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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-02-23 Fri 10:57 -->
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<!-- 2024-02-23 Fri 11:07 -->
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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: 2024-02-23 Fri 10:57</p>
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||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-02-23 Fri 10:57 -->
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<!-- 2024-02-23 Fri 11:07 -->
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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.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org716d6c8">1. Installing QMCkl</a>
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||||
<li><a href="#orgb80f005">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org67b348b">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org074968f">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org782ed60">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org78ef9d0">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="#org468d031">2. Using QMCkl</a></li>
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||||
<li><a href="#org1e29d98">3. Developing in QMCkl</a>
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||||
<li><a href="#orgba58b2a">2. Using QMCkl</a></li>
|
||||
<li><a href="#org3735af5">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orga40c8dd">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgec0fc03">3.2. Source code editing</a></li>
|
||||
<li><a href="#orge7589d6">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org062e068">3.4. Coding rules</a></li>
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||||
<li><a href="#org42905db">3.5. Design of the library</a></li>
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<li><a href="#org28e360b">3.6. Naming conventions</a></li>
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<li><a href="#org58bc06e">3.7. Application programming interface</a></li>
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<li><a href="#org22be2db">3.8. Global state</a></li>
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||||
<li><a href="#org441bae6">3.9. Headers</a></li>
|
||||
<li><a href="#orgde368f0">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org147c67f">3.11. High-level functions</a></li>
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||||
<li><a href="#org793dc98">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgfc56af4">3.13. Algorithms</a></li>
|
||||
<li><a href="#org4a409e2">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgd292ef8">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgacdc442">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgc4b2a14">3.4. Coding rules</a></li>
|
||||
<li><a href="#org8625162">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgec0abf5">3.6. Naming conventions</a></li>
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||||
<li><a href="#org71be875">3.7. Application programming interface</a></li>
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||||
<li><a href="#org1e41085">3.8. Global state</a></li>
|
||||
<li><a href="#orgccc2e68">3.9. Headers</a></li>
|
||||
<li><a href="#org44a1ceb">3.10. Low-level functions</a></li>
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||||
<li><a href="#org87bb95c">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgee98979">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org7aa41d3">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-org716d6c8" class="outline-2">
|
||||
<h2 id="org716d6c8"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-orgb80f005" class="outline-2">
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||||
<h2 id="orgb80f005"><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>
|
||||
</div>
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||||
|
||||
<div id="outline-container-org67b348b" class="outline-3">
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<h3 id="org67b348b"><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-org782ed60" class="outline-3">
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||||
<h3 id="org782ed60"><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-org074968f" class="outline-3">
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<h3 id="org074968f"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org78ef9d0" class="outline-3">
|
||||
<h3 id="org78ef9d0"><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-org468d031" class="outline-2">
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<h2 id="org468d031"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgba58b2a" class="outline-2">
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<h2 id="orgba58b2a"><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-org1e29d98" class="outline-2">
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<h2 id="org1e29d98"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org3735af5" class="outline-2">
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<h2 id="org3735af5"><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-orga40c8dd" class="outline-3">
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<h3 id="orga40c8dd"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org4a409e2" class="outline-3">
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||||
<h3 id="org4a409e2"><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-orgec0fc03" class="outline-3">
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<h3 id="orgec0fc03"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orgd292ef8" class="outline-3">
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<h3 id="orgd292ef8"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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||||
<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orge7589d6" class="outline-3">
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||||
<h3 id="orge7589d6"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orgacdc442" class="outline-3">
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||||
<h3 id="orgacdc442"><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-org062e068" class="outline-3">
|
||||
<h3 id="org062e068"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgc4b2a14" class="outline-3">
|
||||
<h3 id="orgc4b2a14"><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
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org42905db" class="outline-3">
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||||
<h3 id="org42905db"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org8625162" class="outline-3">
|
||||
<h3 id="org8625162"><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-org28e360b" class="outline-3">
|
||||
<h3 id="org28e360b"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgec0abf5" class="outline-3">
|
||||
<h3 id="orgec0abf5"><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-org58bc06e" class="outline-3">
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||||
<h3 id="org58bc06e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org71be875" class="outline-3">
|
||||
<h3 id="org71be875"><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">
|
||||
<p>
|
||||
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-org22be2db" class="outline-3">
|
||||
<h3 id="org22be2db"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org1e41085" class="outline-3">
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||||
<h3 id="org1e41085"><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
|
||||
of the library. To solve this problem we propose to use a pointer
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||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org87cacb3">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orge113670">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
|
||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org441bae6" class="outline-3">
|
||||
<h3 id="org441bae6"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgccc2e68" class="outline-3">
|
||||
<h3 id="orgccc2e68"><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-orgde368f0" class="outline-3">
|
||||
<h3 id="orgde368f0"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org44a1ceb" class="outline-3">
|
||||
<h3 id="org44a1ceb"><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="#org87cacb3"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orge113670"><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-org147c67f" class="outline-3">
|
||||
<h3 id="org147c67f"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org87bb95c" class="outline-3">
|
||||
<h3 id="org87bb95c"><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-org793dc98" class="outline-3">
|
||||
<h3 id="org793dc98"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgee98979" class="outline-3">
|
||||
<h3 id="orgee98979"><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="#org87cacb3"><code>context</code></a> variable.
|
||||
specified in the <a href="#orge113670"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc56af4" class="outline-3">
|
||||
<h3 id="orgfc56af4"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org7aa41d3" class="outline-3">
|
||||
<h3 id="org7aa41d3"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
297
qmckl_ao.html
297
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5c89c9f">1. Introduction</a></li>
|
||||
<li><a href="#org2287a9b">2. Context</a>
|
||||
<li><a href="#org8680b19">1. Introduction</a></li>
|
||||
<li><a href="#org6356678">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd08745b">2.1. Constant data</a>
|
||||
<li><a href="#orgd51a7f2">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgc990908">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgb9767aa">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga899960">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org2e64d5e">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org79a7160">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org999bc9f">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d95971">2.1.2. Access functions</a>
|
||||
<li><a href="#org2ef1184">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga0b8f96">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org2428aab">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org9a683a4">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6298728">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6963761">2.2. Computed data</a>
|
||||
<li><a href="#org675dd46">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org5ee0251">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org99634e3">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org63151f9">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org8b79a9f">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd3798e3">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org0af4e02">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ac708f">3. Radial part</a>
|
||||
<li><a href="#org40d2499">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org9d43fd1">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga1c0467">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2630e86">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgca1af4f">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orge0576fa">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgdd41f92">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7781bfd">4. Polynomial part</a>
|
||||
<li><a href="#org5b83d96">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe591c1">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgba50208">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org461df02">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orga1b7e55">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89936c5">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org435972f">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org03e19f4">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org7cf8174">5.2. Values only</a>
|
||||
<li><a href="#org6e6a133">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org6e74f2d">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org6f0cb20">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga56083b">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgb1644e0">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org8d3b769">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org36380b3">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org30323c2">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ccbf63">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org8a3718c">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org46011a7">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org575ab93">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org14f342c">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgcc8a0bc">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgaffdbdb">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgb452f2b">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-org5c89c9f" class="outline-2">
|
||||
<h2 id="org5c89c9f"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org8680b19" class="outline-2">
|
||||
<h2 id="org8680b19"><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-org2287a9b" class="outline-2">
|
||||
<h2 id="org2287a9b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org6356678" class="outline-2">
|
||||
<h2 id="org6356678"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd08745b" class="outline-3">
|
||||
<h3 id="orgd08745b"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgd51a7f2" class="outline-3">
|
||||
<h3 id="orgd51a7f2"><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="org8b83f1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93257fd" 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="org35550c9"><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="org2f4b16c"><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>,
|
||||
@ -722,7 +722,7 @@ calling the functions:
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> (context, $V$)<span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -733,7 +733,7 @@ calling the functions:
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> (context, $V$)<span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org5f3d96e"><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="org48797af"><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>);
|
||||
|
||||
@ -761,7 +761,7 @@ For array variables, use the rule:
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_$V$ (context, </span><span style="color: #a020f0;">&</span>
|
||||
$V$, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -773,7 +773,7 @@ For array variables, use the rule:
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_$V$ (context, </span><span style="color: #a020f0;">&</span>
|
||||
$V$, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc990908" class="outline-4">
|
||||
<h4 id="orgc990908"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgb9767aa" class="outline-4">
|
||||
<h4 id="orgb9767aa"><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="#org2287a9b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org6356678">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga899960" class="outline-5">
|
||||
<h5 id="orga899960"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org79a7160" class="outline-5">
|
||||
<h5 id="org79a7160"><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
|
||||
@ -919,14 +919,14 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e64d5e" class="outline-5">
|
||||
<h5 id="org2e64d5e"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org999bc9f" class="outline-5">
|
||||
<h5 id="org999bc9f"><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>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_type (context, </span><span style="color: #a020f0;">&</span>
|
||||
basis_type) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -937,7 +937,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_shell_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
num) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -948,7 +948,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_prim_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
num) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -959,7 +959,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_nucleus_index(context, </span><span style="color: #a020f0;">&</span>
|
||||
idx, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -971,7 +971,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_nucleus_shell_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_num, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -983,7 +983,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_shell_ang_mom(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_ang_mom, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -995,7 +995,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_shell_prim_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_prim_num, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1007,7 +1007,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_shell_prim_index(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_prim_index, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1019,7 +1019,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_shell_factor(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1031,7 +1031,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_exponent(context, </span><span style="color: #a020f0;">&</span>
|
||||
exponent, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1043,7 +1043,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_coefficient(context, </span><span style="color: #a020f0;">&</span>
|
||||
coefficient, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1055,7 +1055,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_prim_factor(context, </span><span style="color: #a020f0;">&</span>
|
||||
prim_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1067,7 +1067,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_ao_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
num) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1078,7 +1078,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_cartesian(context, </span><span style="color: #a020f0;">&</span>
|
||||
cartesian) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1089,7 +1089,7 @@ called.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_ao_factor(context, </span><span style="color: #a020f0;">&</span>
|
||||
ao_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d95971" class="outline-4">
|
||||
<h4 id="org5d95971"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org2ef1184" class="outline-4">
|
||||
<h4 id="org2ef1184"><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="#org2287a9b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org6356678">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0b8f96" class="outline-5">
|
||||
<h5 id="orga0b8f96"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org9a683a4" class="outline-5">
|
||||
<h5 id="org9a683a4"><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>
|
||||
@ -1235,14 +1235,14 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2428aab" class="outline-5">
|
||||
<h5 id="org2428aab"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6298728" class="outline-5">
|
||||
<h5 id="org6298728"><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>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_type (context, </span><span style="color: #a020f0;">&</span>
|
||||
basis_type) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1253,7 +1253,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_shell_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
num) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1264,7 +1264,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_prim_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
num) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1275,7 +1275,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_nucleus_shell_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_num, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1287,7 +1287,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_nucleus_index(context, </span><span style="color: #a020f0;">&</span>
|
||||
idx, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1299,7 +1299,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_shell_ang_mom(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_ang_mom, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1311,7 +1311,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_shell_prim_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_prim_num, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1323,7 +1323,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_shell_prim_index(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_prim_index, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1335,7 +1335,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_shell_factor(context, </span><span style="color: #a020f0;">&</span>
|
||||
shell_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1347,7 +1347,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_exponent(context, </span><span style="color: #a020f0;">&</span>
|
||||
exponent, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1359,7 +1359,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_coefficient(context, </span><span style="color: #a020f0;">&</span>
|
||||
coefficient, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1371,7 +1371,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_prim_factor(context, </span><span style="color: #a020f0;">&</span>
|
||||
prim_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1383,7 +1383,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_ao_num(context, </span><span style="color: #a020f0;">&</span>
|
||||
num) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1394,7 +1394,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_cartesian(context, </span><span style="color: #a020f0;">&</span>
|
||||
cartesian) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1405,7 +1405,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_ao_factor(context, </span><span style="color: #a020f0;">&</span>
|
||||
ao_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6963761" class="outline-3">
|
||||
<h3 id="org6963761"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org675dd46" class="outline-3">
|
||||
<h3 id="org675dd46"><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-org5ee0251" class="outline-4">
|
||||
<h4 id="org5ee0251"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org8b79a9f" class="outline-4">
|
||||
<h4 id="org8b79a9f"><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-org99634e3" class="outline-4">
|
||||
<h4 id="org99634e3"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgd3798e3" class="outline-4">
|
||||
<h4 id="orgd3798e3"><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-org63151f9" class="outline-4">
|
||||
<h4 id="org63151f9"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org0af4e02" class="outline-4">
|
||||
<h4 id="org0af4e02"><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="#orga1c0467">3.2</a>.
