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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-12-13 Fri 02:01 -->
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<!-- 2024-12-13 Fri 13:37 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
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||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-12-13 Fri 02:01 -->
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<!-- 2024-12-13 Fri 13:37 -->
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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>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#org507ab5b">1. Installing QMCkl</a>
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||||
<li><a href="#orgb9fc025">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org7ce452d">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org73dd65b">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orga60a628">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org9540668">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="#orgd1ebc6b">2. Using QMCkl</a></li>
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||||
<li><a href="#orgc2e2602">3. Developing in QMCkl</a>
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||||
<li><a href="#org8816b41">2. Using QMCkl</a></li>
|
||||
<li><a href="#org9f80aeb">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgb308f75">3.1. Literate programming</a></li>
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||||
<li><a href="#orgd07f22c">3.2. Source code editing</a></li>
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||||
<li><a href="#org504edd4">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org0ae8b52">3.4. Coding rules</a></li>
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<li><a href="#org8af692a">3.5. Design of the library</a></li>
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<li><a href="#org4011e24">3.6. Naming conventions</a></li>
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<li><a href="#org727f476">3.7. Application programming interface</a></li>
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<li><a href="#orgdc87d06">3.8. Global state</a></li>
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||||
<li><a href="#org8fb9afd">3.9. Headers</a></li>
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<li><a href="#org8976aae">3.10. Low-level functions</a></li>
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<li><a href="#org313d3e9">3.11. High-level functions</a></li>
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<li><a href="#org3ebed2c">3.12. Numerical precision</a></li>
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<li><a href="#orgde8555a">3.13. Algorithms</a></li>
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||||
<li><a href="#org4097b69">3.1. Literate programming</a></li>
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||||
<li><a href="#org20d0a63">3.2. Source code editing</a></li>
|
||||
<li><a href="#org2fb3c41">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org12e62a4">3.4. Coding rules</a></li>
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||||
<li><a href="#orgb863a38">3.5. Design of the library</a></li>
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||||
<li><a href="#orgf4a952e">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgb6d3356">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org59dc42a">3.8. Global state</a></li>
|
||||
<li><a href="#org042edb5">3.9. Headers</a></li>
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||||
<li><a href="#orgb35c2e3">3.10. Low-level functions</a></li>
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||||
<li><a href="#orga0cb3ef">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgec787f2">3.12. Numerical precision</a></li>
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<li><a href="#orgf1d8f7a">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-org507ab5b" class="outline-2">
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||||
<h2 id="org507ab5b"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgb9fc025" class="outline-2">
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||||
<h2 id="orgb9fc025"><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-org7ce452d" class="outline-3">
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<h3 id="org7ce452d"><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-orga60a628" class="outline-3">
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<h3 id="orga60a628"><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-org73dd65b" class="outline-3">
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<h3 id="org73dd65b"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org9540668" class="outline-3">
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<h3 id="org9540668"><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-orgd1ebc6b" class="outline-2">
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<h2 id="orgd1ebc6b"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org8816b41" class="outline-2">
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<h2 id="org8816b41"><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-orgc2e2602" class="outline-2">
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<h2 id="orgc2e2602"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org9f80aeb" class="outline-2">
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<h2 id="org9f80aeb"><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-orgb308f75" class="outline-3">
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<h3 id="orgb308f75"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org4097b69" class="outline-3">
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<h3 id="org4097b69"><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-orgd07f22c" class="outline-3">
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<h3 id="orgd07f22c"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org20d0a63" class="outline-3">
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||||
<h3 id="org20d0a63"><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-org504edd4" class="outline-3">
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<h3 id="org504edd4"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org2fb3c41" class="outline-3">
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<h3 id="org2fb3c41"><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-org0ae8b52" class="outline-3">
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<h3 id="org0ae8b52"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org12e62a4" class="outline-3">
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||||
<h3 id="org12e62a4"><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>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org8af692a" class="outline-3">
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||||
<h3 id="org8af692a"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgb863a38" class="outline-3">
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||||
<h3 id="orgb863a38"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org4011e24" class="outline-3">
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||||
<h3 id="org4011e24"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgf4a952e" class="outline-3">
|
||||
<h3 id="orgf4a952e"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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</div>
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<div id="outline-container-org727f476" class="outline-3">
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||||
<h3 id="org727f476"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgb6d3356" class="outline-3">
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||||
<h3 id="orgb6d3356"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orgdc87d06" class="outline-3">
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||||
<h3 id="orgdc87d06"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org59dc42a" class="outline-3">
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||||
<h3 id="org59dc42a"><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>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="orga247758">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org545afbd">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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||||
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||||
<div id="outline-container-org8fb9afd" class="outline-3">
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||||
<h3 id="org8fb9afd"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org042edb5" class="outline-3">
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||||
<h3 id="org042edb5"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8976aae" class="outline-3">
|
||||
<h3 id="org8976aae"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgb35c2e3" class="outline-3">
|
||||
<h3 id="orgb35c2e3"><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="#orga247758"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org545afbd"><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-org313d3e9" class="outline-3">
|
||||
<h3 id="org313d3e9"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orga0cb3ef" class="outline-3">
|
||||
<h3 id="orga0cb3ef"><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-org3ebed2c" class="outline-3">
|
||||
<h3 id="org3ebed2c"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgec787f2" class="outline-3">
|
||||
<h3 id="orgec787f2"><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="#orga247758"><code>context</code></a> variable.
|
||||
specified in the <a href="#org545afbd"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde8555a" class="outline-3">
|
||||
<h3 id="orgde8555a"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgf1d8f7a" class="outline-3">
|
||||
<h3 id="orgf1d8f7a"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org36be85f">1. Introduction</a></li>
|
||||
<li><a href="#org2bd0e72">2. Context</a>
|
||||
<li><a href="#orga44b40f">1. Introduction</a></li>
|
||||
<li><a href="#org3a7c54a">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2afd740">2.1. Constant data</a>
|
||||
<li><a href="#org52abc1c">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7375ba">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org7ce1015">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0a2d59e">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc69b777">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org7a3e748">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org5ede326">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29e18d1">2.1.2. Access functions</a>
|
||||
<li><a href="#org9563c0e">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb80990a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org916ce2d">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org616d2c6">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgf98f37b">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30b05b1">2.2. Computed data</a>
|
||||
<li><a href="#org110880c">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org1a6d94a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org74e0d64">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org4c9adfc">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgf939d83">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org9b6794b">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgee91255">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee714f6">3. Radial part</a>
|
||||
<li><a href="#orgfde20cb">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7d89619">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org5eefe64">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2a308f5">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org3c29318">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgba6a7d5">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org7d48c52">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2760e5">4. Polynomial part</a>
|
||||
<li><a href="#org22bb3b3">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7dac788">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org80e6489">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgd6203d3">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org88581f1">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgacfaf93">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgf7a6fa6">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgadc96a1">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orge764bb3">5.2. Values only</a>
|
||||
<li><a href="#org1898b3f">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgdede336">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org27869f7">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5068458">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org71af21d">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org65d5888">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5413c7c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgba999c9">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d9324f">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orge5ab51f">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdef8b7">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org6d10d32">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgd8cf850">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgb9c8db1">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org9640bbf">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orge03bd25">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36be85f" class="outline-2">
|
||||
<h2 id="org36be85f"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orga44b40f" class="outline-2">
|
||||
<h2 id="orga44b40f"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bd0e72" class="outline-2">
|
||||
<h2 id="org2bd0e72"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org3a7c54a" class="outline-2">
|
||||
<h2 id="org3a7c54a"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2afd740" class="outline-3">
|
||||
<h3 id="org2afd740"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org52abc1c" class="outline-3">
|
||||
<h3 id="org52abc1c"><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="orgc88ceb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ea843b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org0cd0bcd"><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="orgcd91e0b"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgf4fa1b3"><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="org150035a"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7375ba" class="outline-4">
|
||||
<h4 id="orgb7375ba"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org7ce1015" class="outline-4">
|
||||
<h4 id="org7ce1015"><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="#org2bd0e72">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org3a7c54a">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a2d59e" class="outline-5">
|
||||
<h5 id="org0a2d59e"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org7a3e748" class="outline-5">
|
||||
<h5 id="org7a3e748"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc69b777" class="outline-5">
|
||||
<h5 id="orgc69b777"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org5ede326" class="outline-5">
|
||||
<h5 id="org5ede326"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29e18d1" class="outline-4">
|
||||
<h4 id="org29e18d1"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org9563c0e" class="outline-4">
|
||||
<h4 id="org9563c0e"><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="#org2bd0e72">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org3a7c54a">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb80990a" class="outline-5">
|
||||
<h5 id="orgb80990a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org616d2c6" class="outline-5">
|
||||
<h5 id="org616d2c6"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org916ce2d" class="outline-5">
|
||||
<h5 id="org916ce2d"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf98f37b" class="outline-5">
|
||||
<h5 id="orgf98f37b"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30b05b1" class="outline-3">
|
||||
<h3 id="org30b05b1"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org110880c" class="outline-3">
|
||||
<h3 id="org110880c"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a6d94a" class="outline-4">
|
||||
<h4 id="org1a6d94a"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgf939d83" class="outline-4">
|
||||
<h4 id="orgf939d83"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74e0d64" class="outline-4">
|
||||
<h4 id="org74e0d64"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org9b6794b" class="outline-4">
|
||||
<h4 id="org9b6794b"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c9adfc" class="outline-4">
|
||||
<h4 id="org4c9adfc"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgee91255" class="outline-4">
|
||||
<h4 id="orgee91255"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1556,7 +1556,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org5eefe64">3.2</a>.
|
||||
See section <a href="#orgba6a7d5">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org5eefe64">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org2a308f5">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org7d48c52">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org2a308f5">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="#orgacfaf93">5</a>.
|
||||
See section <a href="#orgf7a6fa6">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orgacfaf93">5</a>.
