94d362">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org81ddd6d">5.1.2. API</a></li>
|
||||
<li><a href="#org5920da1">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org532cf39">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgc82d41b">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org469fa44">5.1.2. API</a></li>
|
||||
<li><a href="#orge32af6b">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orga6cc827">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org6e53d0e">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org3bc2e16">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9285bcd">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org4938b1b">5.1.6. C sources</a></li>
|
||||
<li><a href="#orged88656">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5508647">5.1.8. Performance</a></li>
|
||||
<li><a href="#org823b69f">5.1.9. Tests</a></li>
|
||||
<li><a href="#org9870414">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org737a0ed">5.1.6. C sources</a></li>
|
||||
<li><a href="#org20c5910">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf7e4088">5.1.8. Performance</a></li>
|
||||
<li><a href="#org2594bfb">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43d114a">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgd31592c">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org7f87597">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org25963d4">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3eb264a">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org706b37a">6.1.2. API</a></li>
|
||||
<li><a href="#org8983965">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgedcbf98">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org45ca0c5">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd73f99d">6.1.2. API</a></li>
|
||||
<li><a href="#org5bb8954">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org073ced6">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org8e918e3">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org6388389">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org13876c9">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9bc1831">6.1.6. C source</a></li>
|
||||
<li><a href="#orgf704961">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org30af76a">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org6643832">6.1.9. Test</a></li>
|
||||
<li><a href="#org2aa73ad">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf073af8">6.1.6. C source</a></li>
|
||||
<li><a href="#org9c3f43b">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0dc8f93">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgcf446ec">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc375901">7. End of files</a></li>
|
||||
<li><a href="#orgf998215">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01f1d99" class="outline-2">
|
||||
<h2 id="org01f1d99"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org893f3e5" class="outline-2">
|
||||
<h2 id="org893f3e5"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5a425f5" class="outline-2">
|
||||
<h2 id="org5a425f5"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orga3985ec" class="outline-2">
|
||||
<h2 id="orga3985ec"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge942593" class="outline-3">
|
||||
<h3 id="orge942593"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org2cb3a3e" class="outline-3">
|
||||
<h3 id="org2cb3a3e"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd24b006" class="outline-4">
|
||||
<h4 id="orgd24b006"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orga45e2a1" class="outline-4">
|
||||
<h4 id="orga45e2a1"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9db5a36" class="outline-4">
|
||||
<h4 id="org9db5a36"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org8bafc4c" class="outline-4">
|
||||
<h4 id="org8bafc4c"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org2aded16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b6f320" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f1bfd3" class="outline-4">
|
||||
<h4 id="org0f1bfd3"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org6c1143b" class="outline-4">
|
||||
<h4 id="org6c1143b"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e18019" class="outline-4">
|
||||
<h4 id="org3e18019"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1fe538b" class="outline-4">
|
||||
<h4 id="org1fe538b"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64c1f2b" class="outline-5">
|
||||
<h5 id="org64c1f2b"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd0adcb5" class="outline-5">
|
||||
<h5 id="orgd0adcb5"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org600b438" class="outline-4">
|
||||
<h4 id="org600b438"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org475befc" class="outline-4">
|
||||
<h4 id="org475befc"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13e5107" class="outline-4">
|
||||
<h4 id="org13e5107"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb0ca855" class="outline-4">
|
||||
<h4 id="orgb0ca855"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org0e078bd"><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="org53de331"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgbb7dc01"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5f41e95"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org050cbf4"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org7c4f040"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18e91d0" class="outline-4">
|
||||
<h4 id="org18e91d0"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org1f8c688" class="outline-4">
|
||||
<h4 id="org1f8c688"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org490e87f" class="outline-4">
|
||||
<h4 id="org490e87f"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org62ee987" class="outline-4">
|
||||
<h4 id="org62ee987"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdeddf5b" class="outline-4">
|
||||
<h4 id="orgdeddf5b"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgdaef598" class="outline-4">
|
||||
<h4 id="orgdaef598"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org629e503" class="outline-2">
|
||||
<h2 id="org629e503"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org6fcf81b" class="outline-2">
|
||||
<h2 id="org6fcf81b"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org212c9ea" class="outline-3">
|
||||
<h3 id="org212c9ea"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orga305271" class="outline-3">
|
||||
<h3 id="orga305271"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f6eeaf" class="outline-4">
|
||||
<h4 id="org4f6eeaf"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org0ab1e0b" class="outline-4">
|
||||
<h4 id="org0ab1e0b"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde3a74a" class="outline-4">
|
||||