|
||||
See section <a href="#orge0576fa">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#orga1c0467">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org2630e86">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgdd41f92">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org2630e86">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="#org89936c5">5</a>.
|
||||
See section <a href="#org435972f">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="#org89936c5">5</a>.
|
||||
the current coordinates. See section <a href="#org435972f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ac708f" class="outline-2">
|
||||
<h2 id="org5ac708f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org40d2499" class="outline-2">
|
||||
<h2 id="org40d2499"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9d43fd1" class="outline-3">
|
||||
<h3 id="org9d43fd1"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgca1af4f" class="outline-3">
|
||||
<h3 id="orgca1af4f"><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
|
||||
@ -1740,7 +1740,6 @@ Requirements:
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_gaussian_vgl</span>(context, X, R, n, A, VGL, ldv) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (qmckl_context) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1806,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1c0467" class="outline-3">
|
||||
<h3 id="orga1c0467"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orge0576fa" class="outline-3">
|
||||
<h3 id="orge0576fa"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org04b85fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f8c4ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1915,8 +1914,6 @@ Requirements:
|
||||
(context, prim_num, point_num, nucl_num, nucleus_prim_index, coord, nucl_coord, expo, primitive_vgl) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_get_numprec_precision
|
||||
@ -1972,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2630e86" class="outline-3">
|
||||
<h3 id="org2630e86"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgdd41f92" class="outline-3">
|
||||
<h3 id="orgdd41f92"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org1c52593" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda445c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2131,7 +2128,6 @@ Requirements:
|
||||
expo, coef_normalized, shell_vgl) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_get_numprec_precision
|
||||
|
||||
@ -2232,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7781bfd" class="outline-2">
|
||||
<h2 id="org7781bfd"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org5b83d96" class="outline-2">
|
||||
<h2 id="org5b83d96"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2253,8 +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-orgbe591c1" class="outline-3">
|
||||
<h3 id="orgbe591c1"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org461df02" class="outline-3">
|
||||
<h3 id="org461df02"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2266,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org8b7d57d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f56604" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2358,8 +2354,6 @@ Requirements:
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_power</span>(context, n, X, LMAX, P, ldp) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
|
||||
@ -2409,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba50208" class="outline-3">
|
||||
<h3 id="orgba50208"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orga1b7e55" class="outline-3">
|
||||
<h3 id="orga1b7e55"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2455,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org940536b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b1101d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2621,7 +2615,6 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_doc</span> (context, <span style="color: #a020f0;">&</span>
|
||||
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
|
||||
@ -2821,7 +2814,6 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_doc</span> (context, <span style="color: #a020f0;">&</span>
|
||||
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
@ -3250,12 +3242,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89936c5" class="outline-2">
|
||||
<h2 id="org89936c5"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org435972f" class="outline-2">
|
||||
<h2 id="org435972f"><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-org03e19f4" class="outline-3">
|
||||
<h3 id="org03e19f4"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org6e6a133" class="outline-3">
|
||||
<h3 id="org6e6a133"><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
|
||||
@ -3291,7 +3283,6 @@ of bits of precision (1-53), a range is given.
|
||||
nucleus_max_ang_mom, shell_prim_index, shell_prim_num, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
||||
ao_factor, expo, coef_normalized, nucleus_range) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
@ -3422,14 +3413,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cf8174" class="outline-3">
|
||||
<h3 id="org7cf8174"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org6e74f2d" class="outline-3">
|
||||
<h3 id="org6e74f2d"><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-org6f0cb20" class="outline-4">
|
||||
<h4 id="org6f0cb20"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org8d3b769" class="outline-4">
|
||||
<h4 id="org8d3b769"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org7a82a2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org10cc2ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3564,7 +3555,6 @@ of bits of precision (1-53), a range is given.
|
||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
||||
ao_factor, shell_vgl, ao_value) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
@ -3670,10 +3660,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga56083b" class="outline-4">
|
||||
<h4 id="orga56083b"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org36380b3" class="outline-4">
|
||||
<h4 id="org36380b3"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org176bbd8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25c42dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3831,8 +3821,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1644e0" class="outline-4">
|
||||
<h4 id="orgb1644e0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org30323c2" class="outline-4">
|
||||
<h4 id="org30323c2"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3881,14 +3871,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ccbf63" class="outline-3">
|
||||
<h3 id="org3ccbf63"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org8a3718c" class="outline-3">
|
||||
<h3 id="org8a3718c"><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-org46011a7" class="outline-4">
|
||||
<h4 id="org46011a7"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgcc8a0bc" class="outline-4">
|
||||
<h4 id="orgcc8a0bc"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org51ae8d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85ab0ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4023,7 +4013,6 @@ of bits of precision (1-53), a range is given.
|
||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
||||
ao_factor, shell_vgl, ao_vgl) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span> : qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
@ -4157,10 +4146,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org575ab93" class="outline-4">
|
||||
<h4 id="org575ab93"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgaffdbdb" class="outline-4">
|
||||
<h4 id="orgaffdbdb"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org02cb510" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f2d6a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4319,8 +4308,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org14f342c" class="outline-4">
|
||||
<h4 id="org14f342c"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgb452f2b" class="outline-4">
|
||||
<h4 id="orgb452f2b"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4372,7 +4361,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1902676">-</a></li>
|
||||
<li><a href="#orgce75e53">1. Data types</a>
|
||||
<li><a href="#orgd6dd351">-</a></li>
|
||||
<li><a href="#orge8ec468">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfa3256">1.1. Vector</a></li>
|
||||
<li><a href="#org41bd6a9">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd386896">1.3. Tensor</a></li>
|
||||
<li><a href="#orge6bd1a7">1.4. Reshaping</a>
|
||||
<li><a href="#org48427c5">1.1. Vector</a></li>
|
||||
<li><a href="#org0bcb4e3">1.2. Matrix</a></li>
|
||||
<li><a href="#org6149da3">1.3. Tensor</a></li>
|
||||
<li><a href="#orgdde4416">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orga210ce3">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org95df672">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org22b973f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org94b5a45">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orge271d61">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org710091d">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orga9b1f4f">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org9288f1d">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org975a7f1">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org0d95e7a">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org03a2044">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org625b801">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9cd0aa">1.5. Access macros</a></li>
|
||||
<li><a href="#org5796e89">1.6. Set all elements</a>
|
||||
<li><a href="#orgaaa9708">1.5. Access macros</a></li>
|
||||
<li><a href="#org37984b8">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org4705dbf">1.6.1. Vector</a></li>
|
||||
<li><a href="#org2721ee2">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org075254c">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org18fda70">1.6.1. Vector</a></li>
|
||||
<li><a href="#org4802b80">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org8d26f8a">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabbb11e">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3426ae1">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orga995dd1">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgb27fc98">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd39bc03">2. Matrix operations</a>
|
||||
<li><a href="#orgd4c4fb7">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org07e04b4">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4c10e3c">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgd4e6ba4">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1fa0bf4">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb907d0b">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org5c7703f">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgecdff21">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgce34116">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgdc355f2">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org088b91c">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgff1d87a">2.5.1. C interface</a></li>
|
||||
<li><a href="#org0c4a2b6">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3325b21">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org1491fff">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf85422">3. Utilities</a></li>
|
||||
<li><a href="#orge6bbca8">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1902676" class="outline-2">
|
||||
<h2 id="org1902676">-</h2>
|
||||
<div class="outline-text-2" id="text-org1902676">
|
||||
<div id="outline-container-orgd6dd351" class="outline-2">
|
||||
<h2 id="orgd6dd351">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd6dd351">
|
||||
<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-orgce75e53" class="outline-2">
|
||||
<h2 id="orgce75e53"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orge8ec468" class="outline-2">
|
||||
<h2 id="orge8ec468"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgcfa3256" class="outline-3">
|
||||
<h3 id="orgcfa3256"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org48427c5" class="outline-3">
|
||||
<h3 id="org48427c5"><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-org41bd6a9" class="outline-3">
|
||||
<h3 id="org41bd6a9"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org0bcb4e3" class="outline-3">
|
||||
<h3 id="org0bcb4e3"><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-orgd386896" class="outline-3">
|
||||
<h3 id="orgd386896"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org6149da3" class="outline-3">
|
||||
<h3 id="org6149da3"><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-orge6bd1a7" class="outline-3">
|
||||
<h3 id="orge6bd1a7"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgdde4416" class="outline-3">
|
||||
<h3 id="orgdde4416"><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-orga210ce3" class="outline-4">
|
||||
<h4 id="orga210ce3"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orga9b1f4f" class="outline-4">
|
||||
<h4 id="orga9b1f4f"><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-org95df672" class="outline-4">
|
||||
<h4 id="org95df672"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org9288f1d" class="outline-4">
|
||||
<h4 id="org9288f1d"><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-org22b973f" class="outline-4">
|
||||
<h4 id="org22b973f"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org975a7f1" class="outline-4">
|
||||
<h4 id="org975a7f1"><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-org94b5a45" class="outline-4">
|
||||
<h4 id="org94b5a45"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org0d95e7a" class="outline-4">
|
||||
<h4 id="org0d95e7a"><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-orge271d61" class="outline-4">
|
||||
<h4 id="orge271d61"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org03a2044" class="outline-4">
|
||||
<h4 id="org03a2044"><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-org710091d" class="outline-4">
|
||||
<h4 id="org710091d"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org625b801" class="outline-4">
|
||||
<h4 id="org625b801"><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-orgc9cd0aa" class="outline-3">
|
||||
<h3 id="orgc9cd0aa"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgaaa9708" class="outline-3">
|
||||
<h3 id="orgaaa9708"><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-org5796e89" class="outline-3">
|
||||
<h3 id="org5796e89"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org37984b8" class="outline-3">
|
||||
<h3 id="org37984b8"><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-org4705dbf" class="outline-4">
|
||||
<h4 id="org4705dbf"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org18fda70" class="outline-4">
|
||||
<h4 id="org18fda70"><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-org2721ee2" class="outline-4">
|
||||
<h4 id="org2721ee2"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org4802b80" class="outline-4">
|
||||
<h4 id="org4802b80"><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-org075254c" class="outline-4">
|
||||
<h4 id="org075254c"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org8d26f8a" class="outline-4">
|
||||
<h4 id="org8d26f8a"><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-orgabbb11e" class="outline-3">
|
||||
<h3 id="orgabbb11e"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orga995dd1" class="outline-3">
|
||||
<h3 id="orga995dd1"><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-org3426ae1" class="outline-3">
|
||||
<h3 id="org3426ae1"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgb27fc98" class="outline-3">
|
||||
<h3 id="orgb27fc98"><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-orgd39bc03" class="outline-2">
|
||||
<h2 id="orgd39bc03"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgd4c4fb7" class="outline-2">
|
||||
<h2 id="orgd4c4fb7"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org07e04b4" class="outline-3">
|
||||
<h3 id="org07e04b4"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org5c7703f" class="outline-3">
|
||||
<h3 id="org5c7703f"><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="org4358948" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04d1b39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c10e3c" class="outline-3">
|
||||
<h3 id="org4c10e3c"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgecdff21" class="outline-3">
|
||||
<h3 id="orgecdff21"><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="org386242f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19b8a90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4e6ba4" class="outline-3">
|
||||
<h3 id="orgd4e6ba4"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgce34116" class="outline-3">
|
||||
<h3 id="orgce34116"><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="org0c0835d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd28cdd4" 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-org1fa0bf4" class="outline-3">
|
||||
<h3 id="org1fa0bf4"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgdc355f2" class="outline-3">
|
||||