|
||||
the current coordinates. See section <a href="#orgf7a6fa6">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee714f6" class="outline-2">
|
||||
<h2 id="orgee714f6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgfde20cb" class="outline-2">
|
||||
<h2 id="orgfde20cb"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7d89619" class="outline-3">
|
||||
<h3 id="org7d89619"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org3c29318" class="outline-3">
|
||||
<h3 id="org3c29318"><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-org5eefe64" class="outline-3">
|
||||
<h3 id="org5eefe64"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgba6a7d5" class="outline-3">
|
||||
<h3 id="orgba6a7d5"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org5a69c2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaab2a52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a308f5" class="outline-3">
|
||||
<h3 id="org2a308f5"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org7d48c52" class="outline-3">
|
||||
<h3 id="org7d48c52"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org7dda9de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdd03819" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2760e5" class="outline-2">
|
||||
<h2 id="orge2760e5"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org22bb3b3" class="outline-2">
|
||||
<h2 id="org22bb3b3"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2249,8 +2249,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dac788" class="outline-3">
|
||||
<h3 id="org7dac788"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgd6203d3" class="outline-3">
|
||||
<h3 id="orgd6203d3"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2262,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgb5d1cf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b2eb02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80e6489" class="outline-3">
|
||||
<h3 id="org80e6489"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org88581f1" class="outline-3">
|
||||
<h3 id="org88581f1"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2449,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgb898a40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2781f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,12 +3245,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacfaf93" class="outline-2">
|
||||
<h2 id="orgacfaf93"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgf7a6fa6" class="outline-2">
|
||||
<h2 id="orgf7a6fa6"><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-orgadc96a1" class="outline-3">
|
||||
<h3 id="orgadc96a1"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org1898b3f" class="outline-3">
|
||||
<h3 id="org1898b3f"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3416,14 +3416,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge764bb3" class="outline-3">
|
||||
<h3 id="orge764bb3"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-orgdede336" class="outline-3">
|
||||
<h3 id="orgdede336"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org27869f7" class="outline-4">
|
||||
<h4 id="org27869f7"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org65d5888" class="outline-4">
|
||||
<h4 id="org65d5888"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgb4842bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d08820" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3663,10 +3663,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5068458" class="outline-4">
|
||||
<h4 id="org5068458"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5413c7c" class="outline-4">
|
||||
<h4 id="org5413c7c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org26ab1ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01b04b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3824,8 +3824,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71af21d" class="outline-4">
|
||||
<h4 id="org71af21d"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgba999c9" class="outline-4">
|
||||
<h4 id="orgba999c9"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3874,14 +3874,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d9324f" class="outline-3">
|
||||
<h3 id="org7d9324f"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orge5ab51f" class="outline-3">
|
||||
<h3 id="orge5ab51f"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbdef8b7" class="outline-4">
|
||||
<h4 id="orgbdef8b7"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgb9c8db1" class="outline-4">
|
||||
<h4 id="orgb9c8db1"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org1d99f3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd86689e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4149,10 +4149,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d10d32" class="outline-4">
|
||||
<h4 id="org6d10d32"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org9640bbf" class="outline-4">
|
||||
<h4 id="org9640bbf"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org73a2c53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc5cfd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4311,8 +4311,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd8cf850" class="outline-4">
|
||||
<h4 id="orgd8cf850"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orge03bd25" class="outline-4">
|
||||
<h4 id="orge03bd25"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4364,7 +4364,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org0c84805">-</a></li>
|
||||
<li><a href="#orgfcb9146">1. Data types</a>
|
||||
<li><a href="#orgf646eb7">-</a></li>
|
||||
<li><a href="#orgfe7cc67">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgb6ecb17">1.1. Vector</a></li>
|
||||
<li><a href="#orge42d935">1.2. Matrix</a></li>
|
||||
<li><a href="#org6c87e53">1.3. Tensor</a></li>
|
||||
<li><a href="#org2b032bb">1.4. Reshaping</a>
|
||||
<li><a href="#org950dbd8">1.1. Vector</a></li>
|
||||
<li><a href="#org11944b0">1.2. Matrix</a></li>
|
||||
<li><a href="#org327edbb">1.3. Tensor</a></li>
|
||||
<li><a href="#org2c2a2d0">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbae897">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org04936c3">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org466ad1c">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org0412269">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgcebe849">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org98ad5d3">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org2cc4511">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org32b2e82">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org7956fc3">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org218e842">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org501e5c8">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgd1577f8">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc772480">1.5. Access macros</a></li>
|
||||
<li><a href="#org0bc5cd4">1.6. Set all elements</a>
|
||||
<li><a href="#orgaed1190">1.5. Access macros</a></li>
|
||||
<li><a href="#orgb957177">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org27271a3">1.6.1. Vector</a></li>
|
||||
<li><a href="#org14728ff">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org604776a">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org615d613">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgc00f4bc">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org7b8da77">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb4f6e1d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org7f5e2f1">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orge655c5b">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgadfa6f2">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d1349b">2. Matrix operations</a>
|
||||
<li><a href="#orga493353">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org3e1db05">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org79ac06a">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org34a273d">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org3563bb2">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org6c73721">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgcc3a17a">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org3545e08">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org3941daf">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org55948d5">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org8454c7a">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc016624">2.5.1. C interface</a></li>
|
||||
<li><a href="#orga5de660">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d843df">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgdcd3c37">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad2f89b">3. Utilities</a></li>
|
||||
<li><a href="#org6147a4c">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c84805" class="outline-2">
|
||||
<h2 id="org0c84805">-</h2>
|
||||
<div class="outline-text-2" id="text-org0c84805">
|
||||
<div id="outline-container-orgf646eb7" class="outline-2">
|
||||
<h2 id="orgf646eb7">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf646eb7">
|
||||
<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-orgfcb9146" class="outline-2">
|
||||
<h2 id="orgfcb9146"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgfe7cc67" class="outline-2">
|
||||
<h2 id="orgfe7cc67"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb6ecb17" class="outline-3">
|
||||
<h3 id="orgb6ecb17"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org950dbd8" class="outline-3">
|
||||
<h3 id="org950dbd8"><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-orge42d935" class="outline-3">
|
||||
<h3 id="orge42d935"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org11944b0" class="outline-3">
|
||||
<h3 id="org11944b0"><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-org6c87e53" class="outline-3">
|
||||
<h3 id="org6c87e53"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org327edbb" class="outline-3">
|
||||
<h3 id="org327edbb"><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-org2b032bb" class="outline-3">
|
||||
<h3 id="org2b032bb"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org2c2a2d0" class="outline-3">
|
||||
<h3 id="org2c2a2d0"><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-orgfbae897" class="outline-4">
|
||||
<h4 id="orgfbae897"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org2cc4511" class="outline-4">
|
||||
<h4 id="org2cc4511"><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-org04936c3" class="outline-4">
|
||||
<h4 id="org04936c3"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org32b2e82" class="outline-4">
|
||||
<h4 id="org32b2e82"><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-org466ad1c" class="outline-4">
|
||||
<h4 id="org466ad1c"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org7956fc3" class="outline-4">
|
||||
<h4 id="org7956fc3"><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-org0412269" class="outline-4">
|
||||
<h4 id="org0412269"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org218e842" class="outline-4">
|
||||
<h4 id="org218e842"><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-orgcebe849" class="outline-4">
|
||||
<h4 id="orgcebe849"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org501e5c8" class="outline-4">
|
||||
<h4 id="org501e5c8"><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-org98ad5d3" class="outline-4">
|
||||
<h4 id="org98ad5d3"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgd1577f8" class="outline-4">
|
||||
<h4 id="orgd1577f8"><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-orgc772480" class="outline-3">
|
||||
<h3 id="orgc772480"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgaed1190" class="outline-3">
|
||||
<h3 id="orgaed1190"><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-org0bc5cd4" class="outline-3">
|
||||
<h3 id="org0bc5cd4"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgb957177" class="outline-3">
|
||||
<h3 id="orgb957177"><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-org27271a3" class="outline-4">
|
||||
<h4 id="org27271a3"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org615d613" class="outline-4">
|
||||
<h4 id="org615d613"><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-org14728ff" class="outline-4">
|
||||
<h4 id="org14728ff"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgc00f4bc" class="outline-4">
|
||||
<h4 id="orgc00f4bc"><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-org604776a" class="outline-4">
|
||||
<h4 id="org604776a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org7b8da77" class="outline-4">
|
||||
<h4 id="org7b8da77"><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-orgb4f6e1d" class="outline-3">
|
||||
<h3 id="orgb4f6e1d"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orge655c5b" class="outline-3">
|
||||
<h3 id="orge655c5b"><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-org7f5e2f1" class="outline-3">
|
||||
<h3 id="org7f5e2f1"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgadfa6f2" class="outline-3">
|
||||
<h3 id="orgadfa6f2"><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-org0d1349b" class="outline-2">
|
||||
<h2 id="org0d1349b"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orga493353" class="outline-2">
|
||||
<h2 id="orga493353"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3e1db05" class="outline-3">
|
||||
<h3 id="org3e1db05"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgcc3a17a" class="outline-3">
|
||||
<h3 id="orgcc3a17a"><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="orgd1d045b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25c9b84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79ac06a" class="outline-3">
|
||||
<h3 id="org79ac06a"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org3545e08" class="outline-3">
|
||||
<h3 id="org3545e08"><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="org82b69ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0cf87a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34a273d" class="outline-3">
|
||||
<h3 id="org34a273d"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org3941daf" class="outline-3">
|
||||
<h3 id="org3941daf"><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="org136e395" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87d65ef" 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-org3563bb2" class="outline-3">
|
||||
<h3 id="org3563bb2"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org55948d5" class="outline-3">
|
||||
<h3 id="org55948d5"><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="org29bacdd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org869a75c" 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-org6c73721" class="outline-3">
|
||||
<h3 id="org6c73721"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org8454c7a" class="outline-3">
|
||||
<h3 id="org8454c7a"><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="org258b717" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97ac297" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc016624" class="outline-4">
|
||||
<h4 id="orgc016624"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orga5de660" class="outline-4">
|
||||
<h4 id="orga5de660"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d843df" class="outline-3">
|
||||
<h3 id="org8d843df"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgdcd3c37" class="outline-3">
|
||||
<h3 id="orgdcd3c37"><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-orgad2f89b" class="outline-2">
|
||||
<h2 id="orgad2f89b"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org6147a4c" class="outline-2">
|
||||
<h2 id="org6147a4c"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org328df59">1. Context handling</a>
|
||||
<li><a href="#org37ddc62">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgd96c330">1.1. Data structure</a></li>
|
||||
<li><a href="#org214b479">1.2. Creation</a></li>
|
||||
<li><a href="#org4034162">1.3. Locking</a></li>
|
||||
<li><a href="#org3a19d47">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6f5a129">1.5. Destroy</a></li>
|
||||
<li><a href="#org9e69e59">1.1. Data structure</a></li>
|
||||
<li><a href="#org53c47aa">1.2. Creation</a></li>
|
||||
<li><a href="#org80e4163">1.3. Locking</a></li>
|
||||
<li><a href="#orgbb37bf9">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org8257e25">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org328df59" class="outline-2">
|
||||
<h2 id="org328df59"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org37ddc62" class="outline-2">
|
||||
<h2 id="org37ddc62"><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="orgf27067b"><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="orgb0f7eab"><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-orgd96c330" class="outline-3">
|
||||
<h3 id="orgd96c330"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9e69e59" class="outline-3">
|
||||
<h3 id="org9e69e59"><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="#org214b479"><code>qmckl_context_create</code></a> <a href="#org6f5a129"><code>qmckl_context_destroy</code></a> and <a href="#org3a19d47"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org53c47aa"><code>qmckl_context_create</code></a> <a href="#org8257e25"><code>qmckl_context_destroy</code></a> and <a href="#orgbb37bf9"><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-org214b479" class="outline-3">
|
||||
<h3 id="org214b479"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org53c47aa" class="outline-3">
|
||||
<h3 id="org53c47aa"><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-org4034162" class="outline-3">
|
||||
<h3 id="org4034162"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org80e4163" class="outline-3">
|
||||
