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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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<!-- 2022-12-09 Fri 10:20 -->
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<!-- 2022-12-20 Tue 10:36 -->
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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: 2022-12-09 Fri 10:20</p>
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||||
<p class="date">Created: 2022-12-20 Tue 10:36</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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<!-- 2022-12-09 Fri 10:20 -->
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<!-- 2022-12-20 Tue 10:36 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
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||||
<li><a href="#orgfc262f2">1. Installing QMCkl</a>
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||||
<li><a href="#orgbfe97cf">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4123c2">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org152a659">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgb3d609b">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orga1b7bf6">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="#orgb55a318">2. Using QMCkl</a></li>
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||||
<li><a href="#org1236d2f">3. Developing in QMCkl</a>
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||||
<li><a href="#orgb8034ff">2. Using QMCkl</a></li>
|
||||
<li><a href="#org33f086b">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgaac1331">3.1. Literate programming</a></li>
|
||||
<li><a href="#org49e13af">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgd6794c9">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org5104a87">3.4. Coding rules</a></li>
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||||
<li><a href="#orgc5fdeb7">3.5. Design of the library</a></li>
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||||
<li><a href="#orgc4cb243">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgafc4f60">3.7. Application programming interface</a></li>
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<li><a href="#orgdc63668">3.8. Global state</a></li>
|
||||
<li><a href="#org0aff944">3.9. Headers</a></li>
|
||||
<li><a href="#org0488cb3">3.10. Low-level functions</a></li>
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||||
<li><a href="#org8270b24">3.11. High-level functions</a></li>
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||||
<li><a href="#org45b3338">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org318c403">3.13. Algorithms</a></li>
|
||||
<li><a href="#org2c0ebc5">3.1. Literate programming</a></li>
|
||||
<li><a href="#org452458d">3.2. Source code editing</a></li>
|
||||
<li><a href="#org925c718">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org3ea966d">3.4. Coding rules</a></li>
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||||
<li><a href="#org9bc122b">3.5. Design of the library</a></li>
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||||
<li><a href="#orge089b46">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org6009bdd">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org996af01">3.8. Global state</a></li>
|
||||
<li><a href="#org9c8258e">3.9. Headers</a></li>
|
||||
<li><a href="#org71c4e03">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orge00f21f">3.11. High-level functions</a></li>
|
||||
<li><a href="#org3cb1d2e">3.12. Numerical precision</a></li>
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<li><a href="#org194e01c">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-orgfc262f2" class="outline-2">
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||||
<h2 id="orgfc262f2"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgbfe97cf" class="outline-2">
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||||
<h2 id="orgbfe97cf"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-orgb4123c2" class="outline-3">
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||||
<h3 id="orgb4123c2"><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-orgb3d609b" class="outline-3">
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<h3 id="orgb3d609b"><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-org152a659" class="outline-3">
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<h3 id="org152a659"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orga1b7bf6" class="outline-3">
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||||
<h3 id="orga1b7bf6"><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-orgb55a318" class="outline-2">
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<h2 id="orgb55a318"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgb8034ff" class="outline-2">
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<h2 id="orgb8034ff"><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-org1236d2f" class="outline-2">
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<h2 id="org1236d2f"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org33f086b" class="outline-2">
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<h2 id="org33f086b"><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-orgaac1331" class="outline-3">
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<h3 id="orgaac1331"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org2c0ebc5" class="outline-3">
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||||
<h3 id="org2c0ebc5"><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-org49e13af" class="outline-3">
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<h3 id="org49e13af"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org452458d" class="outline-3">
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||||
<h3 id="org452458d"><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-orgd6794c9" class="outline-3">
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||||
<h3 id="orgd6794c9"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org925c718" class="outline-3">
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<h3 id="org925c718"><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-org5104a87" class="outline-3">
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||||
<h3 id="org5104a87"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org3ea966d" class="outline-3">
|
||||
<h3 id="org3ea966d"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<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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||||
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||||
<div id="outline-container-orgc5fdeb7" class="outline-3">
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||||
<h3 id="orgc5fdeb7"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org9bc122b" class="outline-3">
|
||||
<h3 id="org9bc122b"><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-orgc4cb243" class="outline-3">
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||||
<h3 id="orgc4cb243"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orge089b46" class="outline-3">
|
||||
<h3 id="orge089b46"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgafc4f60" class="outline-3">
|
||||
<h3 id="orgafc4f60"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org6009bdd" class="outline-3">
|
||||
<h3 id="org6009bdd"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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||||
</div>
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</div>
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<div id="outline-container-orgdc63668" class="outline-3">
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||||
<h3 id="orgdc63668"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org996af01" class="outline-3">
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||||
<h3 id="org996af01"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgeb90aa7">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgdda50d3">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org0aff944" class="outline-3">
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||||
<h3 id="org0aff944"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org9c8258e" class="outline-3">
|
||||
<h3 id="org9c8258e"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0488cb3" class="outline-3">
|
||||
<h3 id="org0488cb3"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org71c4e03" class="outline-3">
|
||||
<h3 id="org71c4e03"><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="#orgeb90aa7"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgdda50d3"><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-org8270b24" class="outline-3">
|
||||
<h3 id="org8270b24"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orge00f21f" class="outline-3">
|
||||
<h3 id="orge00f21f"><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-org45b3338" class="outline-3">
|
||||
<h3 id="org45b3338"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org3cb1d2e" class="outline-3">
|
||||
<h3 id="org3cb1d2e"><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="#orgeb90aa7"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgdda50d3"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org318c403" class="outline-3">
|
||||
<h3 id="org318c403"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org194e01c" class="outline-3">
|
||||
<h3 id="org194e01c"><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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:36</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
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>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd0653e3">1. Introduction</a></li>
|
||||
<li><a href="#org2bcc18c">2. Context</a>
|
||||
<li><a href="#orgdc4688c">1. Introduction</a></li>
|
||||
<li><a href="#orgb90073f">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga69ac90">2.1. Constant data</a>
|
||||
<li><a href="#org7fada6b">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org148ddb8">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgecc2fbb">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgae278b3">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd1d0044">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org81e7ae7">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org32993b7">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb903da9">2.1.2. Access functions</a>
|
||||
<li><a href="#org8acafe4">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org842c171">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org7866354">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgcd9da7c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1e1da79">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebed363">2.2. Computed data</a>
|
||||
<li><a href="#org78a8ec6">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd395734">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org7a4aa5c">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org571dbf1">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org9bfc93c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd0a9051">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org0b94bc0">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org538c280">3. Radial part</a>
|
||||
<li><a href="#org8a6a23b">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgecee871">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org5f989e6">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org732466b">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgb1aada0">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org3d17eb2">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org02f02db">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb3b13c9">4. Polynomial part</a>
|
||||
<li><a href="#orge535fa5">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org85ce158">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge6d0b2d">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org31a3320">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org4b93f01">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org542e03b">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org21b2969">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org28556ee">5.1. Values only</a>
|
||||
<li><a href="#org165c05c">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org5e91fdb">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org00d5bea">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org716622c">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org8006839">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org8180c6c">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org9882d34">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4036dda">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org439b620">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org25a4367">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgded8fee">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orge30a3ae">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgb0d26da">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgcf1e2bd">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4fbeffc">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0653e3" class="outline-2">
|
||||
<h2 id="orgd0653e3"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgdc4688c" class="outline-2">
|
||||
<h2 id="orgdc4688c"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bcc18c" class="outline-2">
|
||||
<h2 id="org2bcc18c"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgb90073f" class="outline-2">
|
||||
<h2 id="orgb90073f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga69ac90" class="outline-3">
|
||||
<h3 id="orga69ac90"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org7fada6b" class="outline-3">
|
||||
<h3 id="org7fada6b"><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="orgfda6925" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ce0e0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -649,7 +649,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orge08da73"><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="orgc90c0ca"><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>,
|
||||
@ -686,7 +686,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org38db3be"><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="orgdda2efe"><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>);
|
||||
|
||||
@ -724,17 +724,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org148ddb8" class="outline-4">
|
||||
<h4 id="org148ddb8"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgecc2fbb" class="outline-4">
|
||||
<h4 id="orgecc2fbb"><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="#org2bcc18c">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb90073f">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae278b3" class="outline-5">
|
||||
<h5 id="orgae278b3"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org81e7ae7" class="outline-5">
|
||||
<h5 id="org81e7ae7"><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
|
||||
@ -858,8 +858,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1d0044" class="outline-5">
|
||||
<h5 id="orgd1d0044"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org32993b7" class="outline-5">
|
||||
<h5 id="org32993b7"><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>
|
||||
@ -1042,17 +1042,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb903da9" class="outline-4">
|
||||
<h4 id="orgb903da9"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org8acafe4" class="outline-4">
|
||||
<h4 id="org8acafe4"><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="#org2bcc18c">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb90073f">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org842c171" class="outline-5">
|
||||
<h5 id="org842c171"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgcd9da7c" class="outline-5">
|
||||
<h5 id="orgcd9da7c"><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>
|
||||
@ -1174,8 +1174,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7866354" class="outline-5">
|
||||
<h5 id="org7866354"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org1e1da79" class="outline-5">
|
||||
<h5 id="org1e1da79"><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>
|
||||
@ -1359,8 +1359,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebed363" class="outline-3">
|
||||
<h3 id="orgebed363"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org78a8ec6" class="outline-3">
|
||||
<h3 id="org78a8ec6"><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:
|
||||
@ -1435,8 +1435,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd395734" class="outline-4">
|
||||
<h4 id="orgd395734"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org9bfc93c" class="outline-4">
|
||||
<h4 id="org9bfc93c"><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
|
||||
@ -1450,8 +1450,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a4aa5c" class="outline-4">
|
||||
<h4 id="org7a4aa5c"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgd0a9051" class="outline-4">
|
||||
<h4 id="orgd0a9051"><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:
|
||||
@ -1481,8 +1481,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org571dbf1" class="outline-4">
|
||||
<h4 id="org571dbf1"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org0b94bc0" class="outline-4">
|
||||
<h4 id="org0b94bc0"><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>
|
||||
@ -1495,7 +1495,7 @@ 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="#org5f989e6">3.2</a>.
