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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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<!-- 2022-11-18 Fri 13:16 -->
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<!-- 2022-11-24 Thu 15:22 -->
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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: 2022-11-18 Fri 13:16</p>
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||||
<p class="date">Created: 2022-11-24 Thu 15:22</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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<!-- 2022-11-18 Fri 13:16 -->
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||||
<!-- 2022-11-24 Thu 15:22 -->
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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>
|
||||
@ -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>
|
||||
<li><a href="#org01a8546">1. Installing QMCkl</a>
|
||||
<li><a href="#org076bb8f">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org56250ea">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org02536c9">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org6a58946">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org91f233e">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2001314">2. Using QMCkl</a></li>
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||||
<li><a href="#orgc3757fb">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgd6e98ff">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc2474d8">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgdaf5baf">3.1. Literate programming</a></li>
|
||||
<li><a href="#org9ad5f3e">3.2. Source code editing</a></li>
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||||
<li><a href="#org7045199">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org636b177">3.4. Coding rules</a></li>
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||||
<li><a href="#org1ff9513">3.5. Design of the library</a></li>
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||||
<li><a href="#org601aa84">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgfe40593">3.7. Application programming interface</a></li>
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||||
<li><a href="#org5ab77d2">3.8. Global state</a></li>
|
||||
<li><a href="#orgd7c3313">3.9. Headers</a></li>
|
||||
<li><a href="#org54124ad">3.10. Low-level functions</a></li>
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||||
<li><a href="#org82c5898">3.11. High-level functions</a></li>
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||||
<li><a href="#org6ec3db9">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org63ad49d">3.13. Algorithms</a></li>
|
||||
<li><a href="#org81860ef">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgb834fb7">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgb0fe968">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgfae9aa7">3.4. Coding rules</a></li>
|
||||
<li><a href="#org8a89412">3.5. Design of the library</a></li>
|
||||
<li><a href="#org619f003">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org50f25ae">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgb3af77f">3.8. Global state</a></li>
|
||||
<li><a href="#org420e0b7">3.9. Headers</a></li>
|
||||
<li><a href="#org0acf6ca">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org33b0a06">3.11. High-level functions</a></li>
|
||||
<li><a href="#orga89b2e0">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org02cbfa0">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-org01a8546" class="outline-2">
|
||||
<h2 id="org01a8546"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org076bb8f" class="outline-2">
|
||||
<h2 id="org076bb8f"><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>
|
||||
The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-org56250ea" class="outline-3">
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||||
<h3 id="org56250ea"><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-org6a58946" class="outline-3">
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||||
<h3 id="org6a58946"><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-org02536c9" class="outline-3">
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||||
<h3 id="org02536c9"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org91f233e" class="outline-3">
|
||||
<h3 id="org91f233e"><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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||||
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<div id="outline-container-org2001314" class="outline-2">
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<h2 id="org2001314"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgd6e98ff" class="outline-2">
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<h2 id="orgd6e98ff"><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-orgc3757fb" class="outline-2">
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<h2 id="orgc3757fb"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgc2474d8" class="outline-2">
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||||
<h2 id="orgc2474d8"><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-orgdaf5baf" class="outline-3">
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<h3 id="orgdaf5baf"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org81860ef" class="outline-3">
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||||
<h3 id="org81860ef"><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-org9ad5f3e" class="outline-3">
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<h3 id="org9ad5f3e"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgb834fb7" class="outline-3">
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||||
<h3 id="orgb834fb7"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div class="outline-text-3" id="text-3-2">
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||||
<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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||||
@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org7045199" class="outline-3">
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||||
<h3 id="org7045199"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orgb0fe968" class="outline-3">
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||||
<h3 id="orgb0fe968"><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-org636b177" class="outline-3">
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||||
<h3 id="org636b177"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgfae9aa7" class="outline-3">
|
||||
<h3 id="orgfae9aa7"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org1ff9513" class="outline-3">
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||||
<h3 id="org1ff9513"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org8a89412" class="outline-3">
|
||||
<h3 id="org8a89412"><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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||||
|
||||
<div id="outline-container-org601aa84" class="outline-3">
|
||||
<h3 id="org601aa84"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org619f003" class="outline-3">
|
||||
<h3 id="org619f003"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-orgfe40593" class="outline-3">
|
||||
<h3 id="orgfe40593"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org50f25ae" class="outline-3">
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||||
<h3 id="org50f25ae"><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>
|
||||
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-org5ab77d2" class="outline-3">
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||||
<h3 id="org5ab77d2"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgb3af77f" class="outline-3">
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||||
<h3 id="orgb3af77f"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<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="orga350aea">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org34362ba">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgd7c3313" class="outline-3">
|
||||
<h3 id="orgd7c3313"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org420e0b7" class="outline-3">
|
||||
<h3 id="org420e0b7"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54124ad" class="outline-3">
|
||||
<h3 id="org54124ad"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org0acf6ca" class="outline-3">
|
||||
<h3 id="org0acf6ca"><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="#orga350aea"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org34362ba"><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-org82c5898" class="outline-3">
|
||||
<h3 id="org82c5898"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org33b0a06" class="outline-3">
|
||||
<h3 id="org33b0a06"><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-org6ec3db9" class="outline-3">
|
||||
<h3 id="org6ec3db9"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orga89b2e0" class="outline-3">
|
||||
<h3 id="orga89b2e0"><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="#orga350aea"><code>context</code></a> variable.