<h3 id="org80e4163"><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-org3a19d47" class="outline-3">
|
||||
<h3 id="org3a19d47"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgbb37bf9" class="outline-3">
|
||||
<h3 id="orgbb37bf9"><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-org6f5a129" class="outline-3">
|
||||
<h3 id="org6f5a129"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org8257e25" class="outline-3">
|
||||
<h3 id="org8257e25"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org26a3bc5">1. Context</a>
|
||||
<li><a href="#org0b4d02d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org54b70f7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfe5442c">1.2. Access functions</a></li>
|
||||
<li><a href="#org6eedc51">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbe94bf2">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga6f30c8">1.5. Test</a></li>
|
||||
<li><a href="#orgcdfdd48">1.1. Data structure</a></li>
|
||||
<li><a href="#org3dd4feb">1.2. Access functions</a></li>
|
||||
<li><a href="#orge007e3c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1e07cc2">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd326ee1">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7895e2c">2. Computation</a>
|
||||
<li><a href="#org0599757">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9f5c2f1">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgd53fd56">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9e8be0c">2.1.1. Get</a></li>
|
||||
<li><a href="#org7ac7472">2.1.2. Provide</a></li>
|
||||
<li><a href="#org608f372">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf75e62a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgc3e9609">2.1.5. Test</a></li>
|
||||
<li><a href="#orgd795c76">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaea3cb3">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2b6d767">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2eaa7a5">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgccc9ab6">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63abce0">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgb914612">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org7f20144">2.2.1. Get</a></li>
|
||||
<li><a href="#org020bc6d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2cfa211">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbc942e1">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgd70a2c0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbb3febb">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7c56ad2">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org13aa8a3">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-org26a3bc5" class="outline-2">
|
||||
<h2 id="org26a3bc5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0b4d02d" class="outline-2">
|
||||
<h2 id="org0b4d02d"><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-org54b70f7" class="outline-3">
|
||||
<h3 id="org54b70f7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcdfdd48" class="outline-3">
|
||||
<h3 id="orgcdfdd48"><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-orgfe5442c" class="outline-3">
|
||||
<h3 id="orgfe5442c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3dd4feb" class="outline-3">
|
||||
<h3 id="org3dd4feb"><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-org6eedc51" class="outline-3">
|
||||
<h3 id="org6eedc51"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge007e3c" class="outline-3">
|
||||
<h3 id="orge007e3c"><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-orgbe94bf2" class="outline-3">
|
||||
<h3 id="orgbe94bf2"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org1e07cc2" class="outline-3">
|
||||
<h3 id="org1e07cc2"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orga6f30c8" class="outline-3">
|
||||
<h3 id="orga6f30c8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgd326ee1" class="outline-3">
|
||||
<h3 id="orgd326ee1"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7895e2c" class="outline-2">
|
||||
<h2 id="org7895e2c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0599757" class="outline-2">
|
||||
<h2 id="org0599757"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9f5c2f1" class="outline-3">
|
||||
<h3 id="org9f5c2f1"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgd53fd56" class="outline-3">
|
||||
<h3 id="orgd53fd56"><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-org9e8be0c" class="outline-4">
|
||||
<h4 id="org9e8be0c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd795c76" class="outline-4">
|
||||
<h4 id="orgd795c76"><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-org7ac7472" class="outline-4">
|
||||
<h4 id="org7ac7472"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaea3cb3" class="outline-4">
|
||||
<h4 id="orgaea3cb3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org608f372" class="outline-4">
|
||||
<h4 id="org608f372"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org2b6d767" class="outline-4">
|
||||
<h4 id="org2b6d767"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgba1527d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge571a81" 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-orgf75e62a" class="outline-4">
|
||||
<h4 id="orgf75e62a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2eaa7a5" class="outline-4">
|
||||
<h4 id="org2eaa7a5"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orga81980e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3eda97e" 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-orgc3e9609" class="outline-4">
|
||||
<h4 id="orgc3e9609"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgccc9ab6" class="outline-4">
|
||||
<h4 id="orgccc9ab6"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63abce0" class="outline-3">
|
||||
<h3 id="org63abce0"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgb914612" class="outline-3">
|
||||
<h3 id="orgb914612"><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-org7f20144" class="outline-4">
|
||||
<h4 id="org7f20144"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd70a2c0" class="outline-4">
|
||||
<h4 id="orgd70a2c0"><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-org020bc6d" class="outline-4">
|
||||
<h4 id="org020bc6d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbb3febb" class="outline-4">
|
||||
<h4 id="orgbb3febb"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cfa211" class="outline-4">
|
||||
<h4 id="org2cfa211"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org7c56ad2" class="outline-4">
|
||||
<h4 id="org7c56ad2"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgf6c6b66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5aafa99" 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-orgbc942e1" class="outline-4">
|
||||
<h4 id="orgbc942e1"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org13aa8a3" class="outline-4">
|
||||
<h4 id="org13aa8a3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org31fcad9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16ea5a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org9109cdd">1. Squared distance</a>
|
||||
<li><a href="#org15be0f5">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4a50937">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgbaa24eb">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org34bcc32">1.1.1. Performance</a></li>
|
||||
<li><a href="#org0a0b038">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7023ebb">2. Distance</a>
|
||||
<li><a href="#org516bc77">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgde176e7">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org2bd929a">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4b96a7c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org07ca3f3">2.1.2. C header</a></li>
|
||||
<li><a href="#org34435ac">2.1.3. Source</a></li>
|
||||
<li><a href="#org7c57e84">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgee6a8ad">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org469d641">2.1.2. C header</a></li>
|
||||
<li><a href="#org68507c6">2.1.3. Source</a></li>
|
||||
<li><a href="#org13ca825">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd663973">3. Rescaled Distance</a>
|
||||
<li><a href="#org7937d65">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc81287">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org9516a9f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge9034eb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgea53df5">3.1.2. C header</a></li>
|
||||
<li><a href="#org495ed95">3.1.3. Source</a></li>
|
||||
<li><a href="#orgd418d0e">3.1.4. Performance</a></li>
|
||||
<li><a href="#org148df1d">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org08cbef9">3.1.2. C header</a></li>
|
||||
<li><a href="#orgfdbbc40">3.1.3. Source</a></li>
|
||||
<li><a href="#org3aa58f2">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3dd9e99">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgfb444af">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org6f1f8b7">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgd60c9b6">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9109cdd" class="outline-2">
|
||||
<h2 id="org9109cdd"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org15be0f5" class="outline-2">
|
||||
<h2 id="org15be0f5"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4a50937" class="outline-3">
|
||||
<h3 id="org4a50937"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgbaa24eb" class="outline-3">
|
||||
<h3 id="orgbaa24eb"><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="org31333ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29968ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34bcc32" class="outline-4">
|
||||
<h4 id="org34bcc32"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org0a0b038" class="outline-4">
|
||||
<h4 id="org0a0b038"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -689,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7023ebb" class="outline-2">
|
||||
<h2 id="org7023ebb"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org516bc77" class="outline-2">
|
||||
<h2 id="org516bc77"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgde176e7" class="outline-3">
|
||||
<h3 id="orgde176e7"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org2bd929a" class="outline-3">
|
||||
<h3 id="org2bd929a"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -712,7 +712,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org293944d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6164edd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b96a7c" class="outline-4">
|
||||
<h4 id="org4b96a7c"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgee6a8ad" class="outline-4">
|
||||
<h4 id="orgee6a8ad"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -832,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07ca3f3" class="outline-4">
|
||||
<h4 id="org07ca3f3"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org469d641" class="outline-4">
|
||||
<h4 id="org469d641"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -853,8 +853,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34435ac" class="outline-4">
|
||||
<h4 id="org34435ac"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org68507c6" class="outline-4">
|
||||
<h4 id="org68507c6"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1004,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c57e84" class="outline-4">
|
||||
<h4 id="org7c57e84"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org13ca825" class="outline-4">
|
||||
<h4 id="org13ca825"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1015,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd663973" class="outline-2">
|
||||
<h2 id="orgd663973"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org7937d65" class="outline-2">
|
||||
<h2 id="org7937d65"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgcc81287" class="outline-3">
|
||||
<h3 id="orgcc81287"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org9516a9f" class="outline-3">
|
||||
<h3 id="org9516a9f"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1038,7 +1038,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgc5d9db6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84b4ae2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1146,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9034eb" class="outline-4">
|
||||
<h4 id="orge9034eb"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org148df1d" class="outline-4">
|
||||
<h4 id="org148df1d"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1165,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea53df5" class="outline-4">
|
||||
<h4 id="orgea53df5"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org08cbef9" class="outline-4">
|
||||
<h4 id="org08cbef9"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1187,8 +1187,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org495ed95" class="outline-4">
|
||||
<h4 id="org495ed95"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgfdbbc40" class="outline-4">
|
||||
<h4 id="orgfdbbc40"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd418d0e" class="outline-4">
|
||||
<h4 id="orgd418d0e"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3aa58f2" class="outline-4">
|
||||
<h4 id="org3aa58f2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1351,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3dd9e99" class="outline-2">
|
||||
<h2 id="org3dd9e99"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgfb444af" class="outline-2">
|
||||
<h2 id="orgfb444af"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org6f1f8b7" class="outline-3">
|
||||
<h3 id="org6f1f8b7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgd60c9b6" class="outline-3">
|
||||
<h3 id="orgd60c9b6"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1411,7 +1411,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org1832567" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd2660c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org8ce7abb">1. Context</a>
|
||||
<li><a href="#orgdf4bf0b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9bde3d9">1.1. Data structure</a></li>
|
||||
<li><a href="#org474b389">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org7f3bf68">1.3. Access functions</a>
|
||||
<li><a href="#orge505e27">1.1. Data structure</a></li>
|
||||
<li><a href="#org09538ff">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orge5feced">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge077087">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org6c01e53">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org2d8d89d">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org7254e09">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org8b4f2df">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org03f4b23">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org581a67f">1.4. Test</a></li>
|
||||
<li><a href="#orgf341c46">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5837e41">2. Computation</a>
|
||||
<li><a href="#orgdc5b1e1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6d01cb0">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgec8f356">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org57528e2">2.1.1. Get</a></li>
|
||||
<li><a href="#orgde4236b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org38d4b6f">2.1.3. Test</a></li>
|
||||
<li><a href="#org259c810">2.1.1. Get</a></li>
|
||||
<li><a href="#org170832d">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf96c764">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org326a932">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org3b471ea">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4522fb1">2.2.1. Get</a></li>
|
||||
<li><a href="#org0172aa2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2bddee7">2.2.3. Test</a></li>
|
||||
<li><a href="#org9a5613f">2.2.1. Get</a></li>
|
||||
<li><a href="#org82ddd27">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4ed4952">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2771320">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org4ac907f">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7107ec">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfed1585">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga7ed529">2.3.3. Test</a></li>
|
||||
<li><a href="#orga71f768">2.3.1. Get</a></li>
|
||||
<li><a href="#org92955b6">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb9e858a">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0ea9cc">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org2ea9e4a">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgb096de2">2.4.1. Get</a></li>
|
||||
<li><a href="#orgde9c829">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc716864">2.4.3. Test</a></li>
|
||||
<li><a href="#org41033db">2.4.1. Get</a></li>
|
||||
<li><a href="#orgdd926b9">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgdf9dbb5">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8415642">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org34e8998">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ce7abb" class="outline-2">
|
||||
<h2 id="org8ce7abb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdf4bf0b" class="outline-2">
|
||||
<h2 id="orgdf4bf0b"><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-org9bde3d9" class="outline-3">
|
||||
<h3 id="org9bde3d9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge505e27" class="outline-3">
|
||||
<h3 id="orge505e27"><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-org474b389" class="outline-3">
|
||||
<h3 id="org474b389"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org09538ff" class="outline-3">
|
||||
<h3 id="org09538ff"><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-org7f3bf68" class="outline-3">
|
||||