<h3 id="orgdc355f2"><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="orgb28d34a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f8a0ab" 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-orgb907d0b" class="outline-3">
|
||||
<h3 id="orgb907d0b"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org088b91c" class="outline-3">
|
||||
<h3 id="org088b91c"><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="org09b813a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org986a46c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff1d87a" class="outline-4">
|
||||
<h4 id="orgff1d87a"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org0c4a2b6" class="outline-4">
|
||||
<h4 id="org0c4a2b6"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3325b21" class="outline-3">
|
||||
<h3 id="org3325b21"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org1491fff" class="outline-3">
|
||||
<h3 id="org1491fff"><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-orgbf85422" class="outline-2">
|
||||
<h2 id="orgbf85422"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orge6bbca8" class="outline-2">
|
||||
<h2 id="orge6bbca8"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgaa1737f">1. Context handling</a>
|
||||
<li><a href="#org963470f">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org82e21e7">1.1. Data structure</a></li>
|
||||
<li><a href="#org0ef01aa">1.2. Creation</a></li>
|
||||
<li><a href="#orgb87de0a">1.3. Locking</a></li>
|
||||
<li><a href="#orgc559fc6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org173b281">1.5. Destroy</a></li>
|
||||
<li><a href="#orgef1769d">1.1. Data structure</a></li>
|
||||
<li><a href="#org7bff165">1.2. Creation</a></li>
|
||||
<li><a href="#org228a605">1.3. Locking</a></li>
|
||||
<li><a href="#org6309a9a">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgea9bfed">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa1737f" class="outline-2">
|
||||
<h2 id="orgaa1737f"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org963470f" class="outline-2">
|
||||
<h2 id="org963470f"><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="org0aab174"><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="org8c83962"><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-org82e21e7" class="outline-3">
|
||||
<h3 id="org82e21e7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgef1769d" class="outline-3">
|
||||
<h3 id="orgef1769d"><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="#org0ef01aa"><code>qmckl_context_create</code></a> <a href="#org173b281"><code>qmckl_context_destroy</code></a> and <a href="#orgc559fc6"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org7bff165"><code>qmckl_context_create</code></a> <a href="#orgea9bfed"><code>qmckl_context_destroy</code></a> and <a href="#org6309a9a"><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-org0ef01aa" class="outline-3">
|
||||
<h3 id="org0ef01aa"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org7bff165" class="outline-3">
|
||||
<h3 id="org7bff165"><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-orgb87de0a" class="outline-3">
|
||||
<h3 id="orgb87de0a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org228a605" class="outline-3">
|
||||
<h3 id="org228a605"><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-orgc559fc6" class="outline-3">
|
||||
<h3 id="orgc559fc6"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org6309a9a" class="outline-3">
|
||||
<h3 id="org6309a9a"><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-org173b281" class="outline-3">
|
||||
<h3 id="org173b281"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgea9bfed" class="outline-3">
|
||||
<h3 id="orgea9bfed"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:08 -->
|
||||
<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="#org7aba89c">1. Context</a>
|
||||
<li><a href="#org49b8405">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa1df8a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb3cf233">1.2. Access functions</a></li>
|
||||
<li><a href="#org4cc731c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb38f31a">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd079c65">1.5. Test</a></li>
|
||||
<li><a href="#orgc5fde01">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd0e02e7">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd8fd339">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org471b335">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8444771">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84e4aab">2. Computation</a>
|
||||
<li><a href="#org5e57581">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgefb8e5c">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgb51dcd5">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc1eabc">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf4d2aba">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge043963">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb1d477a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd9bb95a">2.1.5. Test</a></li>
|
||||
<li><a href="#org8735fff">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc932d03">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6a21a98">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgebe5381">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4fbf670">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6aa4fa5">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org81fe356">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbef12f">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd812577">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8426eda">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgeb68cff">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org8846a3d">2.2.1. Get</a></li>
|
||||
<li><a href="#org3cd7380">2.2.2. Provide</a></li>
|
||||
<li><a href="#org63b1b42">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orga0cd343">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-org7aba89c" class="outline-2">
|
||||
<h2 id="org7aba89c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org49b8405" class="outline-2">
|
||||
<h2 id="org49b8405"><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-orgaa1df8a" class="outline-3">
|
||||
<h3 id="orgaa1df8a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc5fde01" class="outline-3">
|
||||
<h3 id="orgc5fde01"><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-orgb3cf233" class="outline-3">
|
||||
<h3 id="orgb3cf233"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd0e02e7" class="outline-3">
|
||||
<h3 id="orgd0e02e7"><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-org4cc731c" class="outline-3">
|
||||
<h3 id="org4cc731c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd8fd339" class="outline-3">
|
||||
<h3 id="orgd8fd339"><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-orgb38f31a" class="outline-3">
|
||||
<h3 id="orgb38f31a"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org471b335" class="outline-3">
|
||||
<h3 id="org471b335"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgd079c65" class="outline-3">
|
||||
<h3 id="orgd079c65"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org8444771" class="outline-3">
|
||||
<h3 id="org8444771"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org84e4aab" class="outline-2">
|
||||
<h2 id="org84e4aab"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5e57581" class="outline-2">
|
||||
<h2 id="org5e57581"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgefb8e5c" class="outline-3">
|
||||
<h3 id="orgefb8e5c"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgb51dcd5" class="outline-3">
|
||||
<h3 id="orgb51dcd5"><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-orgfc1eabc" class="outline-4">
|
||||
<h4 id="orgfc1eabc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8735fff" class="outline-4">
|
||||
<h4 id="org8735fff"><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-orgf4d2aba" class="outline-4">
|
||||
<h4 id="orgf4d2aba"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc932d03" class="outline-4">
|
||||
<h4 id="orgc932d03"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge043963" class="outline-4">
|
||||
<h4 id="orge043963"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org6a21a98" class="outline-4">
|
||||
<h4 id="org6a21a98"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgc7286be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge98a6c1" 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-orgb1d477a" class="outline-4">
|
||||
<h4 id="orgb1d477a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgebe5381" class="outline-4">
|
||||
<h4 id="orgebe5381"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org75b5374" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45efdef" 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-orgd9bb95a" class="outline-4">
|
||||
<h4 id="orgd9bb95a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org4fbf670" class="outline-4">
|
||||
<h4 id="org4fbf670"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6aa4fa5" class="outline-3">
|
||||
<h3 id="org6aa4fa5"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org81fe356" class="outline-3">
|
||||
<h3 id="org81fe356"><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-orgbbef12f" class="outline-4">
|
||||
<h4 id="orgbbef12f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8846a3d" class="outline-4">
|
||||
<h4 id="org8846a3d"><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-orgd812577" class="outline-4">
|
||||
<h4 id="orgd812577"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org3cd7380" class="outline-4">
|
||||
<h4 id="org3cd7380"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8426eda" class="outline-4">
|
||||
<h4 id="org8426eda"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org63b1b42" class="outline-4">
|
||||
<h4 id="org63b1b42"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd4833a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org798ef17" 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-orgeb68cff" class="outline-4">
|
||||
<h4 id="orgeb68cff"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orga0cd343" class="outline-4">
|
||||
<h4 id="orga0cd343"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orge6fcd5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org47b67d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:08</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7c1d2e3">1. Squared distance</a>
|
||||
<li><a href="#orgc86940d">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb16dba9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgdec6057">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7c13f39">1.1.1. Performance</a></li>
|
||||
<li><a href="#org959401f">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a56f3d">2. Distance</a>
|
||||
<li><a href="#org90af8b9">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5bfab80">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org0156f54">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdd55672">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfdefcb1">2.1.2. C header</a></li>
|
||||
<li><a href="#org73abe47">2.1.3. Source</a></li>
|
||||
<li><a href="#org63e43d6">2.1.4. Performance</a></li>
|
||||
<li><a href="#org821ac19">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7fb555a">2.1.2. C header</a></li>
|
||||
<li><a href="#org745f677">2.1.3. Source</a></li>
|
||||
<li><a href="#orga3d9f12">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org951df0c">3. Rescaled Distance</a>
|
||||
<li><a href="#org2b608cc">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4abab7a">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org9b96a90">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf691087">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf80fa18">3.1.2. C header</a></li>
|
||||
<li><a href="#org63e69ca">3.1.3. Source</a></li>
|
||||
<li><a href="#org438b438">3.1.4. Performance</a></li>
|
||||
<li><a href="#org40bbaeb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org15db186">3.1.2. C header</a></li>
|
||||
<li><a href="#org21d05f6">3.1.3. Source</a></li>
|
||||
<li><a href="#org0082ae3">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge89723a">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org359a97d">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org605c8de">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org0eb0ac5">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c1d2e3" class="outline-2">
|
||||
<h2 id="org7c1d2e3"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgc86940d" class="outline-2">
|
||||
<h2 id="orgc86940d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb16dba9" class="outline-3">
|
||||
<h3 id="orgb16dba9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgdec6057" class="outline-3">
|
||||
<h3 id="orgdec6057"><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="org2b4ec2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0a0844c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -544,7 +544,6 @@ Requirements:
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_sq</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
A, LDA, B, LDB, C, LDC) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
@ -679,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c13f39" class="outline-4">
|
||||
<h4 id="org7c13f39"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org959401f" class="outline-4">
|
||||
<h4 id="org959401f"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -690,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4a56f3d" class="outline-2">
|
||||
<h2 id="org4a56f3d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org90af8b9" class="outline-2">
|
||||
<h2 id="org90af8b9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5bfab80" class="outline-3">
|
||||
<h3 id="org5bfab80"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org0156f54" class="outline-3">
|
||||
<h3 id="org0156f54"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -713,7 +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="org396473d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4871828" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd55672" class="outline-4">
|
||||
<h4 id="orgdd55672"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org821ac19" class="outline-4">
|
||||
<h4 id="org821ac19"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -833,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdefcb1" class="outline-4">
|
||||
<h4 id="orgfdefcb1"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7fb555a" class="outline-4">
|
||||
<h4 id="org7fb555a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -854,14 +853,13 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73abe47" class="outline-4">
|
||||
<h4 id="org73abe47"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org745f677" class="outline-4">
|
||||
<h4 id="org745f677"><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>
|
||||
A, LDA, B, LDB, C, LDC) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1006,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63e43d6" class="outline-4">
|
||||
<h4 id="org63e43d6"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga3d9f12" class="outline-4">
|
||||
<h4 id="orga3d9f12"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1017,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org951df0c" class="outline-2">
|
||||
<h2 id="org951df0c"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org2b608cc" class="outline-2">
|
||||
<h2 id="org2b608cc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4abab7a" class="outline-3">
|
||||
<h3 id="org4abab7a"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org9b96a90" class="outline-3">
|
||||
<h3 id="org9b96a90"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1040,7 +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="orgd9b7c00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e9c003" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf691087" class="outline-4">
|
||||
<h4 id="orgf691087"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org40bbaeb" class="outline-4">
|
||||
<h4 id="org40bbaeb"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1167,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf80fa18" class="outline-4">
|
||||
<h4 id="orgf80fa18"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org15db186" class="outline-4">
|
||||
<h4 id="org15db186"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1189,14 +1187,13 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63e69ca" class="outline-4">
|
||||
<h4 id="org63e69ca"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org21d05f6" class="outline-4">
|
||||
<h4 id="org21d05f6"><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>
|
||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
@ -1344,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org438b438" class="outline-4">
|
||||
<h4 id="org438b438"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0082ae3" class="outline-4">
|
||||
<h4 id="org0082ae3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge89723a" class="outline-2">
|
||||
<h2 id="orge89723a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org359a97d" class="outline-2">
|
||||
<h2 id="org359a97d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org605c8de" class="outline-3">
|
||||
<h3 id="org605c8de"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org0eb0ac5" class="outline-3">
|
||||