|
||||
specified in the <a href="#org34362ba"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63ad49d" class="outline-3">
|
||||
<h3 id="org63ad49d"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org02cbfa0" class="outline-3">
|
||||
<h3 id="org02cbfa0"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<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="#org0d0c9db">1. Introduction</a></li>
|
||||
<li><a href="#org98b8644">2. Context</a>
|
||||
<li><a href="#org7372e00">1. Introduction</a></li>
|
||||
<li><a href="#orge8f25c8">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org26bfb3c">2.1. Constant data</a>
|
||||
<li><a href="#org183b9bf">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org55413fd">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org12ed46f">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org54c2b88">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org327dcff">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgef56a0c">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd6f0a79">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab94929">2.1.2. Access functions</a>
|
||||
<li><a href="#org542c51e">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org909e610">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org14db991">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org0ad6fa6">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6fb8191">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf749f0d">2.2. Computed data</a>
|
||||
<li><a href="#org330bc55">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org5716464">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org57d8afa">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org2101e44">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org9319360">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgc78bc5c">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9e2b7a4">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58b24f1">3. Radial part</a>
|
||||
<li><a href="#orgffeef98">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org8bd8e35">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org4e7b426">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9e5c357">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgee307c6">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org495c585">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org3ad802e">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2eaadf2">4. Polynomial part</a>
|
||||
<li><a href="#org6030621">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf14794a">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge511939">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org70947c1">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org8208a7d">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10ac589">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgef7af5b">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orga2ab5f1">5.1. Values only</a>
|
||||
<li><a href="#org351d26e">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org73b327b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5101ab2">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org573d5ec">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org1b2c44c">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3a1187a">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org9ff8a0d">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe4b2ed">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgcf466eb">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf11741b">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org1945ad7">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgada78df">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org1056c65">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgdee262f">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgadcbbc4">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-org0d0c9db" class="outline-2">
|
||||
<h2 id="org0d0c9db"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org7372e00" class="outline-2">
|
||||
<h2 id="org7372e00"><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-org98b8644" class="outline-2">
|
||||
<h2 id="org98b8644"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orge8f25c8" class="outline-2">
|
||||
<h2 id="orge8f25c8"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org26bfb3c" class="outline-3">
|
||||
<h3 id="org26bfb3c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org183b9bf" class="outline-3">
|
||||
<h3 id="org183b9bf"><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="orgeace412" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72fc63e" 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="orgb0b40c6"><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="org48a16c4"><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="org8668472"><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="org4aeab68"><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-org55413fd" class="outline-4">
|
||||
<h4 id="org55413fd"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org12ed46f" class="outline-4">
|
||||
<h4 id="org12ed46f"><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="#org98b8644">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge8f25c8">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54c2b88" class="outline-5">
|
||||
<h5 id="org54c2b88"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgef56a0c" class="outline-5">
|
||||
<h5 id="orgef56a0c"><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-org327dcff" class="outline-5">
|
||||
<h5 id="org327dcff"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgd6f0a79" class="outline-5">
|
||||
<h5 id="orgd6f0a79"><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-orgab94929" class="outline-4">
|
||||
<h4 id="orgab94929"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org542c51e" class="outline-4">
|
||||
<h4 id="org542c51e"><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="#org98b8644">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge8f25c8">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org909e610" class="outline-5">
|
||||
<h5 id="org909e610"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org0ad6fa6" class="outline-5">
|
||||
<h5 id="org0ad6fa6"><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-org14db991" class="outline-5">
|
||||
<h5 id="org14db991"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6fb8191" class="outline-5">
|
||||
<h5 id="org6fb8191"><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-orgf749f0d" class="outline-3">
|
||||
<h3 id="orgf749f0d"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org330bc55" class="outline-3">
|
||||
<h3 id="org330bc55"><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-org5716464" class="outline-4">
|
||||
<h4 id="org5716464"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org9319360" class="outline-4">
|
||||
<h4 id="org9319360"><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-org57d8afa" class="outline-4">
|
||||
<h4 id="org57d8afa"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgc78bc5c" class="outline-4">
|
||||
<h4 id="orgc78bc5c"><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-org2101e44" class="outline-4">
|
||||
<h4 id="org2101e44"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org9e2b7a4" class="outline-4">
|
||||
<h4 id="org9e2b7a4"><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="#org4e7b426">3.2</a>.
|
||||
See section <a href="#org495c585">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1508,7 +1508,7 @@ See section <a href="#org4e7b426">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org9e5c357">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org3ad802e">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1522,7 +1522,7 @@ evaluated at the current coordinates. See section <a href="#org9e5c357">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="#org10ac589">5</a>.