<h3 id="org7f3bf68"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orge5feced" class="outline-3">
|
||||
<h3 id="orge5feced"><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-orge077087" class="outline-4">
|
||||
<h4 id="orge077087"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org7254e09" class="outline-4">
|
||||
<h4 id="org7254e09"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c01e53" class="outline-4">
|
||||
<h4 id="org6c01e53"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org8b4f2df" class="outline-4">
|
||||
<h4 id="org8b4f2df"><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-org2d8d89d" class="outline-4">
|
||||
<h4 id="org2d8d89d"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org03f4b23" class="outline-4">
|
||||
<h4 id="org03f4b23"><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-org581a67f" class="outline-3">
|
||||
<h3 id="org581a67f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf341c46" class="outline-3">
|
||||
<h3 id="orgf341c46"><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-org5837e41" class="outline-2">
|
||||
<h2 id="org5837e41"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgdc5b1e1" class="outline-2">
|
||||
<h2 id="orgdc5b1e1"><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-org6d01cb0" class="outline-3">
|
||||
<h3 id="org6d01cb0"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgec8f356" class="outline-3">
|
||||
<h3 id="orgec8f356"><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-org57528e2" class="outline-4">
|
||||
<h4 id="org57528e2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org259c810" class="outline-4">
|
||||
<h4 id="org259c810"><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>
|
||||
@ -887,10 +887,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde4236b" class="outline-4">
|
||||
<h4 id="orgde4236b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org170832d" class="outline-4">
|
||||
<h4 id="org170832d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc360f46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org751b164" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -995,8 +995,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38d4b6f" class="outline-4">
|
||||
<h4 id="org38d4b6f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgf96c764" class="outline-4">
|
||||
<h4 id="orgf96c764"><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>));
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance, walk_num * elec_num *
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org326a932" class="outline-3">
|
||||
<h3 id="org326a932"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org3b471ea" class="outline-3">
|
||||
<h3 id="org3b471ea"><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
|
||||
@ -1049,8 +1049,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4522fb1" class="outline-4">
|
||||
<h4 id="org4522fb1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9a5613f" class="outline-4">
|
||||
<h4 id="org9a5613f"><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>);
|
||||
@ -1059,10 +1059,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0172aa2" class="outline-4">
|
||||
<h4 id="org0172aa2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org82ddd27" class="outline-4">
|
||||
<h4 id="org82ddd27"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgfc7470c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0fa7760" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bddee7" class="outline-4">
|
||||
<h4 id="org2bddee7"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4ed4952" class="outline-4">
|
||||
<h4 id="org4ed4952"><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];
|
||||
@ -1191,12 +1191,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2771320" class="outline-3">
|
||||
<h3 id="org2771320"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org4ac907f" class="outline-3">
|
||||
<h3 id="org4ac907f"><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-orgb7107ec" class="outline-4">
|
||||
<h4 id="orgb7107ec"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga71f768" class="outline-4">
|
||||
<h4 id="orga71f768"><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>);
|
||||
@ -1205,10 +1205,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfed1585" class="outline-4">
|
||||
<h4 id="orgfed1585"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org92955b6" class="outline-4">
|
||||
<h4 id="org92955b6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org9c76a17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf2644cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7ed529" class="outline-4">
|
||||
<h4 id="orga7ed529"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb9e858a" class="outline-4">
|
||||
<h4 id="orgb9e858a"><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">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0ea9cc" class="outline-3">
|
||||
<h3 id="orgf0ea9cc"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org2ea9e4a" class="outline-3">
|
||||
<h3 id="org2ea9e4a"><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
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb096de2" class="outline-4">
|
||||
<h4 id="orgb096de2"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org41033db" class="outline-4">
|
||||
<h4 id="org41033db"><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>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde9c829" class="outline-4">
|
||||
<h4 id="orgde9c829"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdd926b9" class="outline-4">
|
||||
<h4 id="orgdd926b9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org38d7005" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b833d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc716864" class="outline-4">
|
||||
<h4 id="orgc716864"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgdf9dbb5" class="outline-4">
|
||||
<h4 id="orgdf9dbb5"><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];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8415642" class="outline-3">
|
||||
<h3 id="org8415642"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org34e8998" class="outline-3">
|
||||
<h3 id="org34e8998"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org94a09bd">-</a></li>
|
||||
<li><a href="#org5909661">1. Decoding errors</a></li>
|
||||
<li><a href="#orge81e3c7">2. Data structure in context</a></li>
|
||||
<li><a href="#org57e64bd">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9778006">4. Get the error</a></li>
|
||||
<li><a href="#org86ab880">5. Failing</a></li>
|
||||
<li><a href="#orgc7fdccc">6. Last error</a>
|
||||
<li><a href="#org26916ac">-</a></li>
|
||||
<li><a href="#org71cfad9">1. Decoding errors</a></li>
|
||||
<li><a href="#orgb9d927a">2. Data structure in context</a></li>
|
||||
<li><a href="#org026eb80">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga792277">4. Get the error</a></li>
|
||||
<li><a href="#org40829a2">5. Failing</a></li>
|
||||
<li><a href="#org32bae64">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org6c406d1">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org4657d44">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb640252">7. Helper functions for debugging</a>
|
||||
<li><a href="#org367e5e1">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org613eaac">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org11ab671">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94a09bd" class="outline-2">
|
||||
<h2 id="org94a09bd">-</h2>
|
||||
<div class="outline-text-2" id="text-org94a09bd">
|
||||
<div id="outline-container-org26916ac" class="outline-2">
|
||||
<h2 id="org26916ac">-</h2>
|
||||
<div class="outline-text-2" id="text-org26916ac">
|
||||
<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="orgb0fe659"><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="org6df909c"><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="org81e57ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c48233" 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-org5909661" class="outline-2">
|
||||
<h2 id="org5909661"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org71cfad9" class="outline-2">
|
||||
<h2 id="org71cfad9"><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-orge81e3c7" class="outline-2">
|
||||
<h2 id="orge81e3c7"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgb9d927a" class="outline-2">
|
||||
<h2 id="orgb9d927a"><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-org57e64bd" class="outline-2">
|
||||
<h2 id="org57e64bd"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org026eb80" class="outline-2">
|
||||
<h2 id="org026eb80"><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-org9778006" class="outline-2">
|
||||
<h2 id="org9778006"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orga792277" class="outline-2">
|
||||
<h2 id="orga792277"><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-org86ab880" class="outline-2">
|
||||
<h2 id="org86ab880"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org40829a2" class="outline-2">
|
||||
<h2 id="org40829a2"><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-orgc7fdccc" class="outline-2">
|
||||
<h2 id="orgc7fdccc"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org32bae64" class="outline-2">
|
||||
<h2 id="org32bae64"><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-org6c406d1" class="outline-3">
|
||||
<h3 id="org6c406d1"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org4657d44" class="outline-3">
|
||||
<h3 id="org4657d44"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb640252" class="outline-2">
|
||||
<h2 id="orgb640252"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org367e5e1" class="outline-2">
|
||||
<h2 id="org367e5e1"><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-org613eaac" class="outline-3">
|
||||
<h3 id="org613eaac"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org11ab671" class="outline-3">
|
||||
<h3 id="org11ab671"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org3b56a8e">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org121829d">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orga0abb28">1.1. Python</a></li>
|
||||
<li><a href="#orgf097ed2">1.2. C</a></li>
|
||||
<li><a href="#orgab71afe">1.3. Fortran</a></li>
|
||||
<li><a href="#orge722610">1.1. Python</a></li>
|
||||
<li><a href="#org5050ef7">1.2. C</a></li>
|
||||
<li><a href="#org7d6147e">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org72efb4a">2. Fortran</a>
|
||||
<li><a href="#org5303706">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org6dc083f">2.1. Checking errors</a></li>
|
||||
<li><a href="#org366833b">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgfdabc21">2.1. Checking errors</a></li>
|
||||
<li><a href="#org2ba889f">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b56a8e" class="outline-2">
|
||||
<h2 id="org3b56a8e"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org121829d" class="outline-2">
|
||||
<h2 id="org121829d"><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-orga0abb28" class="outline-3">
|
||||
<h3 id="orga0abb28"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orge722610" class="outline-3">
|
||||
<h3 id="orge722610"><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-orgf097ed2" class="outline-3">
|
||||
<h3 id="orgf097ed2"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org5050ef7" class="outline-3">
|
||||
<h3 id="org5050ef7"><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-orgab71afe" class="outline-3">
|
||||
<h3 id="orgab71afe"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org7d6147e" class="outline-3">
|
||||
<h3 id="org7d6147e"><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-org72efb4a" class="outline-2">
|
||||
<h2 id="org72efb4a"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org5303706" class="outline-2">
|
||||
<h2 id="org5303706"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6dc083f" class="outline-3">
|
||||
<h3 id="org6dc083f"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgfdabc21" class="outline-3">
|
||||
<h3 id="orgfdabc21"><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="org59ac130"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orge9dab6d"><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-org366833b" class="outline-3">
|
||||
<h3 id="org366833b"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org2ba889f" class="outline-3">
|
||||
<h3 id="org2ba889f"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#orgc2f68e8">1. Context</a>
|
||||
<li><a href="#org22c2547">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga46329b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgab053c1">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb6bf963">1.1. Data structure</a></li>
|
||||
<li><a href="#org4a2325e">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge600291">2. Computation</a>
|
||||
<li><a href="#org2aaae71">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa6b77d">2.1. Kinetic energy</a>
|
||||
<li><a href="#org1d6839e">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1010602">2.1.1. Get</a></li>
|
||||
<li><a href="#org5ac6ccd">2.1.2. Provide</a></li>
|
||||
<li><a href="#org82b4414">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc9e3dab">2.1.4. Test</a></li>
|
||||
<li><a href="#org023152d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc0e14ea">2.1.2. Provide</a></li>
|
||||
<li><a href="#org104b154">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org641d388">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad08565">2.2. Potential energy</a>
|
||||
<li><a href="#org30178c8">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org690f1a9">2.2.1. Get</a></li>
|
||||
<li><a href="#orge847755">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc363959">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgc235b6c">2.2.4. Test</a></li>
|
||||
<li><a href="#org47545bd">2.2.1. Get</a></li>
|
||||
<li><a href="#org65a5147">2.2.2. Provide</a></li>
|
||||
<li><a href="#org421aa29">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1849ddd">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org892dd73">2.3. Local energy</a>
|
||||
<li><a href="#org87939ba">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org47812f2">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcc85140">2.3.2. Provide</a></li>
|
||||
<li><a href="#org93c8f8b">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org3a11449">2.3.4. Test</a></li>
|
||||
<li><a href="#org260ac68">2.3.1. Get</a></li>
|
||||
<li><a href="#org6fdc21b">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgf01527a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5f85193">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga18e7ba">2.4. Drift vector</a>
|
||||
<li><a href="#org3a22877">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3bf344">2.4.1. Get</a></li>
|
||||
<li><a href="#org33ab5e5">2.4.2. Provide</a></li>
|
||||
<li><a href="#org10681cc">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgce134c6">2.4.4. Test</a></li>
|
||||
<li><a href="#org8b9da9f">2.4.1. Get</a></li>
|
||||
<li><a href="#org4f6eef2">2.4.2. Provide</a></li>
|
||||
<li><a href="#org03a1e8c">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7b40f5c">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-orgc2f68e8" class="outline-2">
|
||||
<h2 id="orgc2f68e8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org22c2547" class="outline-2">
|
||||
<h2 id="org22c2547"><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-orga46329b" class="outline-3">
|
||||
<h3 id="orga46329b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb6bf963" class="outline-3">
|
||||
<h3 id="orgb6bf963"><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-orgab053c1" class="outline-3">
|
||||
<h3 id="orgab053c1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4a2325e" class="outline-3">
|
||||
<h3 id="org4a2325e"><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-orge600291" class="outline-2">
|
||||
<h2 id="orge600291"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2aaae71" class="outline-2">
|
||||
<h2 id="org2aaae71"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaa6b77d" class="outline-3">
|
||||
<h3 id="orgaa6b77d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org1d6839e" class="outline-3">
|
||||
<h3 id="org1d6839e"><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-org1010602" class="outline-4">
|
||||
<h4 id="org1010602"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org023152d" class="outline-4">
|
||||
<h4 id="org023152d"><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-org5ac6ccd" class="outline-4">
|
||||
<h4 id="org5ac6ccd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc0e14ea" class="outline-4">
|
||||
<h4 id="orgc0e14ea"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82b4414" class="outline-4">
|
||||
<h4 id="org82b4414"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org104b154" class="outline-4">
|
||||
<h4 id="org104b154"><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="org3045615" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc013340" 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-orgc9e3dab" class="outline-4">
|
||||
<h4 id="orgc9e3dab"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org641d388" class="outline-4">
|
||||
<h4 id="org641d388"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgad08565" class="outline-3">
|
||||
<h3 id="orgad08565"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org30178c8" class="outline-3">
|
||||
<h3 id="org30178c8"><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-org690f1a9" class="outline-4">
|
||||
<h4 id="org690f1a9"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org47545bd" class="outline-4">
|
||||