|
||||
See section <a href="#org3d17eb2">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1508,7 +1508,7 @@ See section <a href="#org5f989e6">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org732466b">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org02f02db">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1522,7 +1522,7 @@ evaluated at the current coordinates. See section <a href="#org732466b">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="#org542e03b">5</a>.
|
||||
See section <a href="#org21b2969">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1547,7 +1547,7 @@ 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="#org542e03b">5</a>.
|
||||
the current coordinates. See section <a href="#org21b2969">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1566,12 +1566,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org538c280" class="outline-2">
|
||||
<h2 id="org538c280"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org8a6a23b" class="outline-2">
|
||||
<h2 id="org8a6a23b"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgecee871" class="outline-3">
|
||||
<h3 id="orgecee871"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgb1aada0" class="outline-3">
|
||||
<h3 id="orgb1aada0"><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
|
||||
@ -1742,10 +1742,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f989e6" class="outline-3">
|
||||
<h3 id="org5f989e6"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org3d17eb2" class="outline-3">
|
||||
<h3 id="org3d17eb2"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org5c85bad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50ced3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1904,10 +1904,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org732466b" class="outline-3">
|
||||
<h3 id="org732466b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org02f02db" class="outline-3">
|
||||
<h3 id="org02f02db"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org8efaab8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org17c33a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2159,8 +2159,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3b13c9" class="outline-2">
|
||||
<h2 id="orgb3b13c9"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orge535fa5" class="outline-2">
|
||||
<h2 id="orge535fa5"><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
|
||||
@ -2180,8 +2180,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85ce158" class="outline-3">
|
||||
<h3 id="org85ce158"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org31a3320" class="outline-3">
|
||||
<h3 id="org31a3320"><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>
|
||||
@ -2193,7 +2193,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org6cc947d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org18e6092" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2331,8 +2331,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6d0b2d" class="outline-3">
|
||||
<h3 id="orge6d0b2d"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org4b93f01" class="outline-3">
|
||||
<h3 id="org4b93f01"><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 \(\mathbf{R}_i\)
|
||||
@ -2377,7 +2377,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org99d2507" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org134acb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3156,18 +3156,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org542e03b" class="outline-2">
|
||||
<h2 id="org542e03b"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org21b2969" class="outline-2">
|
||||
<h2 id="org21b2969"><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-org28556ee" class="outline-3">
|
||||
<h3 id="org28556ee"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org165c05c" class="outline-3">
|
||||
<h3 id="org165c05c"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org5e91fdb" class="outline-4">
|
||||
<h4 id="org5e91fdb"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org8006839" class="outline-4">
|
||||
<h4 id="org8006839"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org4501b35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2567274" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3403,10 +3403,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00d5bea" class="outline-4">
|
||||
<h4 id="org00d5bea"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org8180c6c" class="outline-4">
|
||||
<h4 id="org8180c6c"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org60858f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga8cf663" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3564,8 +3564,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org716622c" class="outline-4">
|
||||
<h4 id="org716622c"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org9882d34" class="outline-4">
|
||||
<h4 id="org9882d34"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3614,14 +3614,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4036dda" class="outline-3">
|
||||
<h3 id="org4036dda"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org439b620" class="outline-3">
|
||||
<h3 id="org439b620"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org25a4367" class="outline-4">
|
||||
<h4 id="org25a4367"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgb0d26da" class="outline-4">
|
||||
<h4 id="orgb0d26da"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org95027b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf31f606" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3886,10 +3886,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgded8fee" class="outline-4">
|
||||
<h4 id="orgded8fee"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgcf1e2bd" class="outline-4">
|
||||
<h4 id="orgcf1e2bd"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgbb1aaa9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9eeb4d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4048,8 +4048,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge30a3ae" class="outline-4">
|
||||
<h4 id="orge30a3ae"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org4fbeffc" class="outline-4">
|
||||
<h4 id="org4fbeffc"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4101,7 +4101,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
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>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<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>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7ef1053">-</a></li>
|
||||
<li><a href="#org169fb8d">1. Data types</a>
|
||||
<li><a href="#orgef3f16a">-</a></li>
|
||||
<li><a href="#org2bd0921">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgef5b5b4">1.1. Vector</a></li>
|
||||
<li><a href="#org4e8b138">1.2. Matrix</a></li>
|
||||
<li><a href="#org202ae90">1.3. Tensor</a></li>
|
||||
<li><a href="#orge40c33f">1.4. Reshaping</a>
|
||||
<li><a href="#orgbdd06f0">1.1. Vector</a></li>
|
||||
<li><a href="#org7345738">1.2. Matrix</a></li>
|
||||
<li><a href="#org082fa7e">1.3. Tensor</a></li>
|
||||
<li><a href="#org0434212">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org8c0b784">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org225a610">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org8c11d65">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org28cecba">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org82664e1">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orge1eed87">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgb43a40e">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org4de79d3">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org84bfe3a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5046c5e">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgd51d247">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org466d5d2">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d81ab2">1.5. Access macros</a></li>
|
||||
<li><a href="#orgab19e3e">1.6. Set all elements</a>
|
||||
<li><a href="#org70d61aa">1.5. Access macros</a></li>
|
||||
<li><a href="#org8b7a8f0">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org35f4436">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6d2b548">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org17daab0">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org72a1e9e">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6a6c732">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org3196abe">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd39d855">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org79e7a3a">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf8bb1b">2. Matrix operations</a>
|
||||
<li><a href="#orge9af0db">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org8fd5a32">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org797748e">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgcd8fc57">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgea105f4">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgfb24f5f">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org9e7ac9a">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org82b86d0">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgc8d4151">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org0920a7b">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc0d2ab2">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org85a79a6">2.5.1. C interface</a></li>
|
||||
<li><a href="#org1be4f70">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org704c02a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org1188297">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ef1053" class="outline-2">
|
||||
<h2 id="org7ef1053">-</h2>
|
||||
<div class="outline-text-2" id="text-org7ef1053">
|
||||
<div id="outline-container-orgef3f16a" class="outline-2">
|
||||
<h2 id="orgef3f16a">-</h2>
|
||||
<div class="outline-text-2" id="text-orgef3f16a">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -407,12 +407,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org169fb8d" class="outline-2">
|
||||
<h2 id="org169fb8d"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org2bd0921" class="outline-2">
|
||||
<h2 id="org2bd0921"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgef5b5b4" class="outline-3">
|
||||
<h3 id="orgef5b5b4"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgbdd06f0" class="outline-3">
|
||||
<h3 id="orgbdd06f0"><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">
|
||||
|
||||
@ -466,8 +466,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e8b138" class="outline-3">
|
||||
<h3 id="org4e8b138"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org7345738" class="outline-3">
|
||||
<h3 id="org7345738"><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">
|
||||
|
||||
@ -527,8 +527,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org202ae90" class="outline-3">
|
||||
<h3 id="org202ae90"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org082fa7e" class="outline-3">
|
||||
<h3 id="org082fa7e"><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">
|
||||
|
||||
@ -595,16 +595,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge40c33f" class="outline-3">
|
||||
<h3 id="orge40c33f"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org0434212" class="outline-3">
|
||||
<h3 id="org0434212"><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-org8c0b784" class="outline-4">
|
||||
<h4 id="org8c0b784"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgb43a40e" class="outline-4">
|
||||
<h4 id="orgb43a40e"><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>
|
||||
@ -620,8 +620,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org225a610" class="outline-4">
|
||||
<h4 id="org225a610"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org4de79d3" class="outline-4">
|
||||
<h4 id="org4de79d3"><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>
|
||||
@ -637,8 +637,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c11d65" class="outline-4">
|
||||
<h4 id="org8c11d65"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org84bfe3a" class="outline-4">
|
||||
<h4 id="org84bfe3a"><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>
|
||||
@ -652,8 +652,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28cecba" class="outline-4">
|
||||
<h4 id="org28cecba"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org5046c5e" class="outline-4">
|
||||
<h4 id="org5046c5e"><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>
|
||||
@ -669,8 +669,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82664e1" class="outline-4">
|
||||
<h4 id="org82664e1"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgd51d247" class="outline-4">
|
||||
<h4 id="orgd51d247"><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>
|
||||
@ -684,8 +684,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1eed87" class="outline-4">
|
||||
<h4 id="orge1eed87"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org466d5d2" class="outline-4">
|
||||
<h4 id="org466d5d2"><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>
|
||||
@ -702,8 +702,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d81ab2" class="outline-3">
|
||||
<h3 id="org6d81ab2"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org70d61aa" class="outline-3">
|
||||
<h3 id="org70d61aa"><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
|
||||
@ -727,12 +727,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab19e3e" class="outline-3">
|
||||
<h3 id="orgab19e3e"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org8b7a8f0" class="outline-3">
|
||||
<h3 id="org8b7a8f0"><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-org35f4436" class="outline-4">
|
||||