<h3 id="org0eb0ac5"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +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="org9b0b515" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org18d51d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1561,7 +1558,6 @@ Requirements:
|
||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</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: #a0522d;"> info</span>
|
||||
@ -1735,7 +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: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<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="#org0bd48f5">1. Context</a>
|
||||
<li><a href="#orgf0bcd69">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org78e999d">1.1. Data structure</a></li>
|
||||
<li><a href="#org09c37d8">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd1d2027">1.3. Access functions</a>
|
||||
<li><a href="#orgcfa73c8">1.1. Data structure</a></li>
|
||||
<li><a href="#org597d80f">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org1cfde5f">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge67a635">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org6e59858">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org05c3509">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org466106f">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org5f499cd">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orge604ef9">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org13e05eb">1.4. Test</a></li>
|
||||
<li><a href="#org343073c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe27409">2. Computation</a>
|
||||
<li><a href="#org22fe884">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd540aab">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org05c8ee5">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf95ece">2.1.1. Get</a></li>
|
||||
<li><a href="#org2ae5bb6">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge0b91c2">2.1.3. Test</a></li>
|
||||
<li><a href="#org433fb00">2.1.1. Get</a></li>
|
||||
<li><a href="#org818d471">2.1.2. Compute</a></li>
|
||||
<li><a href="#org78bfe4d">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc92f0b5">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgedfa98e">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgd192920">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf4f5b7f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org06b46cd">2.2.3. Test</a></li>
|
||||
<li><a href="#org1b9d6a6">2.2.1. Get</a></li>
|
||||
<li><a href="#orgde8c797">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7a46d2b">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4072734">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org4a2814e">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0291471">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb7806a4">2.3.2. Compute</a></li>
|
||||
<li><a href="#org78df894">2.3.3. Test</a></li>
|
||||
<li><a href="#org5110a41">2.3.1. Get</a></li>
|
||||
<li><a href="#org1841734">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4dc5da5">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org90f1838">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org8dcb111">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgf46b87f">2.4.1. Get</a></li>
|
||||
<li><a href="#org1153524">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd750c6f">2.4.3. Test</a></li>
|
||||
<li><a href="#org2cfb7bc">2.4.1. Get</a></li>
|
||||
<li><a href="#orgec1a7f7">2.4.2. Compute</a></li>
|
||||
<li><a href="#org48b5077">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org430f4b8">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org8dea44e">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bd48f5" class="outline-2">
|
||||
<h2 id="org0bd48f5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf0bcd69" class="outline-2">
|
||||
<h2 id="orgf0bcd69"><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-org78e999d" class="outline-3">
|
||||
<h3 id="org78e999d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcfa73c8" class="outline-3">
|
||||
<h3 id="orgcfa73c8"><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-org09c37d8" class="outline-3">
|
||||
<h3 id="org09c37d8"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org597d80f" class="outline-3">
|
||||
<h3 id="org597d80f"><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-orgd1d2027" class="outline-3">
|
||||
<h3 id="orgd1d2027"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org1cfde5f" class="outline-3">
|
||||
<h3 id="org1cfde5f"><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-orge67a635" class="outline-4">
|
||||
<h4 id="orge67a635"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org466106f" class="outline-4">
|
||||
<h4 id="org466106f"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e59858" class="outline-4">
|
||||
<h4 id="org6e59858"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org5f499cd" class="outline-4">
|
||||
<h4 id="org5f499cd"><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-org05c3509" class="outline-4">
|
||||
<h4 id="org05c3509"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orge604ef9" class="outline-4">
|
||||
<h4 id="orge604ef9"><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-org13e05eb" class="outline-3">
|
||||
<h3 id="org13e05eb"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org343073c" class="outline-3">
|
||||
<h3 id="org343073c"><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-orgfe27409" class="outline-2">
|
||||
<h2 id="orgfe27409"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org22fe884" class="outline-2">
|
||||
<h2 id="org22fe884"><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-orgd540aab" class="outline-3">
|
||||
<h3 id="orgd540aab"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org05c8ee5" class="outline-3">
|
||||
<h3 id="org05c8ee5"><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-orgaf95ece" class="outline-4">
|
||||
<h4 id="orgaf95ece"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org433fb00" class="outline-4">
|
||||
<h4 id="org433fb00"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ae5bb6" class="outline-4">
|
||||
<h4 id="org2ae5bb6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org818d471" class="outline-4">
|
||||
<h4 id="org818d471"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7d1cda2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org957edbe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0b91c2" class="outline-4">
|
||||
<h4 id="orge0b91c2"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org78bfe4d" class="outline-4">
|
||||
<h4 id="org78bfe4d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc92f0b5" class="outline-3">
|
||||
<h3 id="orgc92f0b5"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgedfa98e" class="outline-3">
|
||||
<h3 id="orgedfa98e"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd192920" class="outline-4">
|
||||
<h4 id="orgd192920"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1b9d6a6" class="outline-4">
|
||||
<h4 id="org1b9d6a6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4f5b7f" class="outline-4">
|
||||
<h4 id="orgf4f5b7f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgde8c797" class="outline-4">
|
||||
<h4 id="orgde8c797"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org6a8ba15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ddacdb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06b46cd" class="outline-4">
|
||||
<h4 id="org06b46cd"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org7a46d2b" class="outline-4">
|
||||
<h4 id="org7a46d2b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4072734" class="outline-3">
|
||||
<h3 id="org4072734"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org4a2814e" class="outline-3">
|
||||
<h3 id="org4a2814e"><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-org0291471" class="outline-4">
|
||||
<h4 id="org0291471"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5110a41" class="outline-4">
|
||||
<h4 id="org5110a41"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7806a4" class="outline-4">
|
||||
<h4 id="orgb7806a4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org1841734" class="outline-4">
|
||||
<h4 id="org1841734"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org12123e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07bd248" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78df894" class="outline-4">
|
||||
<h4 id="org78df894"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4dc5da5" class="outline-4">
|
||||
<h4 id="org4dc5da5"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90f1838" class="outline-3">
|
||||
<h3 id="org90f1838"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org8dcb111" class="outline-3">
|
||||
<h3 id="org8dcb111"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf46b87f" class="outline-4">
|
||||
<h4 id="orgf46b87f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2cfb7bc" class="outline-4">
|
||||
<h4 id="org2cfb7bc"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1153524" class="outline-4">
|
||||
<h4 id="org1153524"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgec1a7f7" class="outline-4">
|
||||
<h4 id="orgec1a7f7"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org6302db3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab6a99e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd750c6f" class="outline-4">
|
||||
<h4 id="orgd750c6f"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org48b5077" class="outline-4">
|
||||
<h4 id="org48b5077"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org430f4b8" class="outline-3">
|
||||
<h3 id="org430f4b8"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org8dea44e" class="outline-3">
|
||||
<h3 id="org8dea44e"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<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="#org8e9ac1a">-</a></li>
|
||||
<li><a href="#org3388a79">1. Decoding errors</a></li>
|
||||
<li><a href="#org458dbf6">2. Data structure in context</a></li>
|
||||
<li><a href="#orge678037">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org2c010ec">4. Get the error</a></li>
|
||||
<li><a href="#org5d02fb1">5. Failing</a></li>
|
||||
<li><a href="#org22d9176">6. Last error</a>
|
||||
<li><a href="#orgd02aaf8">-</a></li>
|
||||
<li><a href="#orgba791d8">1. Decoding errors</a></li>
|
||||
<li><a href="#org011d7a3">2. Data structure in context</a></li>
|
||||
<li><a href="#org7dc96f9">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgd39e68d">4. Get the error</a></li>
|
||||
<li><a href="#org32a8d9b">5. Failing</a></li>
|
||||
<li><a href="#org002112d">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org84ea320">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org8d692a5">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2fc5573">7. Helper functions for debugging</a>
|
||||
<li><a href="#org31152e7">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org6d0eb27">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgf4d10f3">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e9ac1a" class="outline-2">
|
||||
<h2 id="org8e9ac1a">-</h2>
|
||||
<div class="outline-text-2" id="text-org8e9ac1a">
|
||||
<div id="outline-container-orgd02aaf8" class="outline-2">
|
||||
<h2 id="orgd02aaf8">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd02aaf8">
|
||||
<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="org95f45cd"><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="org4abe393"><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="org117ac7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae12027" 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-org3388a79" class="outline-2">
|
||||
<h2 id="org3388a79"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgba791d8" class="outline-2">
|
||||
<h2 id="orgba791d8"><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-org458dbf6" class="outline-2">
|
||||
<h2 id="org458dbf6"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org011d7a3" class="outline-2">
|
||||
<h2 id="org011d7a3"><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-orge678037" class="outline-2">
|
||||
<h2 id="orge678037"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org7dc96f9" class="outline-2">
|
||||
<h2 id="org7dc96f9"><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-org2c010ec" class="outline-2">
|
||||
<h2 id="org2c010ec"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgd39e68d" class="outline-2">
|
||||
<h2 id="orgd39e68d"><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-org5d02fb1" class="outline-2">
|
||||
<h2 id="org5d02fb1"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org32a8d9b" class="outline-2">
|
||||
<h2 id="org32a8d9b"><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-org22d9176" class="outline-2">
|
||||
<h2 id="org22d9176"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org002112d" class="outline-2">
|
||||
<h2 id="org002112d"><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-org84ea320" class="outline-3">
|
||||
<h3 id="org84ea320"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org8d692a5" class="outline-3">
|
||||
<h3 id="org8d692a5"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fc5573" class="outline-2">
|
||||
<h2 id="org2fc5573"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org31152e7" class="outline-2">
|
||||
<h2 id="org31152e7"><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-org6d0eb27" class="outline-3">
|
||||
<h3 id="org6d0eb27"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgf4d10f3" class="outline-3">
|
||||
<h3 id="orgf4d10f3"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org448e2d2">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgc9bc47a">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org5d22650">1.1. Python</a></li>
|
||||
<li><a href="#org12170fd">1.2. C</a></li>
|
||||
<li><a href="#orgb75bbb7">1.3. Fortran</a></li>
|
||||
<li><a href="#org67c57a1">1.1. Python</a></li>
|
||||
<li><a href="#org7a0b7ca">1.2. C</a></li>
|
||||
<li><a href="#orgab40688">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc28db48">2. Fortran</a>
|
||||
<li><a href="#org3c12c71">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org49832ea">2.1. Checking errors</a></li>
|
||||
<li><a href="#org42eb27f">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org87e1b3b">2.1. Checking errors</a></li>
|
||||
<li><a href="#org05c3cee">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org448e2d2" class="outline-2">
|
||||
<h2 id="org448e2d2"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgc9bc47a" class="outline-2">
|
||||
<h2 id="orgc9bc47a"><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-org5d22650" class="outline-3">
|
||||
<h3 id="org5d22650"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org67c57a1" class="outline-3">
|
||||
<h3 id="org67c57a1"><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-org12170fd" class="outline-3">
|
||||
<h3 id="org12170fd"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org7a0b7ca" class="outline-3">
|
||||
<h3 id="org7a0b7ca"><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-orgb75bbb7" class="outline-3">
|
||||
<h3 id="orgb75bbb7"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-orgab40688" class="outline-3">
|
||||
<h3 id="orgab40688"><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-orgc28db48" class="outline-2">
|
||||
<h2 id="orgc28db48"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org3c12c71" class="outline-2">
|
||||
<h2 id="org3c12c71"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org49832ea" class="outline-3">
|
||||
<h3 id="org49832ea"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org87e1b3b" class="outline-3">
|
||||
<h3 id="org87e1b3b"><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="org1dbea29"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org7fe1ac3"><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-org42eb27f" class="outline-3">
|
||||
<h3 id="org42eb27f"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org05c3cee" class="outline-3">
|
||||
<h3 id="org05c3cee"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<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="#org7630f2a">1. Context</a>
|
||||
<li><a href="#orgc952e73">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga515462">1.1. Data structure</a></li>
|
||||
<li><a href="#org1153fe0">1.2. Access functions</a></li>
|
||||
<li><a href="#orgadfc3d4">1.1. Data structure</a></li>
|
||||
<li><a href="#org0834524">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org95bf457">2. Computation</a>
|
||||
<li><a href="#org16020f4">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0903bc0">2.1. Kinetic energy</a>
|
||||
<li><a href="#org84582e3">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org9a53285">2.1.1. Get</a></li>
|
||||
<li><a href="#org2489fec">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbb14f8f">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgdc7d069">2.1.4. Test</a></li>
|
||||
<li><a href="#orge6d3146">2.1.1. Get</a></li>
|
||||
<li><a href="#org578ca49">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1e5a34e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgb2589a9">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org989ba81">2.2. Potential energy</a>
|
||||
<li><a href="#org9bbd89f">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge6af05b">2.2.1. Get</a></li>