<h4 id="orgde3a74a"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org81ad767" class="outline-4">
|
||||
<h4 id="org81ad767"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgf8c92ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga01b4f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea729a5" class="outline-4">
|
||||
<h4 id="orgea729a5"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org8227e02" class="outline-4">
|
||||
<h4 id="org8227e02"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd549252" class="outline-4">
|
||||
<h4 id="orgd549252"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org9a4d7a3" class="outline-4">
|
||||
<h4 id="org9a4d7a3"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd439a45" class="outline-5">
|
||||
<h5 id="orgd439a45"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd62499f" class="outline-5">
|
||||
<h5 id="orgd62499f"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c09476" class="outline-4">
|
||||
<h4 id="org5c09476"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgda2702d" class="outline-4">
|
||||
<h4 id="orgda2702d"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdeedc6a" class="outline-4">
|
||||
<h4 id="orgdeedc6a"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org64f7615" class="outline-4">
|
||||
<h4 id="org64f7615"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org7c1f044"><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="org3265607"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgb910b60"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5decd85"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org1eec6eb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgab788a6"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6ad96b" class="outline-4">
|
||||
<h4 id="orgf6ad96b"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga271465" class="outline-4">
|
||||
<h4 id="orga271465"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c73d36" class="outline-4">
|
||||
<h4 id="org3c73d36"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org58d47dc" class="outline-4">
|
||||
<h4 id="org58d47dc"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1e6b48a" class="outline-2">
|
||||
<h2 id="org1e6b48a"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgfbb184b" class="outline-2">
|
||||
<h2 id="orgfbb184b"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd83f99a" class="outline-3">
|
||||
<h3 id="orgd83f99a"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgfe314c6" class="outline-3">
|
||||
<h3 id="orgfe314c6"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac79074" class="outline-4">
|
||||
<h4 id="orgac79074"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org0ded0fe" class="outline-4">
|
||||
<h4 id="org0ded0fe"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc4be3b" class="outline-4">
|
||||
<h4 id="orgcc4be3b"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org313b8f6" class="outline-4">
|
||||
<h4 id="org313b8f6"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org5226742" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ec43d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0acb3b5" class="outline-4">
|
||||
<h4 id="org0acb3b5"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org60bab2f" class="outline-4">
|
||||
<h4 id="org60bab2f"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9e210e" class="outline-4">
|
||||
<h4 id="orgf9e210e"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf465c6d" class="outline-4">
|
||||
<h4 id="orgf465c6d"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6f0766" class="outline-5">
|
||||
<h5 id="orge6f0766"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org420fff7" class="outline-5">
|
||||
<h5 id="org420fff7"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7b3637" class="outline-4">
|
||||
<h4 id="orgc7b3637"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org7b08f8c" class="outline-4">
|
||||
<h4 id="org7b08f8c"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ef7ea8" class="outline-4">
|
||||
<h4 id="org7ef7ea8"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgf7a1b2b" class="outline-4">
|
||||
<h4 id="orgf7a1b2b"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org9a0b353"><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="org2c123f4"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15b4931" class="outline-4">
|
||||
<h4 id="org15b4931"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org7a0c1db" class="outline-4">
|
||||
<h4 id="org7a0c1db"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org890d036" class="outline-4">
|
||||
<h4 id="org890d036"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org25bf7fe" class="outline-4">
|
||||
<h4 id="org25bf7fe"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org582e65a" class="outline-4">
|
||||
<h4 id="org582e65a"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org7dc3365" class="outline-4">
|
||||
<h4 id="org7dc3365"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3e8853a" class="outline-2">
|
||||
<h2 id="org3e8853a"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org500b118" class="outline-2">
|
||||
<h2 id="org500b118"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgbbfa8ae" class="outline-3">
|
||||
<h3 id="orgbbfa8ae"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgaf6aa76" class="outline-3">
|
||||
<h3 id="orgaf6aa76"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf94d362" class="outline-4">
|
||||
<h4 id="orgf94d362"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgc82d41b" class="outline-4">
|
||||
<h4 id="orgc82d41b"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81ddd6d" class="outline-4">
|
||||
<h4 id="org81ddd6d"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org469fa44" class="outline-4">
|
||||
<h4 id="org469fa44"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgb5f23db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb6120b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5920da1" class="outline-4">
|
||||
<h4 id="org5920da1"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orge32af6b" class="outline-4">
|
||||
<h4 id="orge32af6b"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org532cf39" class="outline-4">
|
||||
<h4 id="org532cf39"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga6cc827" class="outline-4">
|
||||
<h4 id="orga6cc827"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e53d0e" class="outline-5">
|
||||
<h5 id="org6e53d0e"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org3bc2e16" class="outline-5">
|
||||
<h5 id="org3bc2e16"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9285bcd" class="outline-4">
|
||||
<h4 id="org9285bcd"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org9870414" class="outline-4">
|
||||
<h4 id="org9870414"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4938b1b" class="outline-4">