<h4 id="org35f4436"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org72a1e9e" class="outline-4">
|
||||
<h4 id="org72a1e9e"><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>
|
||||
@ -742,8 +742,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d2b548" class="outline-4">
|
||||
<h4 id="org6d2b548"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org6a6c732" class="outline-4">
|
||||
<h4 id="org6a6c732"><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>
|
||||
@ -753,8 +753,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17daab0" class="outline-4">
|
||||
<h4 id="org17daab0"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org3196abe" class="outline-4">
|
||||
<h4 id="org3196abe"><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>
|
||||
@ -765,8 +765,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd39d855" class="outline-3">
|
||||
<h3 id="orgd39d855"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org79e7a3a" class="outline-3">
|
||||
<h3 id="org79e7a3a"><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>
|
||||
@ -849,12 +849,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf8bb1b" class="outline-2">
|
||||
<h2 id="orgaf8bb1b"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orge9af0db" class="outline-2">
|
||||
<h2 id="orge9af0db"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8fd5a32" class="outline-3">
|
||||
<h3 id="org8fd5a32"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org9e7ac9a" class="outline-3">
|
||||
<h3 id="org9e7ac9a"><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:
|
||||
@ -866,7 +866,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org5b8d8be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbfc9322" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1025,8 +1025,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org797748e" class="outline-3">
|
||||
<h3 id="org797748e"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org82b86d0" class="outline-3">
|
||||
<h3 id="org82b86d0"><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>
|
||||
@ -1035,7 +1035,7 @@ 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="org3fe45e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e1d5da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1221,8 +1221,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd8fc57" class="outline-3">
|
||||
<h3 id="orgcd8fc57"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgc8d4151" class="outline-3">
|
||||
<h3 id="orgc8d4151"><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:
|
||||
@ -1234,7 +1234,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc1d4f85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf2cd84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea105f4" class="outline-3">
|
||||
<h3 id="orgea105f4"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org0920a7b" class="outline-3">
|
||||
<h3 id="org0920a7b"><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
|
||||
@ -1347,7 +1347,7 @@ 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="orgf9888ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf80845c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1543,8 +1543,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb24f5f" class="outline-3">
|
||||
<h3 id="orgfb24f5f"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgc0d2ab2" class="outline-3">
|
||||
<h3 id="orgc0d2ab2"><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>
|
||||
@ -1554,7 +1554,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org7293bfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b2dd16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1676,13 +1676,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85a79a6" class="outline-4">
|
||||
<h4 id="org85a79a6"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org1be4f70" class="outline-4">
|
||||
<h4 id="org1be4f70"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org704c02a" class="outline-3">
|
||||
<h3 id="org704c02a"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org1188297" class="outline-3">
|
||||
<h3 id="org1188297"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1745,7 +1745,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:36</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>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2e598ee">1. Context handling</a>
|
||||
<li><a href="#org854a319">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orge88f86f">1.1. Data structure</a></li>
|
||||
<li><a href="#org9356d94">1.2. Creation</a></li>
|
||||
<li><a href="#org40ab24f">1.3. Locking</a></li>
|
||||
<li><a href="#org34a5e9e">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org46a4aa6">1.5. Destroy</a></li>
|
||||
<li><a href="#org42ce2a6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd4b37d5">1.2. Creation</a></li>
|
||||
<li><a href="#org4136c9c">1.3. Locking</a></li>
|
||||
<li><a href="#org719e43d">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org8256e2c">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e598ee" class="outline-2">
|
||||
<h2 id="org2e598ee"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org854a319" class="outline-2">
|
||||
<h2 id="org854a319"><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="org05ccec9"><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="org6d75d61"><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-orge88f86f" class="outline-3">
|
||||
<h3 id="orge88f86f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org42ce2a6" class="outline-3">
|
||||
<h3 id="org42ce2a6"><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="#org9356d94"><code>qmckl_context_create</code></a> <a href="#org46a4aa6"><code>qmckl_context_destroy</code></a> and <a href="#org34a5e9e"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgd4b37d5"><code>qmckl_context_create</code></a> <a href="#org8256e2c"><code>qmckl_context_destroy</code></a> and <a href="#org719e43d"><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-org9356d94" class="outline-3">
|
||||
<h3 id="org9356d94"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgd4b37d5" class="outline-3">
|
||||
<h3 id="orgd4b37d5"><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-org40ab24f" class="outline-3">
|
||||
<h3 id="org40ab24f"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org4136c9c" class="outline-3">
|
||||
<h3 id="org4136c9c"><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-org34a5e9e" class="outline-3">
|
||||
<h3 id="org34a5e9e"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org719e43d" class="outline-3">
|
||||
<h3 id="org719e43d"><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-org46a4aa6" class="outline-3">
|
||||
<h3 id="org46a4aa6"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org8256e2c" class="outline-3">
|
||||
<h3 id="org8256e2c"><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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga103db9">1. Context</a>
|
||||
<li><a href="#orgaa7aad6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6e3af9">1.1. Data structure</a></li>
|
||||
<li><a href="#org151db21">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf61ce7d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org980aae7">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org9cb1fa9">1.5. Test</a></li>
|
||||
<li><a href="#org67c83c1">1.1. Data structure</a></li>
|
||||
<li><a href="#org560fc4d">1.2. Access functions</a></li>
|
||||
<li><a href="#org235a5ed">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgaadbd3c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1fb6cc1">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga36f704">2. Computation</a>
|
||||
<li><a href="#org52eb47d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8b1f1f8">2.1. Determinant matrix</a>
|
||||
<li><a href="#org85c1ca0">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org21cf488">2.1.1. Get</a></li>
|
||||
<li><a href="#org3743a11">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0659c08">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org37fb69d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org3353c08">2.1.5. Test</a></li>
|
||||
<li><a href="#org4e210f6">2.1.1. Get</a></li>
|
||||
<li><a href="#org26a870e">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb8d2fe1">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbdf7d41">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb4e1a72">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2c8cfc">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orga2e06e1">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9b01bc0">2.2.1. Get</a></li>
|
||||
<li><a href="#org095088d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org32f1ab3">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org132fe68">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org2da19a9">2.2.1. Get</a></li>
|
||||
<li><a href="#org018f58b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3b6a62d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org5dc542f">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-orga103db9" class="outline-2">
|
||||
<h2 id="orga103db9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgaa7aad6" class="outline-2">
|
||||
<h2 id="orgaa7aad6"><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-orgf6e3af9" class="outline-3">
|
||||
<h3 id="orgf6e3af9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org67c83c1" class="outline-3">
|
||||
<h3 id="org67c83c1"><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-org151db21" class="outline-3">
|
||||
<h3 id="org151db21"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org560fc4d" class="outline-3">
|
||||
<h3 id="org560fc4d"><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-orgf61ce7d" class="outline-3">
|
||||
<h3 id="orgf61ce7d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org235a5ed" class="outline-3">
|
||||
<h3 id="org235a5ed"><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-org980aae7" class="outline-3">
|
||||
<h3 id="org980aae7"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgaadbd3c" class="outline-3">
|
||||
<h3 id="orgaadbd3c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org9cb1fa9" class="outline-3">
|
||||
<h3 id="org9cb1fa9"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org1fb6cc1" class="outline-3">
|
||||
<h3 id="org1fb6cc1"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga36f704" class="outline-2">
|
||||
<h2 id="orga36f704"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org52eb47d" class="outline-2">
|
||||
<h2 id="org52eb47d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8b1f1f8" class="outline-3">
|
||||
<h3 id="org8b1f1f8"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org85c1ca0" class="outline-3">
|
||||
<h3 id="org85c1ca0"><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-org21cf488" class="outline-4">
|
||||
<h4 id="org21cf488"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4e210f6" class="outline-4">
|
||||
<h4 id="org4e210f6"><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-org3743a11" class="outline-4">
|
||||
<h4 id="org3743a11"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org26a870e" class="outline-4">
|
||||
<h4 id="org26a870e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0659c08" class="outline-4">
|
||||
<h4 id="org0659c08"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgb8d2fe1" class="outline-4">
|
||||
<h4 id="orgb8d2fe1"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org3356129" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org645e220" 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-org37fb69d" class="outline-4">
|
||||
<h4 id="org37fb69d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgbdf7d41" class="outline-4">
|
||||
<h4 id="orgbdf7d41"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org5466468" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93e0441" 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-org3353c08" class="outline-4">
|
||||
<h4 id="org3353c08"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgb4e1a72" class="outline-4">
|
||||
<h4 id="orgb4e1a72"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2c8cfc" class="outline-3">
|
||||
<h3 id="orgd2c8cfc"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orga2e06e1" class="outline-3">
|
||||
<h3 id="orga2e06e1"><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-org9b01bc0" class="outline-4">
|
||||
<h4 id="org9b01bc0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2da19a9" class="outline-4">
|
||||
<h4 id="org2da19a9"><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-org095088d" class="outline-4">
|
||||
<h4 id="org095088d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org018f58b" class="outline-4">
|
||||
<h4 id="org018f58b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32f1ab3" class="outline-4">
|
||||
<h4 id="org32f1ab3"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3b6a62d" class="outline-4">
|
||||
<h4 id="org3b6a62d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org7f9a59a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9b033d" 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-org132fe68" class="outline-4">
|
||||
<h4 id="org132fe68"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org5dc542f" class="outline-4">
|
||||
<h4 id="org5dc542f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org213eb06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf1b72ee" 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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<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="#org8eaffa0">1. Squared distance</a>
|
||||