|
||||
<li><a href="#orga88ec09">2.2.2. Provide</a></li>
|
||||
<li><a href="#org020d0db">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgca752c4">2.2.4. Test</a></li>
|
||||
<li><a href="#org4240824">2.2.1. Get</a></li>
|
||||
<li><a href="#orga46a2fa">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd556eff">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org7ec57a5">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43516b9">2.3. Local energy</a>
|
||||
<li><a href="#org8c1643e">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org54693d6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfc4bbe7">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgf7cb237">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgafd1aa3">2.3.4. Test</a></li>
|
||||
<li><a href="#orgeb05341">2.3.1. Get</a></li>
|
||||
<li><a href="#org93b6bf9">2.3.2. Provide</a></li>
|
||||
<li><a href="#org823f6f6">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org148fe2e">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb21a646">2.4. Drift vector</a>
|
||||
<li><a href="#org0a221ef">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org5f14e37">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc08a5a3">2.4.2. Provide</a></li>
|
||||
<li><a href="#org37f3ad4">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf7e31c2">2.4.4. Test</a></li>
|
||||
<li><a href="#org81b3cf7">2.4.1. Get</a></li>
|
||||
<li><a href="#orgac13e90">2.4.2. Provide</a></li>
|
||||
<li><a href="#org6447c64">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org423b2a9">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-org7630f2a" class="outline-2">
|
||||
<h2 id="org7630f2a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc952e73" class="outline-2">
|
||||
<h2 id="orgc952e73"><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-orga515462" class="outline-3">
|
||||
<h3 id="orga515462"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgadfc3d4" class="outline-3">
|
||||
<h3 id="orgadfc3d4"><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-org1153fe0" class="outline-3">
|
||||
<h3 id="org1153fe0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0834524" class="outline-3">
|
||||
<h3 id="org0834524"><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-org95bf457" class="outline-2">
|
||||
<h2 id="org95bf457"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org16020f4" class="outline-2">
|
||||
<h2 id="org16020f4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0903bc0" class="outline-3">
|
||||
<h3 id="org0903bc0"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org84582e3" class="outline-3">
|
||||
<h3 id="org84582e3"><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-org9a53285" class="outline-4">
|
||||
<h4 id="org9a53285"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge6d3146" class="outline-4">
|
||||
<h4 id="orge6d3146"><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-org2489fec" class="outline-4">
|
||||
<h4 id="org2489fec"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org578ca49" class="outline-4">
|
||||
<h4 id="org578ca49"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb14f8f" class="outline-4">
|
||||
<h4 id="orgbb14f8f"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org1e5a34e" class="outline-4">
|
||||
<h4 id="org1e5a34e"><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="org63779b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgccc0223" 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-orgdc7d069" class="outline-4">
|
||||
<h4 id="orgdc7d069"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgb2589a9" class="outline-4">
|
||||
<h4 id="orgb2589a9"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org989ba81" class="outline-3">
|
||||
<h3 id="org989ba81"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org9bbd89f" class="outline-3">
|
||||
<h3 id="org9bbd89f"><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-orge6af05b" class="outline-4">
|
||||
<h4 id="orge6af05b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4240824" class="outline-4">
|
||||
<h4 id="org4240824"><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-orga88ec09" class="outline-4">
|
||||
<h4 id="orga88ec09"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga46a2fa" class="outline-4">
|
||||
<h4 id="orga46a2fa"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org020d0db" class="outline-4">
|
||||
<h4 id="org020d0db"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgd556eff" class="outline-4">
|
||||
<h4 id="orgd556eff"><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="org2869271" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2430c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca752c4" class="outline-4">
|
||||
<h4 id="orgca752c4"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org7ec57a5" class="outline-4">
|
||||
<h4 id="org7ec57a5"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org43516b9" class="outline-3">
|
||||
<h3 id="org43516b9"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org8c1643e" class="outline-3">
|
||||
<h3 id="org8c1643e"><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-org54693d6" class="outline-4">
|
||||
<h4 id="org54693d6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgeb05341" class="outline-4">
|
||||
<h4 id="orgeb05341"><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-orgfc4bbe7" class="outline-4">
|
||||
<h4 id="orgfc4bbe7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org93b6bf9" class="outline-4">
|
||||
<h4 id="org93b6bf9"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7cb237" class="outline-4">
|
||||
<h4 id="orgf7cb237"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org823f6f6" class="outline-4">
|
||||
<h4 id="org823f6f6"><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="orgc0f9401" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4b9a31" 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-orgafd1aa3" class="outline-4">
|
||||
<h4 id="orgafd1aa3"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org148fe2e" class="outline-4">
|
||||
<h4 id="org148fe2e"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb21a646" class="outline-3">
|
||||
<h3 id="orgb21a646"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org0a221ef" class="outline-3">
|
||||
<h3 id="org0a221ef"><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-org5f14e37" class="outline-4">
|
||||
<h4 id="org5f14e37"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org81b3cf7" class="outline-4">
|
||||
<h4 id="org81b3cf7"><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-orgc08a5a3" class="outline-4">
|
||||
<h4 id="orgc08a5a3"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgac13e90" class="outline-4">
|
||||
<h4 id="orgac13e90"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37f3ad4" class="outline-4">
|
||||
<h4 id="org37f3ad4"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org6447c64" class="outline-4">
|
||||
<h4 id="org6447c64"><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="org8f6b7a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20954f2" 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-orgf7e31c2" class="outline-4">
|
||||
<h4 id="orgf7e31c2"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org423b2a9" class="outline-4">
|
||||
<h4 id="org423b2a9"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9b5c86a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgf7a86cc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcace478">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org79db02e">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org6f7fad7">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org0909af3">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org446c149">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org7a8c2d9">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b5c86a" class="outline-2">
|
||||
<h2 id="org9b5c86a"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org6f7fad7" class="outline-2">
|
||||
<h2 id="org6f7fad7"><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-orgf7a86cc" class="outline-2">
|
||||
<h2 id="orgf7a86cc"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org0909af3" class="outline-2">
|
||||
<h2 id="org0909af3"><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-orgcace478" class="outline-2">
|
||||
<h2 id="orgcace478"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org446c149" class="outline-2">
|
||||
<h2 id="org446c149"><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-org79db02e" class="outline-2">
|
||||
<h2 id="org79db02e"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org7a8c2d9" class="outline-2">
|
||||
<h2 id="org7a8c2d9"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgec0dc63">1. Context</a>
|
||||
<li><a href="#org90692d8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2beb60b">1.1. Data structure</a></li>
|
||||
<li><a href="#org64f2076">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org5e962e9">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org222e107">1.4. Access functions</a>
|
||||
<li><a href="#orgc34d655">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd38a1c3">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org26be8c9">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org2a80769">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org246a9c1">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org62990bf">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd85042a">1.5. Update</a>
|
||||
<li><a href="#org46a6390">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org64ffd6a">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgde60c40">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82ff441">2. Computation</a>
|
||||
<li><a href="#org3fa5441">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge4f8986">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org56feb51">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org067b50e">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org398da7f">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge3be5f2">2.2.1. Get</a></li>
|
||||
<li><a href="#org086d102">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc91bc17">2.2.3. Compute</a></li>
|
||||
<li><a href="#org4f95036">2.2.4. HPC version</a>
|
||||
<li><a href="#org3ae6bdb">2.2.1. Get</a></li>
|
||||
<li><a href="#org9707959">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb0acf6e">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgd6c3ecd">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org95b24b4">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgb720c77">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org4c6d1d7">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgba4e575">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcca49e0">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org0c3f9c4">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1744d33">2.3.1. Get</a></li>
|
||||
<li><a href="#org3218947">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb3f4598">2.3.3. Compute</a></li>
|
||||
<li><a href="#org7e76774">2.3.1. Get</a></li>
|
||||
<li><a href="#org83edf90">2.3.2. Provide</a></li>
|
||||
<li><a href="#org4958a7d">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2e5ffc">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgef1605b">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org3fe3151">2.4.1. Compute</a></li>
|
||||
<li><a href="#org5f42c55">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org992c117">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgf6ca7cd">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefde3a6">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgbc5f516">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgfdf3083">2.5.1. Compute</a></li>
|
||||
<li><a href="#org6042a29">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgc4b149e">2.5.1. Compute</a></li>
|
||||
<li><a href="#org5858b33">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd16e142">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org2103d2c">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org75e8089">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orge9623b7">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6f63a4">2.7. Test</a></li>
|
||||
<li><a href="#org3e6b948">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec0dc63" class="outline-2">
|
||||
<h2 id="orgec0dc63"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org90692d8" class="outline-2">
|
||||
<h2 id="org90692d8"><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-org2beb60b" class="outline-3">
|
||||
<h3 id="org2beb60b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc34d655" class="outline-3">
|
||||
<h3 id="orgc34d655"><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-org64f2076" class="outline-3">
|
||||
<h3 id="org64f2076"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd38a1c3" class="outline-3">
|
||||
<h3 id="orgd38a1c3"><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-org5e962e9" class="outline-3">
|
||||
<h3 id="org5e962e9"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org26be8c9" class="outline-3">
|
||||
<h3 id="org26be8c9"><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-org222e107" class="outline-3">
|
||||
<h3 id="org222e107"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org2a80769" class="outline-3">
|
||||
<h3 id="org2a80769"><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-org246a9c1" class="outline-4">
|
||||
<h4 id="org246a9c1"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org62990bf" class="outline-4">
|
||||
<h4 id="org62990bf"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd85042a" class="outline-3">
|
||||
<h3 id="orgd85042a"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org46a6390" class="outline-3">
|
||||
<h3 id="org46a6390"><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-org64ffd6a" class="outline-4">
|
||||
<h4 id="org64ffd6a"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgde60c40" class="outline-4">
|
||||
<h4 id="orgde60c40"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82ff441" class="outline-2">
|
||||
<h2 id="org82ff441"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3fa5441" class="outline-2">
|
||||
<h2 id="org3fa5441"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge4f8986" class="outline-3">
|
||||
<h3 id="orge4f8986"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org067b50e" class="outline-3">
|
||||
<h3 id="org067b50e"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org56feb51" class="outline-3">
|
||||
<h3 id="org56feb51"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org398da7f" class="outline-3">
|
||||
<h3 id="org398da7f"><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-orge3be5f2" class="outline-4">
|
||||
<h4 id="orge3be5f2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3ae6bdb" class="outline-4">
|
||||
<h4 id="org3ae6bdb"><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-org086d102" class="outline-4">
|
||||
<h4 id="org086d102"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9707959" class="outline-4">
|
||||
<h4 id="org9707959"><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-orgc91bc17" class="outline-4">
|
||||
<h4 id="orgc91bc17"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb0acf6e" class="outline-4">
|
||||
<h4 id="orgb0acf6e"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org2483488" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e02a0d" 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-org4f95036" class="outline-4">
|
||||
<h4 id="org4f95036"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd6c3ecd" class="outline-4">
|
||||
<h4 id="orgd6c3ecd"><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-org95b24b4" class="outline-5">
|
||||
<h5 id="org95b24b4"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org4c6d1d7" class="outline-5">
|
||||
<h5 id="org4c6d1d7"><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-orgb720c77" class="outline-5">
|
||||
<h5 id="orgb720c77"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orgba4e575" class="outline-5">
|
||||
<h5 id="orgba4e575"><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-orgcca49e0" class="outline-3">
|
||||
<h3 id="orgcca49e0"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org0c3f9c4" class="outline-3">
|
||||
<h3 id="org0c3f9c4"><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-org1744d33" class="outline-4">
|
||||
<h4 id="org1744d33"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7e76774" class="outline-4">
|
||||
<h4 id="org7e76774"><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-org3218947" class="outline-4">
|
||||
<h4 id="org3218947"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org83edf90" class="outline-4">
|
||||
<h4 id="org83edf90"><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-orgb3f4598" class="outline-4">
|
||||
<h4 id="orgb3f4598"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org4958a7d" class="outline-4">
|
||||
<h4 id="org4958a7d"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org1864c04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8dcd3b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1478,14 +1478,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2e5ffc" class="outline-3">
|
||||
<h3 id="orgb2e5ffc"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgef1605b" class="outline-3">