<h4 id="org47545bd"><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-orge847755" class="outline-4">
|
||||
<h4 id="orge847755"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org65a5147" class="outline-4">
|
||||
<h4 id="org65a5147"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc363959" class="outline-4">
|
||||
<h4 id="orgc363959"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org421aa29" class="outline-4">
|
||||
<h4 id="org421aa29"><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="orga21010f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc95907b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc235b6c" class="outline-4">
|
||||
<h4 id="orgc235b6c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org1849ddd" class="outline-4">
|
||||
<h4 id="org1849ddd"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org892dd73" class="outline-3">
|
||||
<h3 id="org892dd73"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org87939ba" class="outline-3">
|
||||
<h3 id="org87939ba"><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-org47812f2" class="outline-4">
|
||||
<h4 id="org47812f2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org260ac68" class="outline-4">
|
||||
<h4 id="org260ac68"><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-orgcc85140" class="outline-4">
|
||||
<h4 id="orgcc85140"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org6fdc21b" class="outline-4">
|
||||
<h4 id="org6fdc21b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93c8f8b" class="outline-4">
|
||||
<h4 id="org93c8f8b"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgf01527a" class="outline-4">
|
||||
<h4 id="orgf01527a"><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="orge7d6949" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd97e949" 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-org3a11449" class="outline-4">
|
||||
<h4 id="org3a11449"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org5f85193" class="outline-4">
|
||||
<h4 id="org5f85193"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga18e7ba" class="outline-3">
|
||||
<h3 id="orga18e7ba"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org3a22877" class="outline-3">
|
||||
<h3 id="org3a22877"><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-orgd3bf344" class="outline-4">
|
||||
<h4 id="orgd3bf344"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8b9da9f" class="outline-4">
|
||||
<h4 id="org8b9da9f"><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-org33ab5e5" class="outline-4">
|
||||
<h4 id="org33ab5e5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org4f6eef2" class="outline-4">
|
||||
<h4 id="org4f6eef2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10681cc" class="outline-4">
|
||||
<h4 id="org10681cc"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org03a1e8c" class="outline-4">
|
||||
<h4 id="org03a1e8c"><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="orgd3e7368" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga4a305d" 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-orgce134c6" class="outline-4">
|
||||
<h4 id="orgce134c6"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org7b40f5c" class="outline-4">
|
||||
<h4 id="org7b40f5c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org3ae4ba8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org757aea7">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org03a3bcc">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb6484c4">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org2a545d2">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org1116bac">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org369355b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org8013acd">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ae4ba8" class="outline-2">
|
||||
<h2 id="org3ae4ba8"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org2a545d2" class="outline-2">
|
||||
<h2 id="org2a545d2"><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-org757aea7" class="outline-2">
|
||||
<h2 id="org757aea7"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org1116bac" class="outline-2">
|
||||
<h2 id="org1116bac"><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-org03a3bcc" class="outline-2">
|
||||
<h2 id="org03a3bcc"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org369355b" class="outline-2">
|
||||
<h2 id="org369355b"><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-orgb6484c4" class="outline-2">
|
||||
<h2 id="orgb6484c4"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org8013acd" class="outline-2">
|
||||
<h2 id="org8013acd"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#orgc2557f7">1. Context</a>
|
||||
<li><a href="#org0ed9215">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge224270">1.1. Data structure</a></li>
|
||||
<li><a href="#org6f136f0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org110104c">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org4e21660">1.4. Access functions</a>
|
||||
<li><a href="#org2a69f7c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdcb6084">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org612f3cd">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgdd309cc">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd907467">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org8a00797">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d0b6b0">1.5. Update</a>
|
||||
<li><a href="#org8006ac7">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9e1605">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgbaa7f35">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8bf088d">2. Computation</a>
|
||||
<li><a href="#org77f8cff">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org61d1676">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgc9a2fca">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org9e5c1c6">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org05abae0">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org3caa453">2.2.1. Get</a></li>
|
||||
<li><a href="#org917f062">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3947ea3">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgcad3303">2.2.4. HPC version</a>
|
||||
<li><a href="#org5989c59">2.2.1. Get</a></li>
|
||||
<li><a href="#orga61fba3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd45f015">2.2.3. Compute</a></li>
|
||||
<li><a href="#org3c56c48">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org13638f2">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org89e6a31">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org3d921a0">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orge38e200">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org255cc6a">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org3cc398c">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf3cb35">2.3.1. Get</a></li>
|
||||
<li><a href="#org15d259a">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7610f04">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgda86bb4">2.3.1. Get</a></li>
|
||||
<li><a href="#org88094f4">2.3.2. Provide</a></li>
|
||||
<li><a href="#org4bbe5f6">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf1e30e">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org3e0d5ed">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org9ad7bab">2.4.1. Compute</a></li>
|
||||
<li><a href="#org4de5fb4">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orgafe60c8">2.4.1. Compute</a></li>
|
||||
<li><a href="#org0615dee">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf89b6f4">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org59c0066">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgc80a695">2.5.1. Compute</a></li>
|
||||
<li><a href="#org8042b25">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org63c960d">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgc0e57f4">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92ee6d5">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orga728449">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org0cffd43">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org31d0821">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org55c13fb">2.7. Test</a></li>
|
||||
<li><a href="#org3dc491f">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2557f7" class="outline-2">
|
||||
<h2 id="orgc2557f7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0ed9215" class="outline-2">
|
||||
<h2 id="org0ed9215"><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-orge224270" class="outline-3">
|
||||
<h3 id="orge224270"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2a69f7c" class="outline-3">
|
||||
<h3 id="org2a69f7c"><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-org6f136f0" class="outline-3">
|
||||
<h3 id="org6f136f0"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdcb6084" class="outline-3">
|
||||
<h3 id="orgdcb6084"><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-org110104c" class="outline-3">
|
||||
<h3 id="org110104c"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org612f3cd" class="outline-3">
|
||||
<h3 id="org612f3cd"><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-org4e21660" class="outline-3">
|
||||
<h3 id="org4e21660"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgdd309cc" class="outline-3">
|
||||
<h3 id="orgdd309cc"><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-orgd907467" class="outline-4">
|
||||
<h4 id="orgd907467"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org8a00797" class="outline-4">
|
||||
<h4 id="org8a00797"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d0b6b0" class="outline-3">
|
||||
<h3 id="org0d0b6b0"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org8006ac7" class="outline-3">
|
||||
<h3 id="org8006ac7"><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-orgb9e1605" class="outline-4">
|
||||
<h4 id="orgb9e1605"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgbaa7f35" class="outline-4">
|
||||
<h4 id="orgbaa7f35"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bf088d" class="outline-2">
|
||||
<h2 id="org8bf088d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org77f8cff" class="outline-2">
|
||||
<h2 id="org77f8cff"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org61d1676" class="outline-3">
|
||||
<h3 id="org61d1676"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org9e5c1c6" class="outline-3">
|
||||
<h3 id="org9e5c1c6"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgc9a2fca" class="outline-3">
|
||||
<h3 id="orgc9a2fca"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org05abae0" class="outline-3">
|
||||
<h3 id="org05abae0"><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-org3caa453" class="outline-4">
|
||||
<h4 id="org3caa453"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5989c59" class="outline-4">
|
||||
<h4 id="org5989c59"><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-org917f062" class="outline-4">
|
||||
<h4 id="org917f062"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga61fba3" class="outline-4">
|
||||
<h4 id="orga61fba3"><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-org3947ea3" class="outline-4">
|
||||
<h4 id="org3947ea3"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd45f015" class="outline-4">
|
||||
<h4 id="orgd45f015"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9e9afbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d10235" 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-orgcad3303" class="outline-4">
|
||||
<h4 id="orgcad3303"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org3c56c48" class="outline-4">
|
||||
<h4 id="org3c56c48"><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-org13638f2" class="outline-5">
|
||||
<h5 id="org13638f2"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org3d921a0" class="outline-5">
|
||||
<h5 id="org3d921a0"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89e6a31" class="outline-5">
|
||||
<h5 id="org89e6a31"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orge38e200" class="outline-5">
|
||||
<h5 id="orge38e200"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org255cc6a" class="outline-3">
|
||||
<h3 id="org255cc6a"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org3cc398c" class="outline-3">
|
||||
<h3 id="org3cc398c"><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-orgdf3cb35" class="outline-4">
|
||||
<h4 id="orgdf3cb35"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgda86bb4" class="outline-4">
|
||||
<h4 id="orgda86bb4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15d259a" class="outline-4">
|
||||
<h4 id="org15d259a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org88094f4" class="outline-4">
|
||||
<h4 id="org88094f4"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7610f04" class="outline-4">
|
||||
<h4 id="org7610f04"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org4bbe5f6" class="outline-4">
|
||||
<h4 id="org4bbe5f6"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org177573e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2337a9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1473,14 +1473,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf1e30e" class="outline-3">
|
||||
<h3 id="orgaf1e30e"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org3e0d5ed" class="outline-3">
|
||||
<h3 id="org3e0d5ed"><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-org9ad7bab" class="outline-4">
|
||||
<h4 id="org9ad7bab"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orgafe60c8" class="outline-4">
|
||||
<h4 id="orgafe60c8"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orga172ffa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9dbdc3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1719,8 +1719,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4de5fb4" class="outline-4">
|
||||
<h4 id="org4de5fb4"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org0615dee" class="outline-4">
|
||||
<h4 id="org0615dee"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1858,14 +1858,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf89b6f4" class="outline-3">
|
||||
<h3 id="orgf89b6f4"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org59c0066" class="outline-3">
|
||||
<h3 id="org59c0066"><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-orgc80a695" class="outline-4">
|
||||
<h4 id="orgc80a695"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org63c960d" class="outline-4">
|
||||
<h4 id="org63c960d"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orge3e65c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org042c7b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8042b25" class="outline-4">
|
||||
<h4 id="org8042b25"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgc0e57f4" class="outline-4">
|
||||
<h4 id="orgc0e57f4"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2365,8 +2365,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92ee6d5" class="outline-3">
|
||||
<h3 id="org92ee6d5"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orga728449" class="outline-3">
|
||||
<h3 id="orga728449"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2383,19 +2383,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cffd43" class="outline-4">
|
||||
<h4 id="org0cffd43"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org31d0821" class="outline-4">
|
||||
<h4 id="org31d0821"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55c13fb" class="outline-3">
|
||||
<h3 id="org55c13fb"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org3dc491f" class="outline-3">
|
||||
<h3 id="org3dc491f"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#orgf558df0">1. Context</a>
|
||||
<li><a href="#orga079d0a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc54dac7">1.1. Data structure</a></li>
|
||||
<li><a href="#org3ab9563">1.2. Access functions</a></li>
|
||||
<li><a href="#org583055b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org629cd98">1.4. Test</a></li>
|
||||
<li><a href="#org2814c0e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgef5d00b">1.2. Access functions</a></li>
|
||||
<li><a href="#org100d913">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org51c385c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged1153c">2. Computation</a>
|
||||
<li><a href="#org440526d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3359c0">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgd81698b">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdff238d">2.1.1. Get</a></li>
|
||||
<li><a href="#org187afe0">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbe83502">2.1.3. Test</a></li>
|
||||
<li><a href="#org821d9cf">2.1.1. Get</a></li>
|
||||
<li><a href="#org35b4d00">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0121647">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org823ca8d">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgdd62759">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4cf37fc">2.2.1. Get</a></li>
|
||||
<li><a href="#org2d634b9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6a6c474">2.2.3. Test</a></li>
|
||||
<li><a href="#org0d32e9f">2.2.1. Get</a></li>
|
||||
<li><a href="#org5addec1">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4167246">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-orgf558df0" class="outline-2">
|
||||
<h2 id="orgf558df0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga079d0a" class="outline-2">
|
||||
<h2 id="orga079d0a"><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-orgc54dac7" class="outline-3">
|
||||
<h3 id="orgc54dac7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2814c0e" class="outline-3">
|
||||
<h3 id="org2814c0e"><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-org3ab9563" class="outline-3">
|
||||
<h3 id="org3ab9563"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgef5d00b" class="outline-3">