<li><a href="#orgff2dd43">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org84935f8">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org7b2582a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org960d1ae">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgafb9db2">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge23dba3">2. Distance</a>
|
||||
<li><a href="#orgc85749d">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org45b259c">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org6c91655">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge1db464">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2af5571">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd718f08">2.1.3. Source</a></li>
|
||||
<li><a href="#orga565bfb">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc30fe63">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc878a72">2.1.2. C header</a></li>
|
||||
<li><a href="#org06840e3">2.1.3. Source</a></li>
|
||||
<li><a href="#orgcae9ce7">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org49c89e9">3. Rescaled Distance</a>
|
||||
<li><a href="#orgabbb314">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org34b7933">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org41fd5de">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org33b6f8c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org109b59b">3.1.2. C header</a></li>
|
||||
<li><a href="#org9387023">3.1.3. Source</a></li>
|
||||
<li><a href="#orgad9671b">3.1.4. Performance</a></li>
|
||||
<li><a href="#org2f88d3e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc9a9192">3.1.2. C header</a></li>
|
||||
<li><a href="#org8b8e591">3.1.3. Source</a></li>
|
||||
<li><a href="#org4c92637">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc57c23d">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org662a195">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org40fa222">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org6301df9">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eaffa0" class="outline-2">
|
||||
<h2 id="org8eaffa0"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgff2dd43" class="outline-2">
|
||||
<h2 id="orgff2dd43"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org84935f8" class="outline-3">
|
||||
<h3 id="org84935f8"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org7b2582a" class="outline-3">
|
||||
<h3 id="org7b2582a"><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="orgc7f0625" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb57f55d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org960d1ae" class="outline-4">
|
||||
<h4 id="org960d1ae"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgafb9db2" class="outline-4">
|
||||
<h4 id="orgafb9db2"><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
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge23dba3" class="outline-2">
|
||||
<h2 id="orge23dba3"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgc85749d" class="outline-2">
|
||||
<h2 id="orgc85749d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org45b259c" class="outline-3">
|
||||
<h3 id="org45b259c"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org6c91655" class="outline-3">
|
||||
<h3 id="org6c91655"><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
|
||||
@ -706,7 +706,7 @@ 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="org4780bde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge855c08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1db464" class="outline-4">
|
||||
<h4 id="orge1db464"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc30fe63" class="outline-4">
|
||||
<h4 id="orgc30fe63"><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>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2af5571" class="outline-4">
|
||||
<h4 id="org2af5571"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc878a72" class="outline-4">
|
||||
<h4 id="orgc878a72"><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> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd718f08" class="outline-4">
|
||||
<h4 id="orgd718f08"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org06840e3" class="outline-4">
|
||||
<h4 id="org06840e3"><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: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga565bfb" class="outline-4">
|
||||
<h4 id="orga565bfb"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgcae9ce7" class="outline-4">
|
||||
<h4 id="orgcae9ce7"><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.
|
||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49c89e9" class="outline-2">
|
||||
<h2 id="org49c89e9"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgabbb314" class="outline-2">
|
||||
<h2 id="orgabbb314"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org34b7933" class="outline-3">
|
||||
<h3 id="org34b7933"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org41fd5de" class="outline-3">
|
||||
<h3 id="org41fd5de"><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
|
||||
@ -1049,7 +1049,7 @@ 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="orgb575ca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga359db7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33b6f8c" class="outline-4">
|
||||
<h4 id="org33b6f8c"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2f88d3e" class="outline-4">
|
||||
<h4 id="org2f88d3e"><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>
|
||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org109b59b" class="outline-4">
|
||||
<h4 id="org109b59b"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc9a9192" class="outline-4">
|
||||
<h4 id="orgc9a9192"><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> (
|
||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9387023" class="outline-4">
|
||||
<h4 id="org9387023"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8b8e591" class="outline-4">
|
||||
<h4 id="org8b8e591"><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: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad9671b" class="outline-4">
|
||||
<h4 id="orgad9671b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4c92637" class="outline-4">
|
||||
<h4 id="org4c92637"><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.
|
||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc57c23d" class="outline-2">
|
||||
<h2 id="orgc57c23d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org662a195" class="outline-2">
|
||||
<h2 id="org662a195"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org40fa222" class="outline-3">
|
||||
<h3 id="org40fa222"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org6301df9" class="outline-3">
|
||||
<h3 id="org6301df9"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1451,7 +1451,7 @@ 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="orgcadaaf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c0a419" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1789,7 +1789,7 @@ 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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:36</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>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0fa6abe">1. Context</a>
|
||||
<li><a href="#orgc6b4ef8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4a976d2">1.1. Data structure</a></li>
|
||||
<li><a href="#org81c5129">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga1d010f">1.3. Access functions</a>
|
||||
<li><a href="#orgcd3136f">1.1. Data structure</a></li>
|
||||
<li><a href="#org27fe7b3">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org76b796c">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org567eb19">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb01178e">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb636e95">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orga42bcfb">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org074336f">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org7f65b3e">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org64fdfb0">1.4. Test</a></li>
|
||||
<li><a href="#org9caadc9">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga18af15">2. Computation</a>
|
||||
<li><a href="#orgf42cfea">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0e92664">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org9b764f6">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org96ce2b8">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf8118fc">2.1.2. Compute</a></li>
|
||||
<li><a href="#org86e57be">2.1.3. Test</a></li>
|
||||
<li><a href="#org3421844">2.1.1. Get</a></li>
|
||||
<li><a href="#org7c768ad">2.1.2. Compute</a></li>
|
||||
<li><a href="#orged497eb">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3af3741">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org1d87613">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org573c5ff">2.2.1. Get</a></li>
|
||||
<li><a href="#org8b7a545">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1e5aa07">2.2.3. Test</a></li>
|
||||
<li><a href="#orge81c8ae">2.2.1. Get</a></li>
|
||||
<li><a href="#org84acc7c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd48036c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7cea04e">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org9730c48">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org54ddf00">2.3.1. Get</a></li>
|
||||
<li><a href="#org2146cbd">2.3.2. Compute</a></li>
|
||||
<li><a href="#org53358d1">2.3.3. Test</a></li>
|
||||
<li><a href="#org2dcd33b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf64d6d0">2.3.2. Compute</a></li>
|
||||
<li><a href="#orged79ab9">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3bb62f0">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org26a77c1">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orga1ba98f">2.4.1. Get</a></li>
|
||||
<li><a href="#orge95c907">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgde3757c">2.4.3. Test</a></li>
|
||||
<li><a href="#org6028a8e">2.4.1. Get</a></li>
|
||||
<li><a href="#org39a9cd3">2.4.2. Compute</a></li>
|
||||
<li><a href="#org23dbb3d">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9251ec1">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org401624e">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fa6abe" class="outline-2">
|
||||
<h2 id="org0fa6abe"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc6b4ef8" class="outline-2">
|
||||
<h2 id="orgc6b4ef8"><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-org4a976d2" class="outline-3">
|
||||
<h3 id="org4a976d2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcd3136f" class="outline-3">
|
||||
<h3 id="orgcd3136f"><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-org81c5129" class="outline-3">
|
||||
<h3 id="org81c5129"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org27fe7b3" class="outline-3">
|
||||
<h3 id="org27fe7b3"><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-orga1d010f" class="outline-3">
|
||||
<h3 id="orga1d010f"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org76b796c" class="outline-3">
|
||||
<h3 id="org76b796c"><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-org567eb19" class="outline-4">
|
||||
<h4 id="org567eb19"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orga42bcfb" class="outline-4">
|
||||
<h4 id="orga42bcfb"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb01178e" class="outline-4">
|
||||
<h4 id="orgb01178e"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org074336f" class="outline-4">
|
||||
<h4 id="org074336f"><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-orgb636e95" class="outline-4">
|
||||
<h4 id="orgb636e95"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org7f65b3e" class="outline-4">
|
||||
<h4 id="org7f65b3e"><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
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64fdfb0" class="outline-3">
|
||||
<h3 id="org64fdfb0"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9caadc9" class="outline-3">
|
||||
<h3 id="org9caadc9"><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> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga18af15" class="outline-2">
|
||||
<h2 id="orga18af15"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf42cfea" class="outline-2">
|
||||
<h2 id="orgf42cfea"><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
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e92664" class="outline-3">
|
||||
<h3 id="org0e92664"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org9b764f6" class="outline-3">
|
||||
<h3 id="org9b764f6"><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-org96ce2b8" class="outline-4">
|
||||
<h4 id="org96ce2b8"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3421844" class="outline-4">
|
||||
<h4 id="org3421844"><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>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8118fc" class="outline-4">
|
||||
<h4 id="orgf8118fc"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org7c768ad" class="outline-4">
|
||||
<h4 id="org7c768ad"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org6b6d56f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e7ed5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86e57be" class="outline-4">
|
||||
<h4 id="org86e57be"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orged497eb" class="outline-4">
|
||||
<h4 id="orged497eb"><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>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3af3741" class="outline-3">
|
||||
<h3 id="org3af3741"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org1d87613" class="outline-3">
|
||||
<h3 id="org1d87613"><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
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org573c5ff" class="outline-4">
|
||||
<h4 id="org573c5ff"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge81c8ae" class="outline-4">