|
||||
See section <a href="#orgef7af5b">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="#org10ac589">5</a>.
|
||||
the current coordinates. See section <a href="#orgef7af5b">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1566,12 +1566,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58b24f1" class="outline-2">
|
||||
<h2 id="org58b24f1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgffeef98" class="outline-2">
|
||||
<h2 id="orgffeef98"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org8bd8e35" class="outline-3">
|
||||
<h3 id="org8bd8e35"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgee307c6" class="outline-3">
|
||||
<h3 id="orgee307c6"><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-org4e7b426" class="outline-3">
|
||||
<h3 id="org4e7b426"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org495c585" class="outline-3">
|
||||
<h3 id="org495c585"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org9e2dadf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org825e0d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1904,10 +1904,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5c357" class="outline-3">
|
||||
<h3 id="org9e5c357"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org3ad802e" class="outline-3">
|
||||
<h3 id="org3ad802e"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org355a97d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7da6887" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2159,8 +2159,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2eaadf2" class="outline-2">
|
||||
<h2 id="org2eaadf2"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org6030621" class="outline-2">
|
||||
<h2 id="org6030621"><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-orgf14794a" class="outline-3">
|
||||
<h3 id="orgf14794a"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org70947c1" class="outline-3">
|
||||
<h3 id="org70947c1"><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="org998ffed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5a27fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2331,8 +2331,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge511939" class="outline-3">
|
||||
<h3 id="orge511939"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org8208a7d" class="outline-3">
|
||||
<h3 id="org8208a7d"><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="org8c9a5b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a7803e" 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-org10ac589" class="outline-2">
|
||||
<h2 id="org10ac589"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgef7af5b" class="outline-2">
|
||||
<h2 id="orgef7af5b"><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-orga2ab5f1" class="outline-3">
|
||||
<h3 id="orga2ab5f1"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org351d26e" class="outline-3">
|
||||
<h3 id="org351d26e"><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-org73b327b" class="outline-4">
|
||||
<h4 id="org73b327b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org1b2c44c" class="outline-4">
|
||||
<h4 id="org1b2c44c"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orga7b4d5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2bb4b4e" 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-org5101ab2" class="outline-4">
|
||||
<h4 id="org5101ab2"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3a1187a" class="outline-4">
|
||||
<h4 id="org3a1187a"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org363e9e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf3486ba" 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-org573d5ec" class="outline-4">
|
||||
<h4 id="org573d5ec"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org9ff8a0d" class="outline-4">
|
||||
<h4 id="org9ff8a0d"><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-orgbe4b2ed" class="outline-3">
|
||||
<h3 id="orgbe4b2ed"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgcf466eb" class="outline-3">
|
||||
<h3 id="orgcf466eb"><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-orgf11741b" class="outline-4">
|
||||
<h4 id="orgf11741b"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org1056c65" class="outline-4">
|
||||
<h4 id="org1056c65"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgaf6bb96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgec0f466" 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-org1945ad7" class="outline-4">
|
||||
<h4 id="org1945ad7"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgdee262f" class="outline-4">
|
||||
<h4 id="orgdee262f"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgcabbc92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbc1196" 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-orgada78df" class="outline-4">
|
||||
<h4 id="orgada78df"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgadcbbc4" class="outline-4">
|
||||
<h4 id="orgadcbbc4"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:23</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#orge962e08">-</a></li>
|
||||
<li><a href="#org58f1086">1. Data types</a>
|
||||
<li><a href="#org3e528e2">-</a></li>
|
||||
<li><a href="#org5be21d3">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8dae86">1.1. Vector</a></li>
|
||||
<li><a href="#org7dba84c">1.2. Matrix</a></li>
|
||||
<li><a href="#org1cb77e6">1.3. Tensor</a></li>
|
||||
<li><a href="#org81d256b">1.4. Reshaping</a>
|
||||
<li><a href="#org1807703">1.1. Vector</a></li>
|
||||
<li><a href="#orgb97ce05">1.2. Matrix</a></li>
|
||||
<li><a href="#org3b275cd">1.3. Tensor</a></li>
|
||||
<li><a href="#orgdcd2a6c">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2cb815">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org843ff98">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org14fefab">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgbba85e3">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8b22e24">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org6a28e3d">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org85181c5">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org36fbc9b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org3ea329b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgefa07e8">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org1d4341b">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org528aa29">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org946a2e5">1.5. Access macros</a></li>
|
||||
<li><a href="#orgd0983fc">1.6. Set all elements</a>
|
||||
<li><a href="#orgc3b379d">1.5. Access macros</a></li>
|
||||
<li><a href="#orgda7c54a">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org488b912">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7f6180d">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org827da9d">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org24affca">1.6.1. Vector</a></li>
|
||||