|
||||
<h3 id="orgef5d00b"><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-org583055b" class="outline-3">
|
||||
<h3 id="org583055b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org100d913" class="outline-3">
|
||||
<h3 id="org100d913"><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-org629cd98" class="outline-3">
|
||||
<h3 id="org629cd98"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org51c385c" class="outline-3">
|
||||
<h3 id="org51c385c"><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-orged1153c" class="outline-2">
|
||||
<h2 id="orged1153c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org440526d" class="outline-2">
|
||||
<h2 id="org440526d"><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-orgd3359c0" class="outline-3">
|
||||
<h3 id="orgd3359c0"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgd81698b" class="outline-3">
|
||||
<h3 id="orgd81698b"><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-orgdff238d" class="outline-4">
|
||||
<h4 id="orgdff238d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org821d9cf" class="outline-4">
|
||||
<h4 id="org821d9cf"><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-org187afe0" class="outline-4">
|
||||
<h4 id="org187afe0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org35b4d00" class="outline-4">
|
||||
<h4 id="org35b4d00"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgda35da3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb83de21" 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-orgbe83502" class="outline-4">
|
||||
<h4 id="orgbe83502"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0121647" class="outline-4">
|
||||
<h4 id="org0121647"><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-org823ca8d" class="outline-3">
|
||||
<h3 id="org823ca8d"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgdd62759" class="outline-3">
|
||||
<h3 id="orgdd62759"><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-org4cf37fc" class="outline-4">
|
||||
<h4 id="org4cf37fc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0d32e9f" class="outline-4">
|
||||
<h4 id="org0d32e9f"><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-org2d634b9" class="outline-4">
|
||||
<h4 id="org2d634b9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5addec1" class="outline-4">
|
||||
<h4 id="org5addec1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org1e0dae1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd610596" 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-org6a6c474" class="outline-4">
|
||||
<h4 id="org6a6c474"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4167246" class="outline-4">
|
||||
<h4 id="org4167246"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9322344">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3eb3a79">2. Precision</a></li>
|
||||
<li><a href="#org239a1c2">3. Range</a></li>
|
||||
<li><a href="#orgc270116">4. Helper functions</a>
|
||||
<li><a href="#org36f7d12">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org0223f5e">2. Precision</a></li>
|
||||
<li><a href="#org02abd0c">3. Range</a></li>
|
||||
<li><a href="#org2a1399d">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6e8e75b">4.1. Epsilon</a></li>
|
||||
<li><a href="#org2a77bc1">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#orgdaf1f2d">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc48c5b7">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb28b4db">5. Approximate functions</a>
|
||||
<li><a href="#orgd81e37f">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org85a6660">5.1. Exponential</a></li>
|
||||
<li><a href="#org1a44f01">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org9322344" class="outline-2">
|
||||
<h2 id="org9322344"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org36f7d12" class="outline-2">
|
||||
<h2 id="org36f7d12"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org94609dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc53bfa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eb3a79" class="outline-2">
|
||||
<h2 id="org3eb3a79"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org0223f5e" class="outline-2">
|
||||
<h2 id="org0223f5e"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org239a1c2" class="outline-2">
|
||||
<h2 id="org239a1c2"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org02abd0c" class="outline-2">
|
||||
<h2 id="org02abd0c"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc270116" class="outline-2">
|
||||
<h2 id="orgc270116"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org2a1399d" class="outline-2">
|
||||
<h2 id="org2a1399d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org6e8e75b" class="outline-3">
|
||||
<h3 id="org6e8e75b"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-orgdaf1f2d" class="outline-3">
|
||||
<h3 id="orgdaf1f2d"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2a77bc1" class="outline-3">
|
||||
<h3 id="org2a77bc1"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-orgc48c5b7" class="outline-3">
|
||||
<h3 id="orgc48c5b7"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb28b4db" class="outline-2">
|
||||
<h2 id="orgb28b4db"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgd81e37f" class="outline-2">
|
||||
<h2 id="orgd81e37f"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org85a6660" class="outline-3">
|
||||
<h3 id="org85a6660"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org1a44f01" class="outline-3">
|
||||
<h3 id="org1a44f01"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org88c05ec">1. Context</a>
|
||||
<li><a href="#orgd958087">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc030d89">1.1. Data structure</a></li>
|
||||
<li><a href="#org4520cc0">1.2. Access functions</a>
|
||||
<li><a href="#orgb4a2480">1.1. Data structure</a></li>
|
||||
<li><a href="#orgccd22a5">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org49860af">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga08e668">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org7a7f617">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org82d6699">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabc93a4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8c5ca84">1.4. Test</a></li>
|
||||
<li><a href="#orga66d9d8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgdfae6bb">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88c05ec" class="outline-2">
|
||||
<h2 id="org88c05ec"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd958087" class="outline-2">
|
||||
<h2 id="orgd958087"><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-orgc030d89" class="outline-3">
|
||||
<h3 id="orgc030d89"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb4a2480" class="outline-3">
|
||||
<h3 id="orgb4a2480"><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-org4520cc0" class="outline-3">
|
||||
<h3 id="org4520cc0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgccd22a5" class="outline-3">
|
||||
<h3 id="orgccd22a5"><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-org49860af" class="outline-4">
|
||||
<h4 id="org49860af"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org7a7f617" class="outline-4">
|
||||
<h4 id="org7a7f617"><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-orga08e668" class="outline-4">
|
||||
<h4 id="orga08e668"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org82d6699" class="outline-4">
|
||||
<h4 id="org82d6699"><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-orgabc93a4" class="outline-3">
|
||||
<h3 id="orgabc93a4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga66d9d8" class="outline-3">
|
||||
<h3 id="orga66d9d8"><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-org8c5ca84" class="outline-3">
|
||||
<h3 id="org8c5ca84"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgdfae6bb" class="outline-3">
|
||||
<h3 id="orgdfae6bb"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org7d17316">1. Headers</a></li>
|
||||
<li><a href="#orgc39bd65">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org03225ae">1. Headers</a></li>
|
||||
<li><a href="#org64eaff1">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8fbd31">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org0bae329">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga0e036f">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org16eff94">2.1.2. API</a></li>
|
||||
<li><a href="#orgcdcf79f">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf4ca365">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org11d3748">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orga56c43e">2.1.2. API</a></li>
|
||||
<li><a href="#org075234d">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgfa8ade8">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org62138bf">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org9941d05">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4670bc6">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgaba382d">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgfaa0556">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org26a851c">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgef22cb5">2.1.9. Tests</a></li>
|
||||
<li><a href="#org7bf6448">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdd14e04">2.1.6. C sources</a></li>
|
||||
<li><a href="#org99e1212">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org82a92db">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgcd00ce4">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81a3b8d">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgd7aedc9">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org5257104">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgd98d87c">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0b2dd8d">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgeb7817c">3.1.2. API</a></li>
|
||||
<li><a href="#orgfd26e7c">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org6d9a9ec">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org26a1294">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org90e16f6">3.1.2. API</a></li>
|
||||
<li><a href="#org60f6b55">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org93b8369">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org094ae47">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgdca4374">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59b3331">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org50abf8b">3.1.6. C sources</a></li>
|
||||
<li><a href="#org8bb05e9">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge898f4b">3.1.8. Performance</a></li>
|
||||
<li><a href="#org6037a56">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfd69e2c">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgce4ac5c">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7bd92c9">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94896cf">4. Woodbury 2x2</a>
|
||||
<li><a href="#org79a066c">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org8586495">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org467d8c7">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org965bc1a">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org8507e78">4.1.2. API</a></li>
|
||||
<li><a href="#org8dc755f">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1f941e4">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2956f46">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org6fdb798">4.1.2. API</a></li>
|
||||
<li><a href="#org1bf19e3">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org5f5d208">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org0313ce7">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org49b902b">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4205e17">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6338b03">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgf872af3">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6ebb578">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgfef1eba">4.1.9. Tests</a></li>
|
||||
<li><a href="#orga97a190">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9cac1fb">4.1.6. C sources</a></li>
|
||||
<li><a href="#org260fe40">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org51745a0">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgb0189ce">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6158f46">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgea5b017">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7834d9">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgbd2fbba">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc14bf1d">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgb663c5c">5.1.2. API</a></li>
|
||||
<li><a href="#org09d5bd5">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org414a211">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org996ca26">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org5a5e76d">5.1.2. API</a></li>
|
||||
<li><a href="#orgcc4728c">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org509e3f3">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge13d017">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org4c21467">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org08b141e">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org711791b">5.1.6. C sources</a></li>
|
||||
<li><a href="#org7480b29">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga0b205a">5.1.8. Performance</a></li>
|
||||
<li><a href="#org3db0344">5.1.9. Tests</a></li>
|
||||
<li><a href="#orga70fd72">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orged19913">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgab9d921">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5ef931b">5.1.8. Performance</a></li>
|
||||
<li><a href="#org4efe62d">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b7dc7f">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org8041a61">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org573b11f">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgc77e6c2">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4f6a967">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc89e467">6.1.2. API</a></li>
|
||||
<li><a href="#org3206bb7">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org3f4fe1d">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org5f042a7">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgef691a4">6.1.2. API</a></li>
|
||||
<li><a href="#orgbe81b35">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgeab2c9a">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1eecc25">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org9f29eb1">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1665fc">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf2edf70">6.1.6. C source</a></li>
|
||||
<li><a href="#orga1987d7">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6b1c73e">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org7317801">6.1.9. Test</a></li>
|
||||
<li><a href="#org3f6b39f">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2827411">6.1.6. C source</a></li>
|
||||
<li><a href="#org56e8e5d">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3d27a90">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org6eb9e49">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org00fdff3">7. End of files</a></li>
|
||||
<li><a href="#org575e942">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d17316" class="outline-2">
|
||||
<h2 id="org7d17316"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org03225ae" class="outline-2">
|
||||
<h2 id="org03225ae"><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-orgc39bd65" class="outline-2">
|
||||
<h2 id="orgc39bd65"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org64eaff1" class="outline-2">
|
||||
<h2 id="org64eaff1"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd8fbd31" class="outline-3">
|
||||
<h3 id="orgd8fbd31"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org0bae329" class="outline-3">
|
||||
<h3 id="org0bae329"><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-orga0e036f" class="outline-4">
|
||||
<h4 id="orga0e036f"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org11d3748" class="outline-4">
|
||||
<h4 id="org11d3748"><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-org16eff94" class="outline-4">
|
||||
<h4 id="org16eff94"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-orga56c43e" class="outline-4">
|
||||
<h4 id="orga56c43e"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0d6dc9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org40d335d" 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-orgcdcf79f" class="outline-4">
|
||||
<h4 id="orgcdcf79f"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org075234d" class="outline-4">
|
||||
<h4 id="org075234d"><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-orgf4ca365" class="outline-4">
|
||||
<h4 id="orgf4ca365"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgfa8ade8" class="outline-4">
|
||||
<h4 id="orgfa8ade8"><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-org62138bf" class="outline-5">
|
||||
<h5 id="org62138bf"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org9941d05" class="outline-5">
|
||||
<h5 id="org9941d05"><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-org4670bc6" class="outline-4">
|
||||
<h4 id="org4670bc6"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org7bf6448" class="outline-4">
|
||||
<h4 id="org7bf6448"><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-orgaba382d" class="outline-4">
|
||||
<h4 id="orgaba382d"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgdd14e04" class="outline-4">
|
||||