|
||||
<h4 id="orge81c8ae"><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>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b7a545" class="outline-4">
|
||||
<h4 id="org8b7a545"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org84acc7c" class="outline-4">
|
||||
<h4 id="org84acc7c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga0cf2f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd30ac8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e5aa07" class="outline-4">
|
||||
<h4 id="org1e5aa07"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgd48036c" class="outline-4">
|
||||
<h4 id="orgd48036c"><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];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7cea04e" class="outline-3">
|
||||
<h3 id="org7cea04e"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org9730c48" class="outline-3">
|
||||
<h3 id="org9730c48"><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-org54ddf00" class="outline-4">
|
||||
<h4 id="org54ddf00"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2dcd33b" class="outline-4">
|
||||
<h4 id="org2dcd33b"><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>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2146cbd" class="outline-4">
|
||||
<h4 id="org2146cbd"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf64d6d0" class="outline-4">
|
||||
<h4 id="orgf64d6d0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org2cefbe7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8609e6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53358d1" class="outline-4">
|
||||
<h4 id="org53358d1"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orged79ab9" class="outline-4">
|
||||
<h4 id="orged79ab9"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bb62f0" class="outline-3">
|
||||
<h3 id="org3bb62f0"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org26a77c1" class="outline-3">
|
||||
<h3 id="org26a77c1"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1ba98f" class="outline-4">
|
||||
<h4 id="orga1ba98f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6028a8e" class="outline-4">
|
||||
<h4 id="org6028a8e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge95c907" class="outline-4">
|
||||
<h4 id="orge95c907"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org39a9cd3" class="outline-4">
|
||||
<h4 id="org39a9cd3"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org8614b06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8773f5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde3757c" class="outline-4">
|
||||
<h4 id="orgde3757c"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org23dbb3d" class="outline-4">
|
||||
<h4 id="org23dbb3d"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9251ec1" class="outline-3">
|
||||
<h3 id="org9251ec1"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org401624e" class="outline-3">
|
||||
<h3 id="org401624e"><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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga41280b">-</a></li>
|
||||
<li><a href="#org8289ec7">1. Decoding errors</a></li>
|
||||
<li><a href="#orgcee11f2">2. Data structure in context</a></li>
|
||||
<li><a href="#org2ab7bbf">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org3e84671">4. Get the error</a></li>
|
||||
<li><a href="#orgd7ae1e6">5. Failing</a></li>
|
||||
<li><a href="#org0fda383">6. Last error</a>
|
||||
<li><a href="#orge885c89">-</a></li>
|
||||
<li><a href="#org2573fe9">1. Decoding errors</a></li>
|
||||
<li><a href="#orgdfe15cb">2. Data structure in context</a></li>
|
||||
<li><a href="#org47fcc94">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5db8348">4. Get the error</a></li>
|
||||
<li><a href="#org027fe62">5. Failing</a></li>
|
||||
<li><a href="#orga36b182">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org3e40066">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org315df6b">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36ca623">7. Helper functions for debugging</a>
|
||||
<li><a href="#org5f66245">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org93f4e75">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org640b150">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga41280b" class="outline-2">
|
||||
<h2 id="orga41280b">-</h2>
|
||||
<div class="outline-text-2" id="text-orga41280b">
|
||||
<div id="outline-container-orge885c89" class="outline-2">
|
||||
<h2 id="orge885c89">-</h2>
|
||||
<div class="outline-text-2" id="text-orge885c89">
|
||||
<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="org0c3b900"><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="orga87e8ed"><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="orgd0a38f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf6676b" 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-org8289ec7" class="outline-2">
|
||||
<h2 id="org8289ec7"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org2573fe9" class="outline-2">
|
||||
<h2 id="org2573fe9"><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-orgcee11f2" class="outline-2">
|
||||
<h2 id="orgcee11f2"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgdfe15cb" class="outline-2">
|
||||
<h2 id="orgdfe15cb"><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-org2ab7bbf" class="outline-2">
|
||||
<h2 id="org2ab7bbf"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org47fcc94" class="outline-2">
|
||||
<h2 id="org47fcc94"><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-org3e84671" class="outline-2">
|
||||
<h2 id="org3e84671"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org5db8348" class="outline-2">
|
||||
<h2 id="org5db8348"><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-orgd7ae1e6" class="outline-2">
|
||||
<h2 id="orgd7ae1e6"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org027fe62" class="outline-2">
|
||||
<h2 id="org027fe62"><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-org0fda383" class="outline-2">
|
||||
<h2 id="org0fda383"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orga36b182" class="outline-2">
|
||||
<h2 id="orga36b182"><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-org3e40066" class="outline-3">
|
||||
<h3 id="org3e40066"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org315df6b" class="outline-3">
|
||||
<h3 id="org315df6b"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36ca623" class="outline-2">
|
||||
<h2 id="org36ca623"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org5f66245" class="outline-2">
|
||||
<h2 id="org5f66245"><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-org93f4e75" class="outline-3">
|
||||
<h3 id="org93f4e75"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org640b150" class="outline-3">
|
||||
<h3 id="org640b150"><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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<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>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc91e69e">1. Python</a>
|
||||
<li><a href="#org0c2c83b">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgeff29f5">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgbb0dfb3">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd443962">2. Fortran</a>
|
||||
<li><a href="#org05d86c6">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orge838375">2.1. Checking errors</a></li>
|
||||
<li><a href="#org15e4654">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org4f27d09">2.1. Checking errors</a></li>
|
||||
<li><a href="#org29183fc">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc91e69e" class="outline-2">
|
||||
<h2 id="orgc91e69e"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org0c2c83b" class="outline-2">
|
||||
<h2 id="org0c2c83b"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgeff29f5" class="outline-3">
|
||||
<h3 id="orgeff29f5"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgbb0dfb3" class="outline-3">
|
||||
<h3 id="orgbb0dfb3"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd443962" class="outline-2">
|
||||
<h2 id="orgd443962"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org05d86c6" class="outline-2">
|
||||
<h2 id="org05d86c6"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge838375" class="outline-3">
|
||||
<h3 id="orge838375"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org4f27d09" class="outline-3">
|
||||
<h3 id="org4f27d09"><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
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orga2fd403"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orga4de6ee"><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>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15e4654" class="outline-3">
|
||||
<h3 id="org15e4654"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org29183fc" class="outline-3">
|
||||
<h3 id="org29183fc"><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
|
||||
@ -794,7 +794,7 @@ 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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:36</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>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb1e29d7">1. Context</a>
|
||||
<li><a href="#orgd3bedee">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9ea3b93">1.1. Data structure</a></li>
|
||||
<li><a href="#org2e27d8f">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd819025">1.1. Data structure</a></li>
|
||||
<li><a href="#org75a7b8a">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d7d67d">2. Computation</a>
|
||||
<li><a href="#orgd90ead8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0acda4">2.1. Kinetic energy</a>
|
||||
<li><a href="#org20546c7">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6f3320c">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd3bb666">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7b6aa97">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9107c21">2.1.4. Test</a></li>
|
||||
<li><a href="#orgafa3b6f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgea10343">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf991108">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org4d7ccbf">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb898b75">2.2. Potential energy</a>
|
||||
<li><a href="#org780d0e6">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org69a91ad">2.2.1. Get</a></li>
|
||||
<li><a href="#orge573a9f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0477b91">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org276d57e">2.2.4. Test</a></li>
|
||||
<li><a href="#org1ff4093">2.2.1. Get</a></li>
|
||||
<li><a href="#org41c3b83">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9b5fb86">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgd961570">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78de0ec">2.3. Local energy</a>
|
||||
<li><a href="#orgf72574b">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb7b058">2.3.1. Get</a></li>
|
||||
<li><a href="#org50fcc4e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org47b7d61">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5126e59">2.3.4. Test</a></li>
|
||||
<li><a href="#orgd32918a">2.3.1. Get</a></li>
|
||||
<li><a href="#org3d11aa2">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge28793e">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org24b3c36">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcfaddc3">2.4. Drift vector</a>
|
||||
<li><a href="#orgab1b39b">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7f1c13">2.4.1. Get</a></li>
|
||||
<li><a href="#org4dcece5">2.4.2. Provide</a></li>
|
||||
<li><a href="#org20c93cc">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf1dbb86">2.4.4. Test</a></li>
|
||||
<li><a href="#org558ebb8">2.4.1. Get</a></li>
|
||||
<li><a href="#org6aedaef">2.4.2. Provide</a></li>
|
||||
<li><a href="#org2810f8a">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga7798fe">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-orgb1e29d7" class="outline-2">
|
||||
<h2 id="orgb1e29d7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd3bedee" class="outline-2">
|
||||
<h2 id="orgd3bedee"><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-org9ea3b93" class="outline-3">
|
||||
<h3 id="org9ea3b93"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd819025" class="outline-3">
|
||||
<h3 id="orgd819025"><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-org2e27d8f" class="outline-3">
|
||||
<h3 id="org2e27d8f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org75a7b8a" class="outline-3">
|
||||
<h3 id="org75a7b8a"><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-org6d7d67d" class="outline-2">
|
||||
<h2 id="org6d7d67d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd90ead8" class="outline-2">
|
||||
<h2 id="orgd90ead8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb0acda4" class="outline-3">
|
||||
<h3 id="orgb0acda4"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org20546c7" class="outline-3">
|
||||
<h3 id="org20546c7"><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-org6f3320c" class="outline-4">
|
||||
<h4 id="org6f3320c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgafa3b6f" class="outline-4">
|
||||
<h4 id="orgafa3b6f"><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-orgd3bb666" class="outline-4">
|
||||
<h4 id="orgd3bb666"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgea10343" class="outline-4">
|
||||
<h4 id="orgea10343"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b6aa97" class="outline-4">
|
||||
<h4 id="org7b6aa97"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgf991108" class="outline-4">
|
||||
<h4 id="orgf991108"><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="orgec1b923" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43b8552" 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-org9107c21" class="outline-4">