|
||||
<h4 id="org4938b1b"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org737a0ed" class="outline-4">
|
||||
<h4 id="org737a0ed"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge80f100"><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="org08ac9ad"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged88656" class="outline-4">
|
||||
<h4 id="orged88656"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org20c5910" class="outline-4">
|
||||
<h4 id="org20c5910"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5508647" class="outline-4">
|
||||
<h4 id="org5508647"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgf7e4088" class="outline-4">
|
||||
<h4 id="orgf7e4088"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org823b69f" class="outline-4">
|
||||
<h4 id="org823b69f"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org2594bfb" class="outline-4">
|
||||
<h4 id="org2594bfb"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org43d114a" class="outline-2">
|
||||
<h2 id="org43d114a"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgd31592c" class="outline-2">
|
||||
<h2 id="orgd31592c"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org7f87597" class="outline-3">
|
||||
<h3 id="org7f87597"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org25963d4" class="outline-3">
|
||||
<h3 id="org25963d4"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eb264a" class="outline-4">
|
||||
<h4 id="org3eb264a"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org45ca0c5" class="outline-4">
|
||||
<h4 id="org45ca0c5"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org706b37a" class="outline-4">
|
||||
<h4 id="org706b37a"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgd73f99d" class="outline-4">
|
||||
<h4 id="orgd73f99d"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org3855590" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge202b53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8983965" class="outline-4">
|
||||
<h4 id="org8983965"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5bb8954" class="outline-4">
|
||||
<h4 id="org5bb8954"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedcbf98" class="outline-4">
|
||||
<h4 id="orgedcbf98"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org073ced6" class="outline-4">
|
||||
<h4 id="org073ced6"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e918e3" class="outline-5">
|
||||
<h5 id="org8e918e3"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org6388389" class="outline-5">
|
||||
<h5 id="org6388389"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13876c9" class="outline-4">
|
||||
<h4 id="org13876c9"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org2aa73ad" class="outline-4">
|
||||
<h4 id="org2aa73ad"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bc1831" class="outline-4">
|
||||
<h4 id="org9bc1831"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgf073af8" class="outline-4">
|
||||
<h4 id="orgf073af8"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org1a8586e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5616f59"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf704961" class="outline-4">
|
||||
<h4 id="orgf704961"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org9c3f43b" class="outline-4">
|
||||
<h4 id="org9c3f43b"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30af76a" class="outline-4">
|
||||
<h4 id="org30af76a"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org0dc8f93" class="outline-4">
|
||||
<h4 id="org0dc8f93"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6643832" class="outline-4">
|
||||
<h4 id="org6643832"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgcf446ec" class="outline-4">
|
||||
<h4 id="orgcf446ec"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgc375901" class="outline-2">
|
||||
<h2 id="orgc375901"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgf998215" class="outline-2">
|
||||
<h2 id="orgf998215"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6849a7f">1. CHBrClF</a>
|
||||
<li><a href="#orgc20c4d0">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2819a6">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1060c92">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgaf377c4">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgced837d">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgb256584">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgdb0f986">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgddc3759">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org91dc742">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org506327a">2. N2</a>
|
||||
<li><a href="#orgdca02a2">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org72289d9">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9115b47">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org22720eb">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org0733a77">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org001427d">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org65a92dd">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6849a7f" class="outline-2">
|
||||
<h2 id="org6849a7f"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgc20c4d0" class="outline-2">
|
||||
<h2 id="orgc20c4d0"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb2819a6" class="outline-3">
|
||||
<h3 id="orgb2819a6"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb256584" class="outline-3">
|
||||
<h3 id="orgb256584"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1060c92" class="outline-3">
|
||||
<h3 id="org1060c92"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgdb0f986" class="outline-3">
|
||||
<h3 id="orgdb0f986"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf377c4" class="outline-3">
|
||||
<h3 id="orgaf377c4"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgddc3759" class="outline-3">
|
||||
<h3 id="orgddc3759"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgced837d" class="outline-3">
|
||||
<h3 id="orgced837d"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org91dc742" class="outline-3">
|
||||
<h3 id="org91dc742"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org506327a" class="outline-2">
|
||||
<h2 id="org506327a"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgdca02a2" class="outline-2">
|
||||
<h2 id="orgdca02a2"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72289d9" class="outline-3">
|
||||
<h3 id="org72289d9"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0733a77" class="outline-3">
|
||||
<h3 id="org0733a77"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9115b47" class="outline-3">
|
||||
<h3 id="org9115b47"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org001427d" class="outline-3">
|
||||
<h3 id="org001427d"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22720eb" class="outline-3">