|
||||
<h3 id="orgef1605b"><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-org3fe3151" class="outline-4">
|
||||
<h4 id="org3fe3151"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org992c117" class="outline-4">
|
||||
<h4 id="org992c117"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgdcd8727" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d79a0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1724,8 +1724,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f42c55" class="outline-4">
|
||||
<h4 id="org5f42c55"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf6ca7cd" class="outline-4">
|
||||
<h4 id="orgf6ca7cd"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1863,14 +1863,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefde3a6" class="outline-3">
|
||||
<h3 id="orgefde3a6"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgbc5f516" class="outline-3">
|
||||
<h3 id="orgbc5f516"><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-orgfdf3083" class="outline-4">
|
||||
<h4 id="orgfdf3083"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgc4b149e" class="outline-4">
|
||||
<h4 id="orgc4b149e"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org32724b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4394ca6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2166,8 +2166,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6042a29" class="outline-4">
|
||||
<h4 id="org6042a29"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5858b33" class="outline-4">
|
||||
<h4 id="org5858b33"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2366,8 +2366,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd16e142" class="outline-3">
|
||||
<h3 id="orgd16e142"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org2103d2c" class="outline-3">
|
||||
<h3 id="org2103d2c"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2384,19 +2384,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75e8089" class="outline-4">
|
||||
<h4 id="org75e8089"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orge9623b7" class="outline-4">
|
||||
<h4 id="orge9623b7"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6f63a4" class="outline-3">
|
||||
<h3 id="orgb6f63a4"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org3e6b948" class="outline-3">
|
||||
<h3 id="org3e6b948"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org10e8c5f">1. Context</a>
|
||||
<li><a href="#orgff036af">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1a01472">1.1. Data structure</a></li>
|
||||
<li><a href="#org0fc5741">1.2. Access functions</a></li>
|
||||
<li><a href="#org5caa22d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc05fdba">1.4. Test</a></li>
|
||||
<li><a href="#org696cdd4">1.1. Data structure</a></li>
|
||||
<li><a href="#orga8f00c3">1.2. Access functions</a></li>
|
||||
<li><a href="#org69345c0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge160941">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6d02c7">2. Computation</a>
|
||||
<li><a href="#orgafca017">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5ec887">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgc435d3a">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9979324">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf48a016">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf3ff700">2.1.3. Test</a></li>
|
||||
<li><a href="#org2a0e541">2.1.1. Get</a></li>
|
||||
<li><a href="#orgff0d4b8">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9c07edd">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc08e23">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgec9eb8b">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd98244d">2.2.1. Get</a></li>
|
||||
<li><a href="#org1fcee3b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf953cd9">2.2.3. Test</a></li>
|
||||
<li><a href="#org55397aa">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdb8e5ef">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8be6e4a">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-org10e8c5f" class="outline-2">
|
||||
<h2 id="org10e8c5f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgff036af" class="outline-2">
|
||||
<h2 id="orgff036af"><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-org1a01472" class="outline-3">
|
||||
<h3 id="org1a01472"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org696cdd4" class="outline-3">
|
||||
<h3 id="org696cdd4"><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-org0fc5741" class="outline-3">
|
||||
<h3 id="org0fc5741"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga8f00c3" class="outline-3">
|
||||
<h3 id="orga8f00c3"><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-org5caa22d" class="outline-3">
|
||||
<h3 id="org5caa22d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org69345c0" class="outline-3">
|
||||
<h3 id="org69345c0"><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-orgc05fdba" class="outline-3">
|
||||
<h3 id="orgc05fdba"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orge160941" class="outline-3">
|
||||
<h3 id="orge160941"><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-orgb6d02c7" class="outline-2">
|
||||
<h2 id="orgb6d02c7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgafca017" class="outline-2">
|
||||
<h2 id="orgafca017"><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-orgd5ec887" class="outline-3">
|
||||
<h3 id="orgd5ec887"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgc435d3a" class="outline-3">
|
||||
<h3 id="orgc435d3a"><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-org9979324" class="outline-4">
|
||||
<h4 id="org9979324"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2a0e541" class="outline-4">
|
||||
<h4 id="org2a0e541"><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-orgf48a016" class="outline-4">
|
||||
<h4 id="orgf48a016"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgff0d4b8" class="outline-4">
|
||||
<h4 id="orgff0d4b8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgee98cf7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org628bc1c" 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-orgf3ff700" class="outline-4">
|
||||
<h4 id="orgf3ff700"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9c07edd" class="outline-4">
|
||||
<h4 id="org9c07edd"><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-orgcc08e23" class="outline-3">
|
||||
<h3 id="orgcc08e23"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgec9eb8b" class="outline-3">
|
||||
<h3 id="orgec9eb8b"><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-orgd98244d" class="outline-4">
|
||||
<h4 id="orgd98244d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org55397aa" class="outline-4">
|
||||
<h4 id="org55397aa"><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-org1fcee3b" class="outline-4">
|
||||
<h4 id="org1fcee3b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdb8e5ef" class="outline-4">
|
||||
<h4 id="orgdb8e5ef"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb4e9b81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b62c3b" 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-orgf953cd9" class="outline-4">
|
||||
<h4 id="orgf953cd9"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8be6e4a" class="outline-4">
|
||||
<h4 id="org8be6e4a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<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="#org15e027b">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org8d81e93">2. Precision</a></li>
|
||||
<li><a href="#org6fb0610">3. Range</a></li>
|
||||
<li><a href="#org1bf1a08">4. Helper functions</a>
|
||||
<li><a href="#org3353696">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org5dce586">2. Precision</a></li>
|
||||
<li><a href="#orgb529f08">3. Range</a></li>
|
||||
<li><a href="#org2730a18">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5b1dd5c">4.1. Epsilon</a></li>
|
||||
<li><a href="#org48fc925">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#orgfc47d7f">4.1. Epsilon</a></li>
|
||||
<li><a href="#orge540ecc">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50a1cc1">5. Approximate functions</a>
|
||||
<li><a href="#org4114846">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org75a4f92">5.1. Exponential</a></li>
|
||||
<li><a href="#orgf6bf282">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-org15e027b" class="outline-2">
|
||||
<h2 id="org15e027b"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org3353696" class="outline-2">
|
||||
<h2 id="org3353696"><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="orge886bb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc6e3f4f" 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-org8d81e93" class="outline-2">
|
||||
<h2 id="org8d81e93"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org5dce586" class="outline-2">
|
||||
<h2 id="org5dce586"><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-org6fb0610" class="outline-2">
|
||||
<h2 id="org6fb0610"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgb529f08" class="outline-2">
|
||||
<h2 id="orgb529f08"><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-org1bf1a08" class="outline-2">
|
||||
<h2 id="org1bf1a08"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org2730a18" class="outline-2">
|
||||
<h2 id="org2730a18"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org5b1dd5c" class="outline-3">
|
||||
<h3 id="org5b1dd5c"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-orgfc47d7f" class="outline-3">
|
||||
<h3 id="orgfc47d7f"><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-org48fc925" class="outline-3">
|
||||
<h3 id="org48fc925"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-orge540ecc" class="outline-3">
|
||||
<h3 id="orge540ecc"><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-org50a1cc1" class="outline-2">
|
||||
<h2 id="org50a1cc1"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org4114846" class="outline-2">
|
||||
<h2 id="org4114846"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org75a4f92" class="outline-3">
|
||||
<h3 id="org75a4f92"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-orgf6bf282" class="outline-3">
|
||||
<h3 id="orgf6bf282"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<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="#org2cc0b16">1. Context</a>
|
||||
<li><a href="#orga9c929f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4f1a5e8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb03ea99">1.2. Access functions</a>
|
||||
<li><a href="#orgee85ac4">1.1. Data structure</a></li>
|
||||
<li><a href="#orga709554">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8767599">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org91d4ad1">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org352c119">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org569cece">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0fccf0c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1875af4">1.4. Test</a></li>
|
||||
<li><a href="#org6b38bf8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf3642c3">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cc0b16" class="outline-2">
|
||||
<h2 id="org2cc0b16"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga9c929f" class="outline-2">
|
||||
<h2 id="orga9c929f"><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-org4f1a5e8" class="outline-3">
|
||||
<h3 id="org4f1a5e8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgee85ac4" class="outline-3">
|
||||
<h3 id="orgee85ac4"><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-orgb03ea99" class="outline-3">
|
||||
<h3 id="orgb03ea99"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga709554" class="outline-3">
|
||||
<h3 id="orga709554"><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-org8767599" class="outline-4">
|
||||
<h4 id="org8767599"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org352c119" class="outline-4">
|
||||
<h4 id="org352c119"><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-org91d4ad1" class="outline-4">
|
||||
<h4 id="org91d4ad1"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org569cece" class="outline-4">
|
||||
<h4 id="org569cece"><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-org0fccf0c" class="outline-3">
|
||||
<h3 id="org0fccf0c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6b38bf8" class="outline-3">
|
||||
<h3 id="org6b38bf8"><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-org1875af4" class="outline-3">
|
||||
<h3 id="org1875af4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf3642c3" class="outline-3">
|
||||
<h3 id="orgf3642c3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:08 -->
|
||||
<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="#orgedf86b0">1. Headers</a></li>
|
||||
<li><a href="#org06ec19d">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org77dce1d">1. Headers</a></li>
|
||||
<li><a href="#org1ef3758">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8444df">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org6f82723">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org90da35e">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org5d38e97">2.1.2. API</a></li>
|
||||
<li><a href="#org7f60ad4">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf52f53f">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgdf16410">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org1129199">2.1.2. API</a></li>
|
||||
<li><a href="#orgdbecd21">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org4f8ff47">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org4b6d329">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org8e84748">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29dfb24">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgae7e2af">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgdc4c60f">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9cc1812">2.1.8. Performance</a></li>
|
||||
<li><a href="#org9366cfe">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgf9eef6f">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb37f883">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgd90b145">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1093081">2.1.8. Performance</a></li>
|
||||
<li><a href="#org9851340">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org961b865">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgd992e2d">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org4c40ff3">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org0d3c6ca">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf9ada87">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org5aa9db1">3.1.2. API</a></li>
|
||||
<li><a href="#orgfb846d2">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org43e6fe9">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org9811933">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org72b5309">3.1.2. API</a></li>
|
||||
<li><a href="#org7a61c6e">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org5974654">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org167f6aa">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgba8650d">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e06b4e">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7a3126c">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgfb08ca1">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9b277d5">3.1.8. Performance</a></li>
|
||||
<li><a href="#org23dfc35">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org03969db">3.1.6. C sources</a></li>
|
||||
<li><a href="#org4c8576e">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4a69e8e">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org23bc71d">4. Woodbury 2x2</a>
|
||||
<li><a href="#orgdf97ce0">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org393cf9e">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org728d458">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7c035b3">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org6ebd9dd">4.1.2. API</a></li>
|
||||
<li><a href="#org432cff2">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1ea761b">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org35fe166">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org4ef997b">4.1.2. API</a></li>
|
||||
<li><a href="#org432fa4e">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgea05bf4">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgdefb6a2">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge514c27">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59f017e">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgde44013">4.1.6. C sources</a></li>
|
||||
<li><a href="#org4a58858">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc0c144f">4.1.8. Performance</a></li>
|
||||
<li><a href="#org2be56b5">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgcacd503">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org75734fc">4.1.6. C sources</a></li>
|
||||
<li><a href="#org6533d11">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8e5e895">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgeed9120">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d01ea9">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgeed11a2">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org7faf80b">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orga991df2">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0d230bc">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf5b3eb9">5.1.2. API</a></li>