<li><a href="#org734c3b0">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org7782f00">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fefdf7">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org77664af">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b50b6d">2. Matrix operations</a>
|
||||
<li><a href="#org605ca75">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org3f3b9b0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org0414859">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org1a06f83">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6ad52ea">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc0f08da">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org244ef13">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4b3dfe5">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org4a31502">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org8d3d371">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org12bda98">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge438da7">2.5.1. C interface</a></li>
|
||||
<li><a href="#org03f7cb0">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d244a0">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgbf66425">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge962e08" class="outline-2">
|
||||
<h2 id="orge962e08">-</h2>
|
||||
<div class="outline-text-2" id="text-orge962e08">
|
||||
<div id="outline-container-org3e528e2" class="outline-2">
|
||||
<h2 id="org3e528e2">-</h2>
|
||||
<div class="outline-text-2" id="text-org3e528e2">
|
||||
<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-org58f1086" class="outline-2">
|
||||
<h2 id="org58f1086"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org5be21d3" class="outline-2">
|
||||
<h2 id="org5be21d3"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd8dae86" class="outline-3">
|
||||
<h3 id="orgd8dae86"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org1807703" class="outline-3">
|
||||
<h3 id="org1807703"><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-org7dba84c" class="outline-3">
|
||||
<h3 id="org7dba84c"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgb97ce05" class="outline-3">
|
||||
<h3 id="orgb97ce05"><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-org1cb77e6" class="outline-3">
|
||||
<h3 id="org1cb77e6"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org3b275cd" class="outline-3">
|
||||
<h3 id="org3b275cd"><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-org81d256b" class="outline-3">
|
||||
<h3 id="org81d256b"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgdcd2a6c" class="outline-3">
|
||||
<h3 id="orgdcd2a6c"><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-orgf2cb815" class="outline-4">
|
||||
<h4 id="orgf2cb815"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org85181c5" class="outline-4">
|
||||
<h4 id="org85181c5"><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-org843ff98" class="outline-4">
|
||||
<h4 id="org843ff98"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org36fbc9b" class="outline-4">
|
||||
<h4 id="org36fbc9b"><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-org14fefab" class="outline-4">
|
||||
<h4 id="org14fefab"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org3ea329b" class="outline-4">
|
||||
<h4 id="org3ea329b"><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-orgbba85e3" class="outline-4">
|
||||
<h4 id="orgbba85e3"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgefa07e8" class="outline-4">
|
||||
<h4 id="orgefa07e8"><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-org8b22e24" class="outline-4">
|
||||
<h4 id="org8b22e24"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org1d4341b" class="outline-4">
|
||||
<h4 id="org1d4341b"><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-org6a28e3d" class="outline-4">
|
||||
<h4 id="org6a28e3d"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org528aa29" class="outline-4">
|
||||
<h4 id="org528aa29"><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-org946a2e5" class="outline-3">
|
||||
<h3 id="org946a2e5"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgc3b379d" class="outline-3">
|
||||
<h3 id="orgc3b379d"><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-orgd0983fc" class="outline-3">
|
||||
<h3 id="orgd0983fc"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgda7c54a" class="outline-3">
|
||||
<h3 id="orgda7c54a"><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-org488b912" class="outline-4">
|
||||
<h4 id="org488b912"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org24affca" class="outline-4">
|
||||
<h4 id="org24affca"><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-org7f6180d" class="outline-4">
|
||||
<h4 id="org7f6180d"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org734c3b0" class="outline-4">
|
||||
<h4 id="org734c3b0"><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-org827da9d" class="outline-4">
|
||||
<h4 id="org827da9d"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org7782f00" class="outline-4">
|
||||
<h4 id="org7782f00"><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-org6fefdf7" class="outline-3">
|
||||
<h3 id="org6fefdf7"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org77664af" class="outline-3">
|
||||
<h3 id="org77664af"><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-org9b50b6d" class="outline-2">
|
||||
<h2 id="org9b50b6d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org605ca75" class="outline-2">
|
||||
<h2 id="org605ca75"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3f3b9b0" class="outline-3">
|
||||
<h3 id="org3f3b9b0"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org244ef13" class="outline-3">
|
||||
<h3 id="org244ef13"><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="org3e32d5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5fae2af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1025,8 +1025,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0414859" class="outline-3">
|
||||
<h3 id="org0414859"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org4b3dfe5" class="outline-3">
|
||||
<h3 id="org4b3dfe5"><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="org25f4b25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd4864a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1221,8 +1221,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a06f83" class="outline-3">
|
||||
<h3 id="org1a06f83"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org4a31502" class="outline-3">
|
||||
<h3 id="org4a31502"><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="org7d7bb52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1330f03" 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-org6ad52ea" class="outline-3">
|
||||
<h3 id="org6ad52ea"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org8d3d371" class="outline-3">
|
||||
<h3 id="org8d3d371"><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="orgd7e165c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org153e811" 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-orgc0f08da" class="outline-3">
|
||||
<h3 id="orgc0f08da"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org12bda98" class="outline-3">