|
||||
<h3 id="org22720eb"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org65a92dd" class="outline-3">
|
||||
<h3 id="org65a92dd"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org017a845">1. Local functions</a>
|
||||
<li><a href="#org3ac9e63">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0ed7393">1.1. Open file</a></li>
|
||||
<li><a href="#org5f57e5b">1.2. Electron</a></li>
|
||||
<li><a href="#org44e5725">1.3. Nucleus</a>
|
||||
<li><a href="#org76ef09e">1.1. Open file</a></li>
|
||||
<li><a href="#org77c7b79">1.2. Electron</a></li>
|
||||
<li><a href="#orgb2f6c65">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org7344bc3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgf96379b">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgc0656e5">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org9428c9b">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orga0d9f18">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org2a39785">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04d1b85">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org137bf09">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org0fb0ded">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgfa98826">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org8d635a1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org33d0bb3">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge92de7e">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgceade71">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1250878">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org45251df">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org0f1a3d5">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga17f2e1">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org65df19f">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org7bf7d81">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0fe09f6">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org83a4f5d">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org3db0aa1">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org2bb5d6b">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org29c293e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org75cca00">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org26a5ebb">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgbaa527d">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org9c4bef0">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org4e9ad49">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgbeaae46">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgd56c3f2">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge4bfb79">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org6ca5858">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org71b5d34">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgf02a60c">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46ad96e">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge3408cd">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org2015254">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgde1ae52">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgbefca0d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org825578b">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a3c184">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgde42e14">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a38e5b">2. Read everything</a></li>
|
||||
<li><a href="#orga5a07ce">3. Test</a>
|
||||
<li><a href="#orge2090fa">2. Read everything</a></li>
|
||||
<li><a href="#org385a49e">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgc79a6b5">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgb6873bc">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org7137894">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org60d2080">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org79c8dce">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org32141d0">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgb7b8e30">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org9d317a5">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org017a845" class="outline-2">
|
||||
<h2 id="org017a845"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org3ac9e63" class="outline-2">
|
||||
<h2 id="org3ac9e63"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ed7393" class="outline-3">
|
||||
<h3 id="org0ed7393"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org76ef09e" class="outline-3">
|
||||
<h3 id="org76ef09e"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f57e5b" class="outline-3">
|
||||
<h3 id="org5f57e5b"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org77c7b79" class="outline-3">
|
||||
<h3 id="org77c7b79"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44e5725" class="outline-3">
|
||||
<h3 id="org44e5725"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgb2f6c65" class="outline-3">
|
||||
<h3 id="orgb2f6c65"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7344bc3" class="outline-4">
|
||||
<h4 id="org7344bc3"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org9428c9b" class="outline-4">
|
||||
<h4 id="org9428c9b"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf96379b" class="outline-4">
|
||||
<h4 id="orgf96379b"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orga0d9f18" class="outline-4">
|
||||
<h4 id="orga0d9f18"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0656e5" class="outline-4">
|
||||
<h4 id="orgc0656e5"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org2a39785" class="outline-4">
|
||||
<h4 id="org2a39785"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04d1b85" class="outline-3">
|
||||
<h3 id="org04d1b85"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org137bf09" class="outline-3">
|
||||
<h3 id="org137bf09"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fb0ded" class="outline-4">
|
||||
<h4 id="org0fb0ded"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org3db0aa1" class="outline-4">
|
||||
<h4 id="org3db0aa1"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa98826" class="outline-4">
|
||||
<h4 id="orgfa98826"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org2bb5d6b" class="outline-4">
|
||||
<h4 id="org2bb5d6b"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d635a1" class="outline-4">
|
||||
<h4 id="org8d635a1"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org29c293e" class="outline-4">
|
||||
<h4 id="org29c293e"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33d0bb3" class="outline-4">
|
||||
<h4 id="org33d0bb3"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org75cca00" class="outline-4">
|
||||
<h4 id="org75cca00"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge92de7e" class="outline-4">
|
||||