|
||||
<h4 id="org9107c21"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org4d7ccbf" class="outline-4">
|
||||
<h4 id="org4d7ccbf"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb898b75" class="outline-3">
|
||||
<h3 id="orgb898b75"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org780d0e6" class="outline-3">
|
||||
<h3 id="org780d0e6"><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-org69a91ad" class="outline-4">
|
||||
<h4 id="org69a91ad"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1ff4093" class="outline-4">
|
||||
<h4 id="org1ff4093"><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-orge573a9f" class="outline-4">
|
||||
<h4 id="orge573a9f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org41c3b83" class="outline-4">
|
||||
<h4 id="org41c3b83"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0477b91" class="outline-4">
|
||||
<h4 id="org0477b91"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org9b5fb86" class="outline-4">
|
||||
<h4 id="org9b5fb86"><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="org486dfeb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb080c7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org276d57e" class="outline-4">
|
||||
<h4 id="org276d57e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgd961570" class="outline-4">
|
||||
<h4 id="orgd961570"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org78de0ec" class="outline-3">
|
||||
<h3 id="org78de0ec"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgf72574b" class="outline-3">
|
||||
<h3 id="orgf72574b"><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-orgeb7b058" class="outline-4">
|
||||
<h4 id="orgeb7b058"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd32918a" class="outline-4">
|
||||
<h4 id="orgd32918a"><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-org50fcc4e" class="outline-4">
|
||||
<h4 id="org50fcc4e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org3d11aa2" class="outline-4">
|
||||
<h4 id="org3d11aa2"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47b7d61" class="outline-4">
|
||||
<h4 id="org47b7d61"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orge28793e" class="outline-4">
|
||||
<h4 id="orge28793e"><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="org75bfba7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org03986d2" 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-org5126e59" class="outline-4">
|
||||
<h4 id="org5126e59"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org24b3c36" class="outline-4">
|
||||
<h4 id="org24b3c36"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcfaddc3" class="outline-3">
|
||||
<h3 id="orgcfaddc3"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgab1b39b" class="outline-3">
|
||||
<h3 id="orgab1b39b"><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-orgc7f1c13" class="outline-4">
|
||||
<h4 id="orgc7f1c13"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org558ebb8" class="outline-4">
|
||||
<h4 id="org558ebb8"><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-org4dcece5" class="outline-4">
|
||||
<h4 id="org4dcece5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org6aedaef" class="outline-4">
|
||||
<h4 id="org6aedaef"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20c93cc" class="outline-4">
|
||||
<h4 id="org20c93cc"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org2810f8a" class="outline-4">
|
||||
<h4 id="org2810f8a"><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="org4c0f3db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1cc8e8a" 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-orgf1dbb86" class="outline-4">
|
||||
<h4 id="orgf1dbb86"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orga7798fe" class="outline-4">
|
||||
<h4 id="orga7798fe"><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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge3d3115">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7c4e037">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgc38df47">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org34a0064">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgde9b047">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org581d4bc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf9ac049">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgd603707">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3d3115" class="outline-2">
|
||||
<h2 id="orge3d3115"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgde9b047" class="outline-2">
|
||||
<h2 id="orgde9b047"><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-org7c4e037" class="outline-2">
|
||||
<h2 id="org7c4e037"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org581d4bc" class="outline-2">
|
||||
<h2 id="org581d4bc"><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-orgc38df47" class="outline-2">
|
||||
<h2 id="orgc38df47"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgf9ac049" class="outline-2">
|
||||
<h2 id="orgf9ac049"><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
|
||||
@ -550,8 +550,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org34a0064" class="outline-2">
|
||||
<h2 id="org34a0064"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgd603707" class="outline-2">
|
||||
<h2 id="orgd603707"><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
|
||||
@ -646,7 +646,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
134
qmckl_mo.html
134
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>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -324,54 +324,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge076e90">1. Context</a>
|
||||
<li><a href="#orga09255b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4e37f62">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcfa010b">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc144af9">1.3. Access functions</a>
|
||||
<li><a href="#org0d6edd5">1.1. Data structure</a></li>
|
||||
<li><a href="#org81e9075">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org67da1b9">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1f11b0">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org7ac2535">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74401c0">1.4. Update</a>
|
||||
<li><a href="#org8ff00ec">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgff5759d">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org1afc447">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41dc291">2. Computation</a>
|
||||
<li><a href="#orgfb107ca">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4e5e694">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org910426c">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org083ab5d">2.1.1. Get</a></li>
|
||||
<li><a href="#org71a541c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org53a0c7c">2.1.3. Compute</a></li>
|
||||
<li><a href="#org807fd55">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgf00c648">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf35783b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgaf5697a">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgec5c847">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ed34ce">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgc3bc196">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org125ab4c">2.2.1. Get</a></li>
|
||||
<li><a href="#org4acdd38">2.2.2. Provide</a></li>
|
||||
<li><a href="#org17e8e85">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgf590af5">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orga3e37c3">2.2.1. Get</a></li>
|
||||
<li><a href="#org87f45db">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgff3abfd">2.2.3. Compute</a></li>
|
||||
<li><a href="#org72df848">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4dce8f">2.3. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgf503abf">2.3. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org0446953">2.3.1. Fortran interface</a></li>
|
||||
<li><a href="#orgc5d36a4">2.3.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7debd1">2.4. Test</a></li>
|
||||
<li><a href="#orgf089c3c">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge076e90" class="outline-2">
|
||||
<h2 id="orge076e90"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga09255b" class="outline-2">
|
||||
<h2 id="orga09255b"><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:
|
||||
@ -451,8 +451,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e37f62" class="outline-3">
|
||||
<h3 id="org4e37f62"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0d6edd5" class="outline-3">
|
||||
<h3 id="org0d6edd5"><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> {
|
||||
@ -504,8 +504,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfa010b" class="outline-3">
|
||||
<h3 id="orgcfa010b"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org81e9075" class="outline-3">
|
||||
<h3 id="org81e9075"><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
|
||||
@ -525,8 +525,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc144af9" class="outline-3">
|
||||
<h3 id="orgc144af9"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org67da1b9" class="outline-3">
|
||||
<h3 id="org67da1b9"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -539,13 +539,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1f11b0" class="outline-4">
|
||||
<h4 id="orgf1f11b0"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org7ac2535" class="outline-4">
|
||||
<h4 id="org7ac2535"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74401c0" class="outline-3">
|
||||
<h3 id="org74401c0"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org8ff00ec" class="outline-3">
|
||||
<h3 id="org8ff00ec"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -566,22 +566,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff5759d" class="outline-4">
|
||||
<h4 id="orgff5759d"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org1afc447" class="outline-4">
|
||||
<h4 id="org1afc447"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41dc291" class="outline-2">
|
||||
<h2 id="org41dc291"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfb107ca" class="outline-2">
|
||||
<h2 id="orgfb107ca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4e5e694" class="outline-3">
|
||||
<h3 id="org4e5e694"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org910426c" class="outline-3">
|
||||
<h3 id="org910426c"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org083ab5d" class="outline-4">
|
||||
<h4 id="org083ab5d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf00c648" class="outline-4">
|
||||
<h4 id="orgf00c648"><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>
|
||||
@ -605,8 +605,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71a541c" class="outline-4">
|
||||
<h4 id="org71a541c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf35783b" class="outline-4">
|
||||
<h4 id="orgf35783b"><span class="section-number-4">2.1.2</span> Provide</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_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -691,10 +691,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53a0c7c" class="outline-4">
|
||||
<h4 id="org53a0c7c"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgaf5697a" class="outline-4">
|
||||
<h4 id="orgaf5697a"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org691dd6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53a01a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -868,8 +868,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org807fd55" class="outline-4">
|
||||
<h4 id="org807fd55"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgec5c847" class="outline-4">
|
||||
<h4 id="orgec5c847"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -962,12 +962,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ed34ce" class="outline-3">
|
||||
<h3 id="org3ed34ce"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgc3bc196" class="outline-3">
|
||||
<h3 id="orgc3bc196"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org125ab4c" class="outline-4">
|
||||
<h4 id="org125ab4c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga3e37c3" class="outline-4">
|
||||
<h4 id="orga3e37c3"><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>
|
||||
@ -991,8 +991,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4acdd38" class="outline-4">
|
||||
<h4 id="org4acdd38"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org87f45db" class="outline-4">
|
||||
<h4 id="org87f45db"><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_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1076,10 +1076,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17e8e85" class="outline-4">
|
||||
<h4 id="org17e8e85"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgff3abfd" class="outline-4">
|
||||
<h4 id="orgff3abfd"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org04f7980" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga65acb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1251,8 +1251,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf590af5" class="outline-4">
|
||||
<h4 id="orgf590af5"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org72df848" class="outline-4">
|
||||
<h4 id="org72df848"><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
|
||||
@ -1398,8 +1398,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4dce8f" class="outline-3">
|
||||
<h3 id="orga4dce8f"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgf503abf" class="outline-3">
|
||||
<h3 id="orgf503abf"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -1416,19 +1416,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0446953" class="outline-4">