|
||||
<h3 id="org12bda98"><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="orgc54d160" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb2f28bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1676,13 +1676,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge438da7" class="outline-4">
|
||||
<h4 id="orge438da7"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org03f7cb0" class="outline-4">
|
||||
<h4 id="org03f7cb0"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d244a0" class="outline-3">
|
||||
<h3 id="org8d244a0"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgbf66425" class="outline-3">
|
||||
<h3 id="orgbf66425"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#orgcb5cfb3">1. Context handling</a>
|
||||
<li><a href="#orgf6ad246">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgecad597">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc40edb2">1.2. Creation</a></li>
|
||||
<li><a href="#org41154af">1.3. Locking</a></li>
|
||||
<li><a href="#orgf78cd45">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org9bfd6c3">1.5. Destroy</a></li>
|
||||
<li><a href="#orge3ccec2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd021228">1.2. Creation</a></li>
|
||||
<li><a href="#orgf6666a5">1.3. Locking</a></li>
|
||||
<li><a href="#org5731154">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgc185a7e">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb5cfb3" class="outline-2">
|
||||
<h2 id="orgcb5cfb3"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgf6ad246" class="outline-2">
|
||||
<h2 id="orgf6ad246"><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="orgf2abe13"><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="org1ea16df"><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>
|
||||
@ -369,9 +369,17 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecad597" class="outline-3">
|
||||
<h3 id="orgecad597"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge3ccec2" class="outline-3">
|
||||
<h3 id="orge3ccec2"><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
|
||||
add specific things to the context. For example a GPU implementation
|
||||
of QMCkl will need to store the device ID in the context, and this
|
||||
can be made by creating a private data structure containing all
|
||||
GPU-specific data, including the device ID.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
by a pointer is a valid context. This allows to check that even if
|
||||
@ -398,7 +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="#orgc40edb2"><code>qmckl_context_create</code></a> <a href="#org9bfd6c3"><code>qmckl_context_destroy</code></a> and <a href="#orgf78cd45"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgd021228"><code>qmckl_context_create</code></a> <a href="#orgc185a7e"><code>qmckl_context_destroy</code></a> and <a href="#org5731154"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -419,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc40edb2" class="outline-3">
|
||||
<h3 id="orgc40edb2"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgd021228" class="outline-3">
|
||||
<h3 id="orgd021228"><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.
|
||||
@ -437,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org41154af" class="outline-3">
|
||||
<h3 id="org41154af"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgf6666a5" class="outline-3">
|
||||
<h3 id="orgf6666a5"><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
|
||||
@ -454,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf78cd45" class="outline-3">
|
||||
<h3 id="orgf78cd45"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org5731154" class="outline-3">
|
||||
<h3 id="org5731154"><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
|
||||
@ -463,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9bfd6c3" class="outline-3">
|
||||
<h3 id="org9bfd6c3"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgc185a7e" class="outline-3">
|
||||
<h3 id="orgc185a7e"><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.
|
||||
@ -482,7 +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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#org53340d6">1. Context</a>
|
||||
<li><a href="#org14467aa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc37ca86">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf92112a">1.2. Access functions</a></li>
|
||||
<li><a href="#org3c1ac07">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org42aed70">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8577b93">1.5. Test</a></li>
|
||||
<li><a href="#orgff2468a">1.1. Data structure</a></li>
|
||||
<li><a href="#orga125a2d">1.2. Access functions</a></li>
|
||||
<li><a href="#org8a9ea05">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org45a400a">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org36554ff">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1448002">2. Computation</a>
|
||||
<li><a href="#org6f6f7c0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2d9466">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgb6f16f4">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org0cdda86">2.1.1. Get</a></li>
|
||||
<li><a href="#org0bb5d8d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9327a7d">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org5985b3b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd30ff37">2.1.5. Test</a></li>
|
||||
<li><a href="#org7d5e975">2.1.1. Get</a></li>
|
||||
<li><a href="#orga6f72db">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd8e299a">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org9c4996c">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8abc2df">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f03aa0">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org30edc6c">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org0752876">2.2.1. Get</a></li>
|
||||
<li><a href="#org8dec6f7">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6be4a69">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org83d0445">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org3ec397a">2.2.1. Get</a></li>
|
||||
<li><a href="#org683a943">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdb4d279">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org820d175">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-org53340d6" class="outline-2">
|
||||
<h2 id="org53340d6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org14467aa" class="outline-2">
|
||||
<h2 id="org14467aa"><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-orgc37ca86" class="outline-3">
|
||||
<h3 id="orgc37ca86"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgff2468a" class="outline-3">
|
||||
<h3 id="orgff2468a"><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-orgf92112a" class="outline-3">
|
||||
<h3 id="orgf92112a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga125a2d" class="outline-3">
|
||||
<h3 id="orga125a2d"><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-org3c1ac07" class="outline-3">
|
||||