<h4 id="orge92de7e"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org26a5ebb" class="outline-4">
|
||||
<h4 id="org26a5ebb"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceade71" class="outline-4">
|
||||
<h4 id="orgceade71"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgbaa527d" class="outline-4">
|
||||
<h4 id="orgbaa527d"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1250878" class="outline-4">
|
||||
<h4 id="org1250878"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org9c4bef0" class="outline-4">
|
||||
<h4 id="org9c4bef0"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45251df" class="outline-4">
|
||||
<h4 id="org45251df"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org4e9ad49" class="outline-4">
|
||||
<h4 id="org4e9ad49"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f1a3d5" class="outline-4">
|
||||
<h4 id="org0f1a3d5"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgbeaae46" class="outline-4">
|
||||
<h4 id="orgbeaae46"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga17f2e1" class="outline-4">
|
||||
<h4 id="orga17f2e1"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgd56c3f2" class="outline-4">
|
||||
<h4 id="orgd56c3f2"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65df19f" class="outline-4">
|
||||
<h4 id="org65df19f"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orge4bfb79" class="outline-4">
|
||||
<h4 id="orge4bfb79"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bf7d81" class="outline-4">
|
||||
<h4 id="org7bf7d81"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org6ca5858" class="outline-4">
|
||||
<h4 id="org6ca5858"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fe09f6" class="outline-4">
|
||||
<h4 id="org0fe09f6"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org71b5d34" class="outline-4">
|
||||
<h4 id="org71b5d34"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83a4f5d" class="outline-4">
|
||||
<h4 id="org83a4f5d"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgf02a60c" class="outline-4">
|
||||
<h4 id="orgf02a60c"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org46ad96e" class="outline-3">
|
||||
<h3 id="org46ad96e"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge3408cd" class="outline-3">
|
||||
<h3 id="orge3408cd"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2015254" class="outline-4">
|
||||
<h4 id="org2015254"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgbefca0d" class="outline-4">
|
||||
<h4 id="orgbefca0d"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde1ae52" class="outline-4">
|
||||
<h4 id="orgde1ae52"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org825578b" class="outline-4">
|
||||
<h4 id="org825578b"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a3c184" class="outline-3">
|
||||
<h3 id="org1a3c184"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgde42e14" class="outline-3">
|
||||
<h3 id="orgde42e14"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0a38e5b" class="outline-2">
|
||||
<h2 id="org0a38e5b"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orge2090fa" class="outline-2">
|
||||
<h2 id="orge2090fa"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5a07ce" class="outline-2">
|
||||
<h2 id="orga5a07ce"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org385a49e" class="outline-2">
|
||||
<h2 id="org385a49e"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc79a6b5" class="outline-4">
|
||||
<h4 id="orgc79a6b5"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org79c8dce" class="outline-4">
|
||||
<h4 id="org79c8dce"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6873bc" class="outline-4">
|
||||
<h4 id="orgb6873bc"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org32141d0" class="outline-4">
|
||||
<h4 id="org32141d0"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7137894" class="outline-4">
|
||||
<h4 id="org7137894"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgb7b8e30" class="outline-4">
|
||||
<h4 id="orgb7b8e30"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60d2080" class="outline-4">
|
||||
<h4 id="org60d2080"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org9d317a5" class="outline-4">
|
||||
<h4 id="org9d317a5"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 00:20 -->
|
||||
<!-- 2023-11-29 Wed 01:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge8e86e9">1. Verificarlo probes</a>
|
||||
<li><a href="#orgd538722">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgde19f7d">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org339007f">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgede478d">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org46c6903">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org9862918">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga25033e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf515b64">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf21e6e2">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org5e6d33b">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgf4cd533">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc0d47d">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgd7eb595">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8e86e9" class="outline-2">
|
||||
<h2 id="orge8e86e9"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgd538722" class="outline-2">
|
||||
<h2 id="orgd538722"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgde19f7d" class="outline-3">
|
||||
<h3 id="orgde19f7d"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orga25033e" class="outline-3">
|
||||
<h3 id="orga25033e"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org339007f" class="outline-3">
|
||||
<h3 id="org339007f"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgf515b64" class="outline-3">
|
||||
<h3 id="orgf515b64"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgede478d" class="outline-3">
|
||||
<h3 id="orgede478d"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgf21e6e2" class="outline-3">
|
||||
<h3 id="orgf21e6e2"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46c6903" class="outline-3">
|
||||
<h3 id="org46c6903"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org5e6d33b" class="outline-3">
|
||||
<h3 id="org5e6d33b"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9862918" class="outline-3">
|
||||
<h3 id="org9862918"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orgf4cd533" class="outline-3">
|
||||
<h3 id="orgf4cd533"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc0d47d" class="outline-2">
|
||||
<h2 id="orgbc0d47d"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgd7eb595" class="outline-2">
|
||||
<h2 id="orgd7eb595"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 00:20</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 01:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user