|
||||
<li><a href="#orgee008df">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orge8431df">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgc989f1d">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgfbbc009">5.1.2. API</a></li>
|
||||
<li><a href="#org075c697">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org1baea77">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org7367d21">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgc3669f4">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e9d370">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd782316">5.1.6. C sources</a></li>
|
||||
<li><a href="#org988ca09">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf4877b1">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgafa3d45">5.1.9. Tests</a></li>
|
||||
<li><a href="#org3971b06">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2964b5b">5.1.6. C sources</a></li>
|
||||
<li><a href="#org3a049c7">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge4bb36c">5.1.8. Performance</a></li>
|
||||
<li><a href="#org817c91c">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e9c94b">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orge10a7e2">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org619c232">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org2ef2894">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5a47d5a">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org0c5cc8c">6.1.2. API</a></li>
|
||||
<li><a href="#org3c00755">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org82c6f8a">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org00e1fda">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org6744615">6.1.2. API</a></li>
|
||||
<li><a href="#orgdff864a">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orga236dfb">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb063cd4">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org4007e6c">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f7cd13">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfd26016">6.1.6. C source</a></li>
|
||||
<li><a href="#org1badaf4">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org395086f">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org2e2fe03">6.1.9. Test</a></li>
|
||||
<li><a href="#org1816315">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge50270c">6.1.6. C source</a></li>
|
||||
<li><a href="#orgdc98000">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgda237a5">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org078fcd3">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a7df2b">7. End of files</a></li>
|
||||
<li><a href="#orgd91c5cf">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedf86b0" class="outline-2">
|
||||
<h2 id="orgedf86b0"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org77dce1d" class="outline-2">
|
||||
<h2 id="org77dce1d"><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-org06ec19d" class="outline-2">
|
||||
<h2 id="org06ec19d"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org1ef3758" class="outline-2">
|
||||
<h2 id="org1ef3758"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc8444df" class="outline-3">
|
||||
<h3 id="orgc8444df"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org6f82723" class="outline-3">
|
||||
<h3 id="org6f82723"><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-org90da35e" class="outline-4">
|
||||
<h4 id="org90da35e"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgdf16410" class="outline-4">
|
||||
<h4 id="orgdf16410"><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-org5d38e97" class="outline-4">
|
||||
<h4 id="org5d38e97"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org1129199" class="outline-4">
|
||||
<h4 id="org1129199"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge8869b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4bd08f4" 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-org7f60ad4" class="outline-4">
|
||||
<h4 id="org7f60ad4"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgdbecd21" class="outline-4">
|
||||
<h4 id="orgdbecd21"><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-orgf52f53f" class="outline-4">
|
||||
<h4 id="orgf52f53f"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org4f8ff47" class="outline-4">
|
||||
<h4 id="org4f8ff47"><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-org4b6d329" class="outline-5">
|
||||
<h5 id="org4b6d329"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org8e84748" class="outline-5">
|
||||
<h5 id="org8e84748"><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-org29dfb24" class="outline-4">
|
||||
<h4 id="org29dfb24"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf9eef6f" class="outline-4">
|
||||
<h4 id="orgf9eef6f"><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-orgae7e2af" class="outline-4">
|
||||
<h4 id="orgae7e2af"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb37f883" class="outline-4">
|
||||
<h4 id="orgb37f883"><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="orga062c4e"><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="org5b7d6dd"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org73bef9e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org8e15a16"><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="orgcb2a4d9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org1a1cb87"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc4c60f" class="outline-4">
|
||||
<h4 id="orgdc4c60f"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgd90b145" class="outline-4">
|
||||
<h4 id="orgd90b145"><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-org9cc1812" class="outline-4">
|
||||
<h4 id="org9cc1812"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org1093081" class="outline-4">
|
||||
<h4 id="org1093081"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9366cfe" class="outline-4">
|
||||
<h4 id="org9366cfe"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org9851340" class="outline-4">
|
||||
<h4 id="org9851340"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org961b865" class="outline-2">
|
||||
<h2 id="org961b865"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgd992e2d" class="outline-2">
|
||||
<h2 id="orgd992e2d"><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-org4c40ff3" class="outline-3">
|
||||
<h3 id="org4c40ff3"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org0d3c6ca" class="outline-3">
|
||||
<h3 id="org0d3c6ca"><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-orgf9ada87" class="outline-4">
|
||||
<h4 id="orgf9ada87"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org9811933" class="outline-4">
|
||||
<h4 id="org9811933"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5aa9db1" class="outline-4">
|
||||
<h4 id="org5aa9db1"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org72b5309" class="outline-4">
|
||||
<h4 id="org72b5309"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org1d23676" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0f0346" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb846d2" class="outline-4">
|
||||
<h4 id="orgfb846d2"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org7a61c6e" class="outline-4">
|
||||
<h4 id="org7a61c6e"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43e6fe9" class="outline-4">
|
||||
<h4 id="org43e6fe9"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org5974654" class="outline-4">
|
||||
<h4 id="org5974654"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org167f6aa" class="outline-5">
|
||||
<h5 id="org167f6aa"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgba8650d" class="outline-5">
|
||||
<h5 id="orgba8650d"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e06b4e" class="outline-4">
|
||||
<h4 id="org7e06b4e"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org23dfc35" class="outline-4">
|
||||
<h4 id="org23dfc35"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a3126c" class="outline-4">
|
||||
<h4 id="org7a3126c"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org03969db" class="outline-4">
|
||||
<h4 id="org03969db"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org6c69b7c"><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="orgea942fa"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgf2138bb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd94477f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org13ad83a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgbfed961"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb08ca1" class="outline-4">
|
||||
<h4 id="orgfb08ca1"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4c8576e" class="outline-4">
|
||||
<h4 id="org4c8576e"><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-org9b277d5" class="outline-4">
|
||||
<h4 id="org9b277d5"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org4a69e8e" class="outline-4">
|
||||
<h4 id="org4a69e8e"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org23bc71d" class="outline-2">
|
||||
<h2 id="org23bc71d"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgdf97ce0" class="outline-2">
|
||||
<h2 id="orgdf97ce0"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org393cf9e" class="outline-3">
|
||||
<h3 id="org393cf9e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org728d458" class="outline-3">
|
||||
<h3 id="org728d458"><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-org7c035b3" class="outline-4">
|
||||
<h4 id="org7c035b3"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org35fe166" class="outline-4">
|
||||
<h4 id="org35fe166"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ebd9dd" class="outline-4">
|
||||
<h4 id="org6ebd9dd"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org4ef997b" class="outline-4">
|
||||
<h4 id="org4ef997b"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org2712469" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org532395b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org432cff2" class="outline-4">
|
||||
<h4 id="org432cff2"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org432fa4e" class="outline-4">
|
||||
<h4 id="org432fa4e"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ea761b" class="outline-4">
|
||||
<h4 id="org1ea761b"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgea05bf4" class="outline-4">
|
||||
<h4 id="orgea05bf4"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdefb6a2" class="outline-5">
|
||||
<h5 id="orgdefb6a2"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orge514c27" class="outline-5">
|
||||
<h5 id="orge514c27"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59f017e" class="outline-4">
|
||||
<h4 id="org59f017e"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgcacd503" class="outline-4">
|
||||
<h4 id="orgcacd503"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde44013" class="outline-4">
|
||||
<h4 id="orgde44013"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org75734fc" class="outline-4">
|
||||
<h4 id="org75734fc"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org5740789"><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="orga0aaa6f"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a58858" class="outline-4">
|
||||
<h4 id="org4a58858"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org6533d11" class="outline-4">
|
||||
<h4 id="org6533d11"><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-orgc0c144f" class="outline-4">
|
||||
<h4 id="orgc0c144f"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org8e5e895" class="outline-4">
|
||||
<h4 id="org8e5e895"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2be56b5" class="outline-4">
|
||||
<h4 id="org2be56b5"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgeed9120" class="outline-4">
|
||||
<h4 id="orgeed9120"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7d01ea9" class="outline-2">
|
||||
<h2 id="org7d01ea9"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgeed11a2" class="outline-2">
|
||||
<h2 id="orgeed11a2"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org7faf80b" class="outline-3">
|
||||
<h3 id="org7faf80b"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orga991df2" class="outline-3">
|
||||
<h3 id="orga991df2"><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-org0d230bc" class="outline-4">
|
||||
<h4 id="org0d230bc"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgc989f1d" class="outline-4">
|
||||
<h4 id="orgc989f1d"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5b3eb9" class="outline-4">
|
||||
<h4 id="orgf5b3eb9"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgfbbc009" class="outline-4">
|
||||
<h4 id="orgfbbc009"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org82a2801" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf5c691d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee008df" class="outline-4">
|
||||
<h4 id="orgee008df"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org075c697" class="outline-4">
|
||||
<h4 id="org075c697"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8431df" class="outline-4">
|
||||
<h4 id="orge8431df"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1baea77" class="outline-4">
|
||||
<h4 id="org1baea77"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7367d21" class="outline-5">
|
||||
<h5 id="org7367d21"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgc3669f4" class="outline-5">
|
||||
<h5 id="orgc3669f4"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e9d370" class="outline-4">
|
||||
<h4 id="org2e9d370"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org3971b06" class="outline-4">
|
||||
<h4 id="org3971b06"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd782316" class="outline-4">
|
||||
<h4 id="orgd782316"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org2964b5b" class="outline-4">
|
||||
<h4 id="org2964b5b"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgb938578"><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="org5ca020e"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org988ca09" class="outline-4">
|
||||
<h4 id="org988ca09"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org3a049c7" class="outline-4">
|
||||
<h4 id="org3a049c7"><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-orgf4877b1" class="outline-4">
|
||||
<h4 id="orgf4877b1"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orge4bb36c" class="outline-4">
|
||||
<h4 id="orge4bb36c"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafa3d45" class="outline-4">
|
||||
<h4 id="orgafa3d45"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org817c91c" class="outline-4">
|
||||
<h4 id="org817c91c"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4e9c94b" class="outline-2">
|
||||
<h2 id="org4e9c94b"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orge10a7e2" class="outline-2">
|
||||
<h2 id="orge10a7e2"><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-org619c232" class="outline-3">
|
||||
<h3 id="org619c232"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org2ef2894" class="outline-3">
|
||||
<h3 id="org2ef2894"><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-org5a47d5a" class="outline-4">
|
||||
<h4 id="org5a47d5a"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org00e1fda" class="outline-4">
|
||||
<h4 id="org00e1fda"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c5cc8c" class="outline-4">
|
||||
<h4 id="org0c5cc8c"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org6744615" class="outline-4">
|
||||
<h4 id="org6744615"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org7df088c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgacfedaa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c00755" class="outline-4">
|
||||
<h4 id="org3c00755"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgdff864a" class="outline-4">
|
||||
<h4 id="orgdff864a"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82c6f8a" class="outline-4">
|
||||
<h4 id="org82c6f8a"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga236dfb" class="outline-4">
|
||||
<h4 id="orga236dfb"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb063cd4" class="outline-5">
|
||||
<h5 id="orgb063cd4"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org4007e6c" class="outline-5">
|
||||
<h5 id="org4007e6c"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f7cd13" class="outline-4">
|
||||
<h4 id="org1f7cd13"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org1816315" class="outline-4">
|
||||
<h4 id="org1816315"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd26016" class="outline-4">
|
||||
<h4 id="orgfd26016"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orge50270c" class="outline-4">
|
||||
<h4 id="orge50270c"><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="org0807035"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgee44fb5"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1badaf4" class="outline-4">
|
||||
<h4 id="org1badaf4"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgdc98000" class="outline-4">
|
||||
<h4 id="orgdc98000"><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-org395086f" class="outline-4">
|
||||
<h4 id="org395086f"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgda237a5" class="outline-4">
|
||||