<h3 id="org3c1ac07"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8a9ea05" class="outline-3">
|
||||
<h3 id="org8a9ea05"><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-org42aed70" class="outline-3">
|
||||
<h3 id="org42aed70"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org45a400a" class="outline-3">
|
||||
<h3 id="org45a400a"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org8577b93" class="outline-3">
|
||||
<h3 id="org8577b93"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org36554ff" class="outline-3">
|
||||
<h3 id="org36554ff"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1448002" class="outline-2">
|
||||
<h2 id="org1448002"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6f6f7c0" class="outline-2">
|
||||
<h2 id="org6f6f7c0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc2d9466" class="outline-3">
|
||||
<h3 id="orgc2d9466"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgb6f16f4" class="outline-3">
|
||||
<h3 id="orgb6f16f4"><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-org0cdda86" class="outline-4">
|
||||
<h4 id="org0cdda86"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7d5e975" class="outline-4">
|
||||
<h4 id="org7d5e975"><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-org0bb5d8d" class="outline-4">
|
||||
<h4 id="org0bb5d8d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga6f72db" class="outline-4">
|
||||
<h4 id="orga6f72db"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9327a7d" class="outline-4">
|
||||
<h4 id="org9327a7d"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgd8e299a" class="outline-4">
|
||||
<h4 id="orgd8e299a"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org4f4986f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6e43fd" 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-org5985b3b" class="outline-4">
|
||||
<h4 id="org5985b3b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org9c4996c" class="outline-4">
|
||||
<h4 id="org9c4996c"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orge5751f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b38618" 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-orgd30ff37" class="outline-4">
|
||||
<h4 id="orgd30ff37"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org8abc2df" class="outline-4">
|
||||
<h4 id="org8abc2df"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f03aa0" class="outline-3">
|
||||
<h3 id="org8f03aa0"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org30edc6c" class="outline-3">
|
||||
<h3 id="org30edc6c"><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-org0752876" class="outline-4">
|
||||
<h4 id="org0752876"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3ec397a" class="outline-4">
|
||||
<h4 id="org3ec397a"><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-org8dec6f7" class="outline-4">
|
||||
<h4 id="org8dec6f7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org683a943" class="outline-4">
|
||||
<h4 id="org683a943"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6be4a69" class="outline-4">
|
||||
<h4 id="org6be4a69"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgdb4d279" class="outline-4">
|
||||
<h4 id="orgdb4d279"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orga25e043" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4510038" 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-org83d0445" class="outline-4">
|
||||
<h4 id="org83d0445"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org820d175" class="outline-4">
|
||||
<h4 id="org820d175"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org64b443b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbb0a1f9" 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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#orgb3c8bce">1. Squared distance</a>
|
||||
<li><a href="#orge76b999">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga08b913">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org8d11efc">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7bb8faa">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgd283013">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org700ac6e">2. Distance</a>
|
||||
<li><a href="#org19034ec">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd5a894">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org944f9ce">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8e3594b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7b38fcd">2.1.2. C header</a></li>
|
||||
<li><a href="#org0899471">2.1.3. Source</a></li>
|
||||
<li><a href="#org6e150af">2.1.4. Performance</a></li>
|
||||
<li><a href="#org2478963">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9038eec">2.1.2. C header</a></li>
|
||||
<li><a href="#org3fe21f2">2.1.3. Source</a></li>
|
||||
<li><a href="#orge663ed5">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5582fcb">3. Rescaled Distance</a>
|
||||
<li><a href="#orgb9f2590">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5590e70">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org590ded1">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org568c898">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga86bf26">3.1.2. C header</a></li>
|
||||
<li><a href="#org03f4e62">3.1.3. Source</a></li>
|
||||
<li><a href="#org38953eb">3.1.4. Performance</a></li>
|
||||
<li><a href="#org4285d74">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4be0e9a">3.1.2. C header</a></li>
|
||||
<li><a href="#orgcbf1c6a">3.1.3. Source</a></li>
|
||||
<li><a href="#org706db63">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc46d12c">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org83643c6">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org1a62ce4">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgc3801c7">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3c8bce" class="outline-2">
|
||||
<h2 id="orgb3c8bce"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orge76b999" class="outline-2">
|
||||
<h2 id="orge76b999"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga08b913" class="outline-3">
|
||||
<h3 id="orga08b913"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org8d11efc" class="outline-3">
|
||||
<h3 id="org8d11efc"><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="org35caeee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org211ad07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bb8faa" class="outline-4">
|
||||
<h4 id="org7bb8faa"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgd283013" class="outline-4">
|
||||
<h4 id="orgd283013"><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-org700ac6e" class="outline-2">
|
||||
<h2 id="org700ac6e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org19034ec" class="outline-2">
|
||||
<h2 id="org19034ec"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfd5a894" class="outline-3">
|
||||
<h3 id="orgfd5a894"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org944f9ce" class="outline-3">
|
||||
<h3 id="org944f9ce"><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="orgc6ae5a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4caebce" 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-org8e3594b" class="outline-4">