|
||||
<h4 id="org0446953"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgc5d36a4" class="outline-4">
|
||||
<h4 id="orgc5d36a4"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7debd1" class="outline-3">
|
||||
<h3 id="orge7debd1"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgf089c3c" class="outline-3">
|
||||
<h3 id="orgf089c3c"><span class="section-number-3">2.4</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<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="#org89a7963">1. Context</a>
|
||||
<li><a href="#orgf68f045">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9e19953">1.1. Data structure</a></li>
|
||||
<li><a href="#org4a5868f">1.2. Access functions</a></li>
|
||||
<li><a href="#org7fc2d60">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org85d8b7c">1.4. Test</a></li>
|
||||
<li><a href="#orgb095a74">1.1. Data structure</a></li>
|
||||
<li><a href="#org1b35b68">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb294ca4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org60874ad">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a0f20e">2. Computation</a>
|
||||
<li><a href="#orgd4a6d91">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgec116b5">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org40ec1ce">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org705ec55">2.1.1. Get</a></li>
|
||||
<li><a href="#org06538ba">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0c6e2ae">2.1.3. Test</a></li>
|
||||
<li><a href="#org9aa355b">2.1.1. Get</a></li>
|
||||
<li><a href="#org424b337">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge4498a2">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbbab104">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org88b79bb">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org889f2d5">2.2.1. Get</a></li>
|
||||
<li><a href="#org990c796">2.2.2. Compute</a></li>
|
||||
<li><a href="#org76f88ce">2.2.3. Test</a></li>
|
||||
<li><a href="#orgc90a613">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd7145b1">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb0e1f62">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-org89a7963" class="outline-2">
|
||||
<h2 id="org89a7963"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf68f045" class="outline-2">
|
||||
<h2 id="orgf68f045"><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-org9e19953" class="outline-3">
|
||||
<h3 id="org9e19953"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb095a74" class="outline-3">
|
||||
<h3 id="orgb095a74"><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-org4a5868f" class="outline-3">
|
||||
<h3 id="org4a5868f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1b35b68" class="outline-3">
|
||||
<h3 id="org1b35b68"><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-org7fc2d60" class="outline-3">
|
||||
<h3 id="org7fc2d60"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb294ca4" class="outline-3">
|
||||
<h3 id="orgb294ca4"><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-org85d8b7c" class="outline-3">
|
||||
<h3 id="org85d8b7c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org60874ad" class="outline-3">
|
||||
<h3 id="org60874ad"><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-org0a0f20e" class="outline-2">
|
||||
<h2 id="org0a0f20e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd4a6d91" class="outline-2">
|
||||
<h2 id="orgd4a6d91"><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-orgec116b5" class="outline-3">
|
||||
<h3 id="orgec116b5"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org40ec1ce" class="outline-3">
|
||||
<h3 id="org40ec1ce"><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-org705ec55" class="outline-4">
|
||||
<h4 id="org705ec55"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9aa355b" class="outline-4">
|
||||
<h4 id="org9aa355b"><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-org06538ba" class="outline-4">
|
||||
<h4 id="org06538ba"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org424b337" class="outline-4">
|
||||
<h4 id="org424b337"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga7852c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org30af24e" 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-org0c6e2ae" class="outline-4">
|
||||
<h4 id="org0c6e2ae"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orge4498a2" class="outline-4">
|
||||
<h4 id="orge4498a2"><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-orgbbab104" class="outline-3">
|
||||
<h3 id="orgbbab104"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org88b79bb" class="outline-3">
|
||||
<h3 id="org88b79bb"><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-org889f2d5" class="outline-4">
|
||||
<h4 id="org889f2d5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc90a613" class="outline-4">
|
||||
<h4 id="orgc90a613"><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-org990c796" class="outline-4">
|
||||
<h4 id="org990c796"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd7145b1" class="outline-4">
|
||||
<h4 id="orgd7145b1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org866c81d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ddad3f" 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-org76f88ce" class="outline-4">
|
||||
<h4 id="org76f88ce"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgb0e1f62" class="outline-4">
|
||||
<h4 id="orgb0e1f62"><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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:36</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>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:36 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org86773f3">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org27404ae">2. Precision</a></li>
|
||||
<li><a href="#orgba7b83f">3. Range</a></li>
|
||||
<li><a href="#orgf02ff3b">4. Helper functions</a></li>
|
||||
<li><a href="#org3cd5638">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgd3e0087">2. Precision</a></li>
|
||||
<li><a href="#orgc045803">3. Range</a></li>
|
||||
<li><a href="#org35276c5">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86773f3" class="outline-2">
|
||||
<h2 id="org86773f3"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org3cd5638" class="outline-2">
|
||||
<h2 id="org3cd5638"><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
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org8b8f69d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9015785" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27404ae" class="outline-2">
|
||||
<h2 id="org27404ae"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgd3e0087" class="outline-2">
|
||||
<h2 id="orgd3e0087"><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
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba7b83f" class="outline-2">
|
||||
<h2 id="orgba7b83f"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgc045803" class="outline-2">
|
||||
<h2 id="orgc045803"><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
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf02ff3b" class="outline-2">
|
||||
<h2 id="orgf02ff3b"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org35276c5" class="outline-2">
|
||||
<h2 id="org35276c5"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:36</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>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3164f18">1. Context</a>
|
||||
<li><a href="#org34e629a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3a7104f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb358c13">1.2. Access functions</a>
|
||||
<li><a href="#org909aafc">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaebcb54">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org16c3c23">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org94aca53">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org53a42b7">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgda88a0b">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7983030">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfeeb974">1.4. Test</a></li>
|
||||
<li><a href="#org7b320e5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org00785d1">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3164f18" class="outline-2">
|
||||
<h2 id="org3164f18"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org34e629a" class="outline-2">
|
||||
<h2 id="org34e629a"><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-org3a7104f" class="outline-3">
|
||||
<h3 id="org3a7104f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org909aafc" class="outline-3">
|
||||
<h3 id="org909aafc"><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-orgb358c13" class="outline-3">
|
||||
<h3 id="orgb358c13"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgaebcb54" class="outline-3">
|
||||
<h3 id="orgaebcb54"><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-org16c3c23" class="outline-4">
|
||||
<h4 id="org16c3c23"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org53a42b7" class="outline-4">
|
||||
<h4 id="org53a42b7"><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-org94aca53" class="outline-4">
|
||||
<h4 id="org94aca53"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgda88a0b" class="outline-4">
|
||||
<h4 id="orgda88a0b"><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-org7983030" class="outline-3">
|
||||
<h3 id="org7983030"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7b320e5" class="outline-3">
|
||||
<h3 id="org7b320e5"><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-orgfeeb974" class="outline-3">
|
||||
<h3 id="orgfeeb974"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org00785d1" class="outline-3">
|
||||
<h3 id="org00785d1"><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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3fd19a0">1. CHBrClF</a>
|
||||
<li><a href="#orge8b8fc8">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org488c658">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd6da16b">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org1f183fa">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org42e1fa4">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgb3d155a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8b5ebf3">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org633f3bb">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org37e7142">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3ac8b8">2. N2</a>
|
||||
<li><a href="#org41af0ab">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org87961fc">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgddbcd06">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org4e0727b">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org1a44e74">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf057d79">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgfb86b8a">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fd19a0" class="outline-2">
|
||||
<h2 id="org3fd19a0"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orge8b8fc8" class="outline-2">
|
||||
<h2 id="orge8b8fc8"><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-org488c658" class="outline-3">
|
||||
<h3 id="org488c658"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb3d155a" class="outline-3">
|
||||
<h3 id="orgb3d155a"><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-orgd6da16b" class="outline-3">
|
||||
<h3 id="orgd6da16b"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org8b5ebf3" class="outline-3">
|
||||
<h3 id="org8b5ebf3"><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-org1f183fa" class="outline-3">
|
||||
<h3 id="org1f183fa"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org633f3bb" class="outline-3">
|
||||
<h3 id="org633f3bb"><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-org42e1fa4" class="outline-3">
|
||||
<h3 id="org42e1fa4"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org37e7142" class="outline-3">
|
||||
<h3 id="org37e7142"><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-orga3ac8b8" class="outline-2">
|
||||
<h2 id="orga3ac8b8"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org41af0ab" class="outline-2">
|
||||
<h2 id="org41af0ab"><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-org87961fc" class="outline-3">
|
||||
<h3 id="org87961fc"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org1a44e74" class="outline-3">
|
||||
<h3 id="org1a44e74"><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-orgddbcd06" class="outline-3">
|
||||
<h3 id="orgddbcd06"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgf057d79" class="outline-3">
|
||||
<h3 id="orgf057d79"><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-org4e0727b" class="outline-3">
|
||||
<h3 id="org4e0727b"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgfb86b8a" class="outline-3">
|
||||
<h3 id="orgfb86b8a"><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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc2d0c52">1. Local functions</a>
|
||||
<li><a href="#orga95b995">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org18b25f4">1.1. Open file</a></li>
|
||||
<li><a href="#org6b91c63">1.2. Electron</a></li>
|
||||
<li><a href="#orgb520d16">1.3. Nucleus</a>
|
||||
<li><a href="#org0f6e77e">1.1. Open file</a></li>
|
||||
<li><a href="#orga5bf45f">1.2. Electron</a></li>
|
||||