<h4 id="orgda237a5"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e2fe03" class="outline-4">
|
||||
<h4 id="org2e2fe03"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org078fcd3" class="outline-4">
|
||||
<h4 id="org078fcd3"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org5a7df2b" class="outline-2">
|
||||
<h2 id="org5a7df2b"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgd91c5cf" class="outline-2">
|
||||
<h2 id="orgd91c5cf"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:08</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:08 -->
|
||||
<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="#org0b837f4">1. CHBrClF</a>
|
||||
<li><a href="#org9559d43">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org3d31b75">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org117d731">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgda7831f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9d73574">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org1f03158">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org906fee3">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org99736e0">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org991330e">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdc5b392">2. N2</a>
|
||||
<li><a href="#org4ab38a0">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org02fcfbd">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb4115c7">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org991975f">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orga64c01f">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org2183b7c">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5f8a002">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b837f4" class="outline-2">
|
||||
<h2 id="org0b837f4"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org9559d43" class="outline-2">
|
||||
<h2 id="org9559d43"><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-org3d31b75" class="outline-3">
|
||||
<h3 id="org3d31b75"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org1f03158" class="outline-3">
|
||||
<h3 id="org1f03158"><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-org117d731" class="outline-3">
|
||||
<h3 id="org117d731"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org906fee3" class="outline-3">
|
||||
<h3 id="org906fee3"><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-orgda7831f" class="outline-3">
|
||||
<h3 id="orgda7831f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org99736e0" class="outline-3">
|
||||
<h3 id="org99736e0"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d73574" class="outline-3">
|
||||
<h3 id="org9d73574"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org991330e" class="outline-3">
|
||||
<h3 id="org991330e"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc5b392" class="outline-2">
|
||||
<h2 id="orgdc5b392"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org4ab38a0" class="outline-2">
|
||||
<h2 id="org4ab38a0"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02fcfbd" class="outline-3">
|
||||
<h3 id="org02fcfbd"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orga64c01f" class="outline-3">
|
||||
<h3 id="orga64c01f"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4115c7" class="outline-3">
|
||||
<h3 id="orgb4115c7"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org2183b7c" class="outline-3">
|
||||
<h3 id="org2183b7c"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org991975f" class="outline-3">
|
||||
<h3 id="org991975f"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org5f8a002" class="outline-3">
|
||||
<h3 id="org5f8a002"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:08</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:07 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3cee341">1. Local functions</a>
|
||||
<li><a href="#org165ddd7">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org93aba67">1.1. Open file</a></li>
|
||||
<li><a href="#orgfd97105">1.2. Electron</a></li>
|
||||
<li><a href="#org8212573">1.3. Nucleus</a>
|
||||
<li><a href="#orgf844063">1.1. Open file</a></li>
|
||||
<li><a href="#orgfb0d56e">1.2. Electron</a></li>
|
||||
<li><a href="#org11ca494">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orga5d5cd8">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgebdd306">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgd5060d3">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgbb93ba6">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgf8122bd">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org42ec41c">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc1649a2">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgbb64843">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org09740fc">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgddb11a3">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7c24d90">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgdecc5cf">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge3421ea">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org08e590f">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgb1438f9">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org6366b93">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org0c7fcc4">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5ed3215">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org29b4c71">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org2ef8f4f">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgf69b589">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org6b4e536">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgd2cbea9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgb0f9639">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org6de7e8c">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9b40556">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org5ff8d56">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org52d183f">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org7968495">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org3411f4a">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org1b0a7b8">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgfa7bccd">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org83f9acd">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org97be17d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0cf02f6">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga8daa29">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3075c1">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge1cc9fe">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org02146fe">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgc8722a6">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org8eb7913">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org222b0e2">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c83c79">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orged8d33f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgafed1aa">2. Read everything</a></li>
|
||||
<li><a href="#org9a7900d">3. Test</a>
|
||||
<li><a href="#org0e97c95">2. Read everything</a></li>
|
||||
<li><a href="#org8aee13d">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgf70fe1a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org052d6e8">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgc0d01d6">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org01b68c2">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgeff76b6">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgcc21bd5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgafd1c89">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org07f1d54">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-org3cee341" class="outline-2">
|
||||
<h2 id="org3cee341"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org165ddd7" class="outline-2">
|
||||
<h2 id="org165ddd7"><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-org93aba67" class="outline-3">
|
||||
<h3 id="org93aba67"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgf844063" class="outline-3">
|
||||
<h3 id="orgf844063"><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-orgfd97105" class="outline-3">
|
||||
<h3 id="orgfd97105"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgfb0d56e" class="outline-3">
|
||||
<h3 id="orgfb0d56e"><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-org8212573" class="outline-3">
|
||||
<h3 id="org8212573"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org11ca494" class="outline-3">
|
||||
<h3 id="org11ca494"><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-orga5d5cd8" class="outline-4">
|
||||
<h4 id="orga5d5cd8"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgbb93ba6" class="outline-4">
|
||||
<h4 id="orgbb93ba6"><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-orgebdd306" class="outline-4">
|
||||
<h4 id="orgebdd306"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgf8122bd" class="outline-4">
|
||||
<h4 id="orgf8122bd"><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-orgd5060d3" class="outline-4">
|
||||
<h4 id="orgd5060d3"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org42ec41c" class="outline-4">
|
||||
<h4 id="org42ec41c"><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-orgc1649a2" class="outline-3">
|
||||
<h3 id="orgc1649a2"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgbb64843" class="outline-3">
|
||||
<h3 id="orgbb64843"><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-org09740fc" class="outline-4">
|
||||
<h4 id="org09740fc"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgd2cbea9" class="outline-4">
|
||||
<h4 id="orgd2cbea9"><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-orgddb11a3" class="outline-4">
|
||||
<h4 id="orgddb11a3"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgb0f9639" class="outline-4">
|
||||
<h4 id="orgb0f9639"><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-org7c24d90" class="outline-4">
|
||||
<h4 id="org7c24d90"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org6de7e8c" class="outline-4">
|
||||
<h4 id="org6de7e8c"><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-orgdecc5cf" class="outline-4">
|
||||
<h4 id="orgdecc5cf"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org9b40556" class="outline-4">
|
||||
<h4 id="org9b40556"><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-orge3421ea" class="outline-4">
|
||||
<h4 id="orge3421ea"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org5ff8d56" class="outline-4">
|
||||
<h4 id="org5ff8d56"><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-org08e590f" class="outline-4">
|
||||
<h4 id="org08e590f"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org52d183f" class="outline-4">
|
||||
<h4 id="org52d183f"><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-orgb1438f9" class="outline-4">
|
||||
<h4 id="orgb1438f9"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org7968495" class="outline-4">
|
||||
<h4 id="org7968495"><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-org6366b93" class="outline-4">
|
||||
<h4 id="org6366b93"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org3411f4a" class="outline-4">
|
||||
<h4 id="org3411f4a"><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-org0c7fcc4" class="outline-4">
|
||||
<h4 id="org0c7fcc4"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org1b0a7b8" class="outline-4">
|
||||
<h4 id="org1b0a7b8"><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-org5ed3215" class="outline-4">
|
||||
<h4 id="org5ed3215"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgfa7bccd" class="outline-4">
|
||||
<h4 id="orgfa7bccd"><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-org29b4c71" class="outline-4">
|
||||
<h4 id="org29b4c71"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org83f9acd" class="outline-4">
|
||||
<h4 id="org83f9acd"><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-org2ef8f4f" class="outline-4">
|
||||
<h4 id="org2ef8f4f"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org97be17d" class="outline-4">
|
||||
<h4 id="org97be17d"><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-orgf69b589" class="outline-4">
|
||||
<h4 id="orgf69b589"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org0cf02f6" class="outline-4">
|
||||
<h4 id="org0cf02f6"><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-org6b4e536" class="outline-4">
|
||||
<h4 id="org6b4e536"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orga8daa29" class="outline-4">
|
||||
<h4 id="orga8daa29"><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-orga3075c1" class="outline-3">
|
||||
<h3 id="orga3075c1"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge1cc9fe" class="outline-3">
|
||||
<h3 id="orge1cc9fe"><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-org02146fe" class="outline-4">
|
||||
<h4 id="org02146fe"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org8eb7913" class="outline-4">
|
||||
<h4 id="org8eb7913"><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-orgc8722a6" class="outline-4">
|
||||
<h4 id="orgc8722a6"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org222b0e2" class="outline-4">
|
||||
<h4 id="org222b0e2"><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-org1c83c79" class="outline-3">
|
||||
<h3 id="org1c83c79"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orged8d33f" class="outline-3">
|
||||
<h3 id="orged8d33f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgafed1aa" class="outline-2">
|
||||
<h2 id="orgafed1aa"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org0e97c95" class="outline-2">
|
||||
<h2 id="org0e97c95"><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-org9a7900d" class="outline-2">
|
||||
<h2 id="org9a7900d"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org8aee13d" class="outline-2">
|
||||
<h2 id="org8aee13d"><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-orgf70fe1a" class="outline-4">
|
||||
<h4 id="orgf70fe1a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgeff76b6" class="outline-4">
|
||||
<h4 id="orgeff76b6"><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-org052d6e8" class="outline-4">
|
||||
<h4 id="org052d6e8"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgcc21bd5" class="outline-4">
|
||||
<h4 id="orgcc21bd5"><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-orgc0d01d6" class="outline-4">
|
||||
<h4 id="orgc0d01d6"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgafd1c89" class="outline-4">
|
||||
<h4 id="orgafd1c89"><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-org01b68c2" class="outline-4">
|
||||
<h4 id="org01b68c2"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org07f1d54" class="outline-4">
|
||||
<h4 id="org07f1d54"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<!-- 2024-02-23 Fri 11:08 -->
|
||||
<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="#org444f6a8">1. Verificarlo probes</a>
|
||||
<li><a href="#org8b9860e">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0ae93c">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga58a0b6">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org6dffc73">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc240f41">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgf416221">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org24bbd5f">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org5ca48ef">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org9fb7330">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org16206ce">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org8d115f0">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="#org93099de">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgc82a9c3">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org444f6a8" class="outline-2">
|
||||
<h2 id="org444f6a8"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org8b9860e" class="outline-2">
|
||||
<h2 id="org8b9860e"><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-orgd0ae93c" class="outline-3">
|
||||
<h3 id="orgd0ae93c"><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-org24bbd5f" class="outline-3">
|
||||
<h3 id="org24bbd5f"><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-orga58a0b6" class="outline-3">
|
||||
<h3 id="orga58a0b6"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org5ca48ef" class="outline-3">
|
||||
<h3 id="org5ca48ef"><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-org6dffc73" class="outline-3">
|
||||
<h3 id="org6dffc73"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org9fb7330" class="outline-3">
|
||||
<h3 id="org9fb7330"><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-orgc240f41" class="outline-3">
|
||||
<h3 id="orgc240f41"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org16206ce" class="outline-3">
|
||||
<h3 id="org16206ce"><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-orgf416221" class="outline-3">
|
||||
<h3 id="orgf416221"><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-org8d115f0" class="outline-3">
|
||||
<h3 id="org8d115f0"><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-org93099de" class="outline-2">
|
||||
<h2 id="org93099de"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgc82a9c3" class="outline-2">
|
||||
<h2 id="orgc82a9c3"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 11:08</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