|
||||
<h4 id="org8e3594b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2478963" class="outline-4">
|
||||
<h4 id="org2478963"><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-org7b38fcd" class="outline-4">
|
||||
<h4 id="org7b38fcd"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9038eec" class="outline-4">
|
||||
<h4 id="org9038eec"><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-org0899471" class="outline-4">
|
||||
<h4 id="org0899471"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org3fe21f2" class="outline-4">
|
||||
<h4 id="org3fe21f2"><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-org6e150af" class="outline-4">
|
||||
<h4 id="org6e150af"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge663ed5" class="outline-4">
|
||||
<h4 id="orge663ed5"><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-org5582fcb" class="outline-2">
|
||||
<h2 id="org5582fcb"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgb9f2590" class="outline-2">
|
||||
<h2 id="orgb9f2590"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org5590e70" class="outline-3">
|
||||
<h3 id="org5590e70"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org590ded1" class="outline-3">
|
||||
<h3 id="org590ded1"><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="org09cd591" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge253152" 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-org568c898" class="outline-4">
|
||||
<h4 id="org568c898"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4285d74" class="outline-4">
|
||||
<h4 id="org4285d74"><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-orga86bf26" class="outline-4">
|
||||
<h4 id="orga86bf26"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4be0e9a" class="outline-4">
|
||||
<h4 id="org4be0e9a"><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-org03f4e62" class="outline-4">
|
||||
<h4 id="org03f4e62"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgcbf1c6a" class="outline-4">
|
||||
<h4 id="orgcbf1c6a"><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-org38953eb" class="outline-4">
|
||||
<h4 id="org38953eb"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org706db63" class="outline-4">
|
||||
<h4 id="org706db63"><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-orgc46d12c" class="outline-2">
|
||||
<h2 id="orgc46d12c"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org83643c6" class="outline-2">
|
||||
<h2 id="org83643c6"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org1a62ce4" class="outline-3">
|
||||
<h3 id="org1a62ce4"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgc3801c7" class="outline-3">
|
||||
<h3 id="orgc3801c7"><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="org721b42d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71ff3dc" 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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#orgdf33d91">1. Context</a>
|
||||
<li><a href="#org5d64478">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge83bc79">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf92d9fe">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb6952ef">1.3. Access functions</a>
|
||||
<li><a href="#org22446d0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaca2815">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org5e8ff66">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org03da321">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org89be9c6">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org323d5b0">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgd3e1248">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgeae0b01">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org43f7772">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged6096d">1.4. Test</a></li>
|
||||
<li><a href="#org622cb51">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf70c237">2. Computation</a>
|
||||
<li><a href="#org65b9c51">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4cea2b6">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgfeea640">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1101420">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdd5ff7e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org59e92a4">2.1.3. Test</a></li>
|
||||
<li><a href="#orgec99fad">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf0d90f1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org98e8143">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51c4cec">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orge9ecd4e">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org1d0c2c2">2.2.1. Get</a></li>
|
||||
<li><a href="#org0479fe3">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgac07609">2.2.3. Test</a></li>
|
||||
<li><a href="#org71010ae">2.2.1. Get</a></li>
|
||||
<li><a href="#org6b56698">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga0e12c8">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe92c71">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org4ee88e5">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfe21f8">2.3.1. Get</a></li>
|
||||
<li><a href="#org3296d6f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org8c20df1">2.3.3. Test</a></li>
|
||||
<li><a href="#orgaa8af34">2.3.1. Get</a></li>
|
||||
<li><a href="#org23b6a1f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org45117aa">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9c6d94c">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org0c1a58b">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbc1238">2.4.1. Get</a></li>
|
||||
<li><a href="#org0934896">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4433db8">2.4.3. Test</a></li>
|
||||
<li><a href="#org22b0431">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb82c23e">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd0529ce">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc381b1">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orge84c194">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf33d91" class="outline-2">
|
||||
<h2 id="orgdf33d91"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5d64478" class="outline-2">
|
||||
<h2 id="org5d64478"><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-orge83bc79" class="outline-3">
|
||||
<h3 id="orge83bc79"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org22446d0" class="outline-3">
|
||||
<h3 id="org22446d0"><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-orgf92d9fe" class="outline-3">
|
||||
<h3 id="orgf92d9fe"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgaca2815" class="outline-3">
|
||||
<h3 id="orgaca2815"><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-orgb6952ef" class="outline-3">
|
||||
<h3 id="orgb6952ef"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org5e8ff66" class="outline-3">
|
||||
<h3 id="org5e8ff66"><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-org03da321" class="outline-4">
|
||||