<li><a href="#orgff59af5">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org4345ab0">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org2972a0c">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org1132863">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org00bbbda">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1740a4a">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org21b1505">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f73bed">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgccf5a66">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgec85452">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9353f8c">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org4b94db1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orge8cc17c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orga547b1d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org83d4a53">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgbe9be5d">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org84112ac">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org4c05c17">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org8aa62be">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org63e30db">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgf2c8a59">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org030fd0c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org2b7b219">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgfa4f50a">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga6f3490">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgbde83b8">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org3c4eeb0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org42c1c38">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc7f923b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgaf33f6a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orge9b8005">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgc63c38e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org6200a0e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org4e8dcba">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc869ebd">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgea091fe">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org4598f70">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org109eed2">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga0fc7e0">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgb282a3d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org7996f7a">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org88cd7d6">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org7ff2086">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8baf3b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org6e53fec">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeebea51">2. Read everything</a></li>
|
||||
<li><a href="#orgcd335b7">3. Test</a>
|
||||
<li><a href="#org7f50e38">2. Read everything</a></li>
|
||||
<li><a href="#orgc587376">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org0c3a806">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgb7a595f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org3153bd9">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgc97de21">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgc491a75">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgf113b10">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgd101408">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgd4a1b8f">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-orgc2d0c52" class="outline-2">
|
||||
<h2 id="orgc2d0c52"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orga95b995" class="outline-2">
|
||||
<h2 id="orga95b995"><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-org18b25f4" class="outline-3">
|
||||
<h3 id="org18b25f4"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org0f6e77e" class="outline-3">
|
||||
<h3 id="org0f6e77e"><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-org6b91c63" class="outline-3">
|
||||
<h3 id="org6b91c63"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orga5bf45f" class="outline-3">
|
||||
<h3 id="orga5bf45f"><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-orgb520d16" class="outline-3">
|
||||
<h3 id="orgb520d16"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgff59af5" class="outline-3">
|
||||
<h3 id="orgff59af5"><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-org4345ab0" class="outline-4">
|
||||
<h4 id="org4345ab0"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org00bbbda" class="outline-4">
|
||||
<h4 id="org00bbbda"><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-org2972a0c" class="outline-4">
|
||||
<h4 id="org2972a0c"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org1740a4a" class="outline-4">
|
||||
<h4 id="org1740a4a"><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-org1132863" class="outline-4">
|
||||
<h4 id="org1132863"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org21b1505" class="outline-4">
|
||||
<h4 id="org21b1505"><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-org4f73bed" class="outline-3">
|
||||
<h3 id="org4f73bed"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgccf5a66" class="outline-3">
|
||||
<h3 id="orgccf5a66"><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-orgec85452" class="outline-4">
|
||||
<h4 id="orgec85452"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgfa4f50a" class="outline-4">
|
||||
<h4 id="orgfa4f50a"><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-org9353f8c" class="outline-4">
|
||||
<h4 id="org9353f8c"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orga6f3490" class="outline-4">
|
||||
<h4 id="orga6f3490"><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-org4b94db1" class="outline-4">
|
||||
<h4 id="org4b94db1"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgbde83b8" class="outline-4">
|
||||
<h4 id="orgbde83b8"><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-orge8cc17c" class="outline-4">
|
||||
<h4 id="orge8cc17c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org3c4eeb0" class="outline-4">
|
||||
<h4 id="org3c4eeb0"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga547b1d" class="outline-4">
|
||||
<h4 id="orga547b1d"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org42c1c38" class="outline-4">
|
||||
<h4 id="org42c1c38"><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-org83d4a53" class="outline-4">
|
||||
<h4 id="org83d4a53"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgc7f923b" class="outline-4">
|
||||
<h4 id="orgc7f923b"><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-orgbe9be5d" class="outline-4">
|
||||
<h4 id="orgbe9be5d"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgaf33f6a" class="outline-4">
|
||||
<h4 id="orgaf33f6a"><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-org84112ac" class="outline-4">
|
||||
<h4 id="org84112ac"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orge9b8005" class="outline-4">
|
||||
<h4 id="orge9b8005"><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">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c05c17" class="outline-4">
|
||||
<h4 id="org4c05c17"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgc63c38e" class="outline-4">
|
||||
<h4 id="orgc63c38e"><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">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aa62be" class="outline-4">
|
||||
<h4 id="org8aa62be"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org6200a0e" class="outline-4">
|
||||
<h4 id="org6200a0e"><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">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63e30db" class="outline-4">
|
||||
<h4 id="org63e30db"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org4e8dcba" class="outline-4">
|
||||
<h4 id="org4e8dcba"><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">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2c8a59" class="outline-4">
|
||||
<h4 id="orgf2c8a59"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgc869ebd" class="outline-4">
|
||||
<h4 id="orgc869ebd"><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">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org030fd0c" class="outline-4">
|
||||
<h4 id="org030fd0c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgea091fe" class="outline-4">
|
||||
<h4 id="orgea091fe"><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">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b7b219" class="outline-4">
|
||||
<h4 id="org2b7b219"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org4598f70" class="outline-4">
|
||||
<h4 id="org4598f70"><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">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org109eed2" class="outline-3">
|
||||
<h3 id="org109eed2"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga0fc7e0" class="outline-3">
|
||||
<h3 id="orga0fc7e0"><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.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb282a3d" class="outline-4">
|
||||
<h4 id="orgb282a3d"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org88cd7d6" class="outline-4">
|
||||
<h4 id="org88cd7d6"><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;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7996f7a" class="outline-4">
|
||||
<h4 id="org7996f7a"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org7ff2086" class="outline-4">
|
||||
<h4 id="org7ff2086"><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">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8baf3b" class="outline-3">
|
||||
<h3 id="orga8baf3b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org6e53fec" class="outline-3">
|
||||
<h3 id="org6e53fec"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgeebea51" class="outline-2">
|
||||
<h2 id="orgeebea51"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org7f50e38" class="outline-2">
|
||||
<h2 id="org7f50e38"><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>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd335b7" class="outline-2">
|
||||
<h2 id="orgcd335b7"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgc587376" class="outline-2">
|
||||
<h2 id="orgc587376"><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
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c3a806" class="outline-4">
|
||||
<h4 id="org0c3a806"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgc491a75" class="outline-4">
|
||||
<h4 id="orgc491a75"><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>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7a595f" class="outline-4">
|
||||
<h4 id="orgb7a595f"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgf113b10" class="outline-4">
|
||||
<h4 id="orgf113b10"><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>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3153bd9" class="outline-4">
|
||||
<h4 id="org3153bd9"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgd101408" class="outline-4">
|
||||
<h4 id="orgd101408"><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>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc97de21" class="outline-4">
|
||||
<h4 id="orgc97de21"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgd4a1b8f" class="outline-4">
|
||||
<h4 id="orgd4a1b8f"><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>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-09 Fri 10:20 -->
|
||||
<!-- 2022-12-20 Tue 10:37 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org73ec06c">1. Verificarlo probes</a>
|
||||
<li><a href="#org17e432c">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org41e7791">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org538df68">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orge2be360">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org834f6e5">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org027bc7b">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3df9e36">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org96cc817">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org14f26b4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga1643c3">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2ea38de">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="#orgf6e10d1">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orge6ac324">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73ec06c" class="outline-2">
|
||||
<h2 id="org73ec06c"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org17e432c" class="outline-2">
|
||||
<h2 id="org17e432c"><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-org41e7791" class="outline-3">
|
||||
<h3 id="org41e7791"><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-org3df9e36" class="outline-3">
|
||||
<h3 id="org3df9e36"><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-org538df68" class="outline-3">
|
||||
<h3 id="org538df68"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org96cc817" class="outline-3">
|
||||
<h3 id="org96cc817"><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-orge2be360" class="outline-3">
|
||||
<h3 id="orge2be360"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org14f26b4" class="outline-3">
|
||||
<h3 id="org14f26b4"><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-org834f6e5" class="outline-3">
|
||||
<h3 id="org834f6e5"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orga1643c3" class="outline-3">
|
||||
<h3 id="orga1643c3"><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-org027bc7b" class="outline-3">
|
||||
<h3 id="org027bc7b"><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-org2ea38de" class="outline-3">
|
||||
<h3 id="org2ea38de"><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-orgf6e10d1" class="outline-2">
|
||||
<h2 id="orgf6e10d1"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orge6ac324" class="outline-2">
|
||||
<h2 id="orge6ac324"><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: 2022-12-09 Fri 10:20</p>
|
||||
<p class="date">Created: 2022-12-20 Tue 10:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user