<h4 id="orgdd14e04"><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="orgcec98c8"><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="orgd617eea"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgc76e05c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org01225ed"><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="orgd44924d"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orge45afd2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2706,14 +2706,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfaa0556" class="outline-4">
|
||||
<h4 id="orgfaa0556"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org99e1212" class="outline-4">
|
||||
<h4 id="org99e1212"><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-org26a851c" class="outline-4">
|
||||
<h4 id="org26a851c"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org82a92db" class="outline-4">
|
||||
<h4 id="org82a92db"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2722,8 +2722,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgef22cb5" class="outline-4">
|
||||
<h4 id="orgef22cb5"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgcd00ce4" class="outline-4">
|
||||
<h4 id="orgcd00ce4"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2791,17 +2791,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org81a3b8d" class="outline-2">
|
||||
<h2 id="org81a3b8d"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgd7aedc9" class="outline-2">
|
||||
<h2 id="orgd7aedc9"><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-org5257104" class="outline-3">
|
||||
<h3 id="org5257104"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgd98d87c" class="outline-3">
|
||||
<h3 id="orgd98d87c"><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-org0b2dd8d" class="outline-4">
|
||||
<h4 id="org0b2dd8d"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org26a1294" class="outline-4">
|
||||
<h4 id="org26a1294"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2829,10 +2829,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb7817c" class="outline-4">
|
||||
<h4 id="orgeb7817c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org90e16f6" class="outline-4">
|
||||
<h4 id="org90e16f6"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org3ebdcad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbafa972" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2941,8 +2941,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd26e7c" class="outline-4">
|
||||
<h4 id="orgfd26e7c"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org60f6b55" class="outline-4">
|
||||
<h4 id="org60f6b55"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2959,8 +2959,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d9a9ec" class="outline-4">
|
||||
<h4 id="org6d9a9ec"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org93b8369" class="outline-4">
|
||||
<h4 id="org93b8369"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3076,8 +3076,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org094ae47" class="outline-5">
|
||||
<h5 id="org094ae47"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgdca4374" class="outline-5">
|
||||
<h5 id="orgdca4374"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3090,8 +3090,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59b3331" class="outline-4">
|
||||
<h4 id="org59b3331"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org6037a56" class="outline-4">
|
||||
<h4 id="org6037a56"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3146,8 +3146,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50abf8b" class="outline-4">
|
||||
<h4 id="org50abf8b"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgfd69e2c" class="outline-4">
|
||||
<h4 id="orgfd69e2c"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3236,7 +3236,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge11a354"><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="orgb5b8777"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -3320,7 +3320,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org7b25f56"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgf026455"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3412,7 +3412,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org88546de"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5fe5ce4"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5380,14 +5380,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bb05e9" class="outline-4">
|
||||
<h4 id="org8bb05e9"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgce4ac5c" class="outline-4">
|
||||
<h4 id="orgce4ac5c"><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-orge898f4b" class="outline-4">
|
||||
<h4 id="orge898f4b"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org7bd92c9" class="outline-4">
|
||||
<h4 id="org7bd92c9"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5399,17 +5399,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org94896cf" class="outline-2">
|
||||
<h2 id="org94896cf"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org79a066c" class="outline-2">
|
||||
<h2 id="org79a066c"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org8586495" class="outline-3">
|
||||
<h3 id="org8586495"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org467d8c7" class="outline-3">
|
||||
<h3 id="org467d8c7"><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-org965bc1a" class="outline-4">
|
||||
<h4 id="org965bc1a"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2956f46" class="outline-4">
|
||||
<h4 id="org2956f46"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5433,10 +5433,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8507e78" class="outline-4">
|
||||
<h4 id="org8507e78"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org6fdb798" class="outline-4">
|
||||
<h4 id="org6fdb798"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org7772755" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org623bbc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5517,8 +5517,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dc755f" class="outline-4">
|
||||
<h4 id="org8dc755f"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org1bf19e3" class="outline-4">
|
||||
<h4 id="org1bf19e3"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5532,8 +5532,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f941e4" class="outline-4">
|
||||
<h4 id="org1f941e4"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org5f5d208" class="outline-4">
|
||||
<h4 id="org5f5d208"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5669,8 +5669,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0313ce7" class="outline-5">
|
||||
<h5 id="org0313ce7"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org49b902b" class="outline-5">
|
||||
<h5 id="org49b902b"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5683,8 +5683,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4205e17" class="outline-4">
|
||||
<h4 id="org4205e17"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orga97a190" class="outline-4">
|
||||
<h4 id="orga97a190"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5727,8 +5727,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6338b03" class="outline-4">
|
||||
<h4 id="org6338b03"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org9cac1fb" class="outline-4">
|
||||
<h4 id="org9cac1fb"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5812,7 +5812,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org1623645"><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="org2a1c043"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -7762,14 +7762,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf872af3" class="outline-4">
|
||||
<h4 id="orgf872af3"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org260fe40" class="outline-4">
|
||||
<h4 id="org260fe40"><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-org6ebb578" class="outline-4">
|
||||
<h4 id="org6ebb578"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org51745a0" class="outline-4">
|
||||
<h4 id="org51745a0"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7778,8 +7778,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfef1eba" class="outline-4">
|
||||
<h4 id="orgfef1eba"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgb0189ce" class="outline-4">
|
||||
<h4 id="orgb0189ce"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7816,17 +7816,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6158f46" class="outline-2">
|
||||
<h2 id="org6158f46"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgea5b017" class="outline-2">
|
||||
<h2 id="orgea5b017"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgd7834d9" class="outline-3">
|
||||
<h3 id="orgd7834d9"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgbd2fbba" class="outline-3">
|
||||
<h3 id="orgbd2fbba"><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-orgc14bf1d" class="outline-4">
|
||||
<h4 id="orgc14bf1d"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org996ca26" class="outline-4">
|
||||
<h4 id="org996ca26"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7850,10 +7850,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb663c5c" class="outline-4">
|
||||
<h4 id="orgb663c5c"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org5a5e76d" class="outline-4">
|
||||
<h4 id="org5a5e76d"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgd88aaa4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b103f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7934,8 +7934,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09d5bd5" class="outline-4">
|
||||
<h4 id="org09d5bd5"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgcc4728c" class="outline-4">
|
||||
<h4 id="orgcc4728c"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7949,8 +7949,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org414a211" class="outline-4">
|
||||
<h4 id="org414a211"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org509e3f3" class="outline-4">
|
||||
<h4 id="org509e3f3"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8095,8 +8095,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge13d017" class="outline-5">
|
||||
<h5 id="orge13d017"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org4c21467" class="outline-5">
|
||||
<h5 id="org4c21467"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8109,8 +8109,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08b141e" class="outline-4">
|
||||
<h4 id="org08b141e"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orga70fd72" class="outline-4">
|
||||
<h4 id="orga70fd72"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8153,8 +8153,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org711791b" class="outline-4">
|
||||
<h4 id="org711791b"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orged19913" class="outline-4">
|
||||
<h4 id="orged19913"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8264,7 +8264,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org91ae785"><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="orge659e79"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -10634,14 +10634,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7480b29" class="outline-4">
|
||||
<h4 id="org7480b29"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgab9d921" class="outline-4">
|
||||
<h4 id="orgab9d921"><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-orga0b205a" class="outline-4">
|
||||
<h4 id="orga0b205a"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org5ef931b" class="outline-4">
|
||||
<h4 id="org5ef931b"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10650,8 +10650,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3db0344" class="outline-4">
|
||||
<h4 id="org3db0344"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org4efe62d" class="outline-4">
|
||||
<h4 id="org4efe62d"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10688,17 +10688,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8b7dc7f" class="outline-2">
|
||||
<h2 id="org8b7dc7f"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org8041a61" class="outline-2">
|
||||
<h2 id="org8041a61"><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-org573b11f" class="outline-3">
|
||||
<h3 id="org573b11f"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgc77e6c2" class="outline-3">
|
||||
<h3 id="orgc77e6c2"><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-org4f6a967" class="outline-4">
|
||||
<h4 id="org4f6a967"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org5f042a7" class="outline-4">
|
||||
<h4 id="org5f042a7"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10722,10 +10722,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc89e467" class="outline-4">
|
||||
<h4 id="orgc89e467"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgef691a4" class="outline-4">
|
||||
<h4 id="orgef691a4"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org36dba57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb5304d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10813,8 +10813,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3206bb7" class="outline-4">
|
||||
<h4 id="org3206bb7"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgbe81b35" class="outline-4">
|
||||
<h4 id="orgbe81b35"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10829,8 +10829,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f4fe1d" class="outline-4">
|
||||
<h4 id="org3f4fe1d"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgeab2c9a" class="outline-4">
|
||||
<h4 id="orgeab2c9a"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10909,8 +10909,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1eecc25" class="outline-5">
|
||||
<h5 id="org1eecc25"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org9f29eb1" class="outline-5">
|
||||
<h5 id="org9f29eb1"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10923,8 +10923,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1665fc" class="outline-4">
|
||||
<h4 id="orgd1665fc"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org3f6b39f" class="outline-4">
|
||||
<h4 id="org3f6b39f"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10970,11 +10970,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2edf70" class="outline-4">
|
||||
<h4 id="orgf2edf70"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org2827411" class="outline-4">
|
||||
<h4 id="org2827411"><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="orgd2569ee"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org48827c0"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11377,14 +11377,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1987d7" class="outline-4">
|
||||
<h4 id="orga1987d7"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org56e8e5d" class="outline-4">
|
||||
<h4 id="org56e8e5d"><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-org6b1c73e" class="outline-4">
|
||||
<h4 id="org6b1c73e"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org3d27a90" class="outline-4">
|
||||
<h4 id="org3d27a90"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11392,8 +11392,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7317801" class="outline-4">
|
||||
<h4 id="org7317801"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org6eb9e49" class="outline-4">
|
||||
<h4 id="org6eb9e49"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11431,8 +11431,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org00fdff3" class="outline-2">
|
||||
<h2 id="org00fdff3"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org575e942" class="outline-2">
|
||||
<h2 id="org575e942"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#orgfd42671">1. CHBrClF</a>
|
||||
<li><a href="#orgd91918c">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org33a715e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4856166">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org04697c5">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga2a5597">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgd1b883c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5174913">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org2d9233c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1a4afe3">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a0cca9">2. N2</a>
|
||||
<li><a href="#org33d8974">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org1782508">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd089f71">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orge78030b">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org2cc9bc1">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0160127">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgdf151ee">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd42671" class="outline-2">
|
||||
<h2 id="orgfd42671"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgd91918c" class="outline-2">
|
||||
<h2 id="orgd91918c"><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-org33a715e" class="outline-3">
|
||||
<h3 id="org33a715e"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgd1b883c" class="outline-3">
|
||||
<h3 id="orgd1b883c"><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-org4856166" class="outline-3">
|
||||
<h3 id="org4856166"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org5174913" class="outline-3">
|
||||
<h3 id="org5174913"><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-org04697c5" class="outline-3">
|
||||
<h3 id="org04697c5"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org2d9233c" class="outline-3">
|
||||
<h3 id="org2d9233c"><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)
|
||||
@ -1316,8 +1316,8 @@ F 1
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga2a5597" class="outline-3">
|
||||
<h3 id="orga2a5597"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org1a4afe3" class="outline-3">
|
||||
<h3 id="org1a4afe3"><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.
|
||||
@ -1476,8 +1476,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a0cca9" class="outline-2">
|
||||
<h2 id="org6a0cca9"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org33d8974" class="outline-2">
|
||||
<h2 id="org33d8974"><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
|
||||
@ -1518,8 +1518,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1782508" class="outline-3">
|
||||
<h3 id="org1782508"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org2cc9bc1" class="outline-3">
|
||||
<h3 id="org2cc9bc1"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -1546,8 +1546,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd089f71" class="outline-3">
|
||||
<h3 id="orgd089f71"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org0160127" class="outline-3">
|
||||
<h3 id="org0160127"><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.
|
||||
@ -1586,8 +1586,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge78030b" class="outline-3">
|
||||
<h3 id="orge78030b"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgdf151ee" class="outline-3">
|
||||
<h3 id="orgdf151ee"><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
|
||||
@ -1686,7 +1686,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#orge9d09fb">1. Local functions</a>
|
||||
<li><a href="#org17d0fbb">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9f8e015">1.1. Open file</a></li>
|
||||
<li><a href="#org078cb3b">1.2. Electron</a></li>
|
||||
<li><a href="#orgedde506">1.3. Nucleus</a>
|
||||
<li><a href="#orgb7d3f6a">1.1. Open file</a></li>
|
||||
<li><a href="#org28a0afd">1.2. Electron</a></li>
|
||||
<li><a href="#orgf65d430">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org438e839">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org90ddb73">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org127875c">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org672112a">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgb943cc8">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgdef6274">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07da3e7">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org746a00b">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org6507487">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgdcd4af5">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org42653db">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org84f2a54">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org96e32a3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org366c0ea">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgcac1a5e">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org85a45e4">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgc695cd3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org2712cc6">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgbc9dc9f">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org0b65935">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org028adb6">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5be67f8">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgfcd2ef6">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3014af3">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org694d501">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgba7e414">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org7df9093">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org0bfaec2">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org3761300">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org3256139">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgb5f1232">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org8770df8">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org8a06602">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org550910e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org39acb16">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgce5faf0">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga19ee42">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga2b8ac6">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org6620986">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgb560c48">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org7b9c001">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org6cbd51d">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org764ce8f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org2ce487f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6818219">2. Read everything</a></li>
|
||||
<li><a href="#org6fb3548">3. Test</a>
|
||||
<li><a href="#orge02d4dd">2. Read everything</a></li>
|
||||
<li><a href="#orgd4be056">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgc25be01">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org52c66e7">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org9f8ae11">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org4a17b2c">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orge218d6a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2ee766d">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org43f5755">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org55ceacd">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-orge9d09fb" class="outline-2">
|
||||
<h2 id="orge9d09fb"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org17d0fbb" class="outline-2">
|
||||
<h2 id="org17d0fbb"><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-org9f8e015" class="outline-3">
|
||||
<h3 id="org9f8e015"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgb7d3f6a" class="outline-3">
|
||||
<h3 id="orgb7d3f6a"><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-org078cb3b" class="outline-3">
|
||||
<h3 id="org078cb3b"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org28a0afd" class="outline-3">
|
||||
<h3 id="org28a0afd"><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-orgedde506" class="outline-3">
|
||||
<h3 id="orgedde506"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgf65d430" class="outline-3">
|
||||
<h3 id="orgf65d430"><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-org438e839" class="outline-4">
|
||||
<h4 id="org438e839"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org672112a" class="outline-4">
|
||||
<h4 id="org672112a"><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-org90ddb73" class="outline-4">
|
||||
<h4 id="org90ddb73"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgb943cc8" class="outline-4">
|
||||
<h4 id="orgb943cc8"><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-org127875c" class="outline-4">
|
||||
<h4 id="org127875c"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgdef6274" class="outline-4">
|
||||
<h4 id="orgdef6274"><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-org07da3e7" class="outline-3">
|
||||
<h3 id="org07da3e7"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org746a00b" class="outline-3">
|
||||
<h3 id="org746a00b"><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-org6507487" class="outline-4">
|
||||
<h4 id="org6507487"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgfcd2ef6" class="outline-4">
|
||||
<h4 id="orgfcd2ef6"><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-orgdcd4af5" class="outline-4">
|
||||
<h4 id="orgdcd4af5"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3014af3" class="outline-4">
|
||||
<h4 id="org3014af3"><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-org42653db" class="outline-4">
|
||||
<h4 id="org42653db"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org694d501" class="outline-4">
|
||||
<h4 id="org694d501"><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-org84f2a54" class="outline-4">
|
||||
<h4 id="org84f2a54"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgba7e414" class="outline-4">
|
||||
<h4 id="orgba7e414"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96e32a3" class="outline-4">
|
||||
<h4 id="org96e32a3"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org7df9093" class="outline-4">
|
||||
<h4 id="org7df9093"><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-org366c0ea" class="outline-4">
|
||||
<h4 id="org366c0ea"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org0bfaec2" class="outline-4">
|
||||
<h4 id="org0bfaec2"><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-orgcac1a5e" class="outline-4">
|
||||
<h4 id="orgcac1a5e"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org3761300" class="outline-4">
|
||||
<h4 id="org3761300"><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-org85a45e4" class="outline-4">
|
||||
<h4 id="org85a45e4"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org3256139" class="outline-4">
|
||||
<h4 id="org3256139"><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-orgc695cd3" class="outline-4">
|
||||
<h4 id="orgc695cd3"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgb5f1232" class="outline-4">
|
||||
<h4 id="orgb5f1232"><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-org2712cc6" class="outline-4">
|
||||
<h4 id="org2712cc6"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org8770df8" class="outline-4">
|
||||
<h4 id="org8770df8"><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-orgbc9dc9f" class="outline-4">
|
||||
<h4 id="orgbc9dc9f"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org8a06602" class="outline-4">
|
||||
<h4 id="org8a06602"><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-org0b65935" class="outline-4">
|
||||
<h4 id="org0b65935"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org550910e" class="outline-4">
|
||||
<h4 id="org550910e"><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-org028adb6" class="outline-4">
|
||||
<h4 id="org028adb6"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org39acb16" class="outline-4">
|
||||
<h4 id="org39acb16"><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-org5be67f8" class="outline-4">
|
||||
<h4 id="org5be67f8"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgce5faf0" class="outline-4">
|
||||
<h4 id="orgce5faf0"><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-orga19ee42" class="outline-3">
|
||||
<h3 id="orga19ee42"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga2b8ac6" class="outline-3">
|
||||
<h3 id="orga2b8ac6"><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-org6620986" class="outline-4">
|
||||
<h4 id="org6620986"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org7b9c001" class="outline-4">
|
||||
<h4 id="org7b9c001"><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-orgb560c48" class="outline-4">
|
||||
<h4 id="orgb560c48"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org6cbd51d" class="outline-4">
|
||||
<h4 id="org6cbd51d"><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-org764ce8f" class="outline-3">
|
||||
<h3 id="org764ce8f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org2ce487f" class="outline-3">
|
||||
<h3 id="org2ce487f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6818219" class="outline-2">
|
||||
<h2 id="org6818219"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orge02d4dd" class="outline-2">
|
||||
<h2 id="orge02d4dd"><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-org6fb3548" class="outline-2">
|
||||
<h2 id="org6fb3548"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgd4be056" class="outline-2">
|
||||
<h2 id="orgd4be056"><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-orgc25be01" class="outline-4">
|
||||
<h4 id="orgc25be01"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orge218d6a" class="outline-4">
|
||||
<h4 id="orge218d6a"><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-org52c66e7" class="outline-4">
|
||||
<h4 id="org52c66e7"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org2ee766d" class="outline-4">
|
||||
<h4 id="org2ee766d"><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-org9f8ae11" class="outline-4">
|
||||
<h4 id="org9f8ae11"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org43f5755" class="outline-4">
|
||||
<h4 id="org43f5755"><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-org4a17b2c" class="outline-4">
|
||||
<h4 id="org4a17b2c"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org55ceacd" class="outline-4">
|
||||
<h4 id="org55ceacd"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 02:01 -->
|
||||
<!-- 2024-12-13 Fri 13:37 -->
|
||||
<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="#org030520e">1. Verificarlo probes</a>
|
||||
<li><a href="#org030681e">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org02b7cbd">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3e3b0de">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8a9c762">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga0b5128">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0faa853">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6380732">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org5d2a521">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgbf26beb">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgb6ed7f7">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org38d2027">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="#orgd43e2eb">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgf070234">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org030520e" class="outline-2">
|
||||
<h2 id="org030520e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org030681e" class="outline-2">
|
||||
<h2 id="org030681e"><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-org02b7cbd" class="outline-3">
|
||||
<h3 id="org02b7cbd"><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-org6380732" class="outline-3">
|
||||
<h3 id="org6380732"><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-org3e3b0de" class="outline-3">
|
||||
<h3 id="org3e3b0de"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org5d2a521" class="outline-3">
|
||||
<h3 id="org5d2a521"><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-org8a9c762" class="outline-3">
|
||||
<h3 id="org8a9c762"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgbf26beb" class="outline-3">
|
||||
<h3 id="orgbf26beb"><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-orga0b5128" class="outline-3">
|
||||
<h3 id="orga0b5128"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgb6ed7f7" class="outline-3">
|
||||
<h3 id="orgb6ed7f7"><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-org0faa853" class="outline-3">
|
||||
<h3 id="org0faa853"><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-org38d2027" class="outline-3">
|
||||
<h3 id="org38d2027"><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-orgd43e2eb" class="outline-2">
|
||||
<h2 id="orgd43e2eb"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgf070234" class="outline-2">
|
||||
<h2 id="orgf070234"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 02:01</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 13:37</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