<h4 id="org03da321"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgd3e1248" class="outline-4">
|
||||
<h4 id="orgd3e1248"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89be9c6" class="outline-4">
|
||||
<h4 id="org89be9c6"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgeae0b01" class="outline-4">
|
||||
<h4 id="orgeae0b01"><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-org323d5b0" class="outline-4">
|
||||
<h4 id="org323d5b0"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org43f7772" class="outline-4">
|
||||
<h4 id="org43f7772"><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-orged6096d" class="outline-3">
|
||||
<h3 id="orged6096d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org622cb51" class="outline-3">
|
||||
<h3 id="org622cb51"><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-orgf70c237" class="outline-2">
|
||||
<h2 id="orgf70c237"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org65b9c51" class="outline-2">
|
||||
<h2 id="org65b9c51"><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-org4cea2b6" class="outline-3">
|
||||
<h3 id="org4cea2b6"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgfeea640" class="outline-3">
|
||||
<h3 id="orgfeea640"><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-org1101420" class="outline-4">
|
||||
<h4 id="org1101420"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgec99fad" class="outline-4">
|
||||
<h4 id="orgec99fad"><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-orgdd5ff7e" class="outline-4">
|
||||
<h4 id="orgdd5ff7e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf0d90f1" class="outline-4">
|
||||
<h4 id="orgf0d90f1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org404d9f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84c72fe" 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-org59e92a4" class="outline-4">
|
||||
<h4 id="org59e92a4"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org98e8143" class="outline-4">
|
||||
<h4 id="org98e8143"><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-org51c4cec" class="outline-3">
|
||||
<h3 id="org51c4cec"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orge9ecd4e" class="outline-3">
|
||||
<h3 id="orge9ecd4e"><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-org1d0c2c2" class="outline-4">
|
||||
<h4 id="org1d0c2c2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org71010ae" class="outline-4">
|
||||
<h4 id="org71010ae"><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-org0479fe3" class="outline-4">
|
||||
<h4 id="org0479fe3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org6b56698" class="outline-4">
|
||||
<h4 id="org6b56698"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org0c2d9d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff5e896" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac07609" class="outline-4">
|
||||
<h4 id="orgac07609"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga0e12c8" class="outline-4">
|
||||
<h4 id="orga0e12c8"><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-orgbe92c71" class="outline-3">
|
||||
<h3 id="orgbe92c71"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org4ee88e5" class="outline-3">
|
||||
<h3 id="org4ee88e5"><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-orgcfe21f8" class="outline-4">
|
||||
<h4 id="orgcfe21f8"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgaa8af34" class="outline-4">
|
||||
<h4 id="orgaa8af34"><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-org3296d6f" class="outline-4">
|
||||
<h4 id="org3296d6f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org23b6a1f" class="outline-4">
|
||||
<h4 id="org23b6a1f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org79c70df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2ca3975" 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-org8c20df1" class="outline-4">
|
||||
<h4 id="org8c20df1"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org45117aa" class="outline-4">
|
||||
<h4 id="org45117aa"><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-org9c6d94c" class="outline-3">
|
||||
<h3 id="org9c6d94c"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org0c1a58b" class="outline-3">
|
||||
<h3 id="org0c1a58b"><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-orgbbc1238" class="outline-4">
|
||||
<h4 id="orgbbc1238"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org22b0431" class="outline-4">
|
||||
<h4 id="org22b0431"><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-org0934896" class="outline-4">
|
||||
<h4 id="org0934896"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb82c23e" class="outline-4">
|
||||
<h4 id="orgb82c23e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org089cd02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda3377b" 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-org4433db8" class="outline-4">
|
||||
<h4 id="org4433db8"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgd0529ce" class="outline-4">
|
||||
<h4 id="orgd0529ce"><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-orgfc381b1" class="outline-3">
|
||||
<h3 id="orgfc381b1"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orge84c194" class="outline-3">
|
||||
<h3 id="orge84c194"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<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="#orgfeed296">-</a></li>
|
||||
<li><a href="#orgb2387b3">1. Decoding errors</a></li>
|
||||
<li><a href="#org6a12351">2. Data structure in context</a></li>
|
||||
<li><a href="#orgae2c11f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgb5a6e89">4. Get the error</a></li>
|
||||
<li><a href="#org97d443f">5. Failing</a></li>
|
||||
<li><a href="#org404f518">6. Last error</a>
|
||||
<li><a href="#orgad45f43">-</a></li>
|
||||
<li><a href="#org2831da4">1. Decoding errors</a></li>
|
||||
<li><a href="#org9918749">2. Data structure in context</a></li>
|
||||
<li><a href="#orgffec026">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org648d665">4. Get the error</a></li>
|
||||
<li><a href="#org1d83720">5. Failing</a></li>
|
||||
<li><a href="#org5bd22a8">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org5d7a33d">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org579e539">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org85a8ffb">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgff1f4de">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org69a7335">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org45b8be0">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfeed296" class="outline-2">
|
||||
<h2 id="orgfeed296">-</h2>
|
||||
<div class="outline-text-2" id="text-orgfeed296">
|
||||
<div id="outline-container-orgad45f43" class="outline-2">
|
||||
<h2 id="orgad45f43">-</h2>
|
||||
<div class="outline-text-2" id="text-orgad45f43">
|
||||
<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="orgb9f9437"><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="org146ce35"><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="orgcf2d6aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4cd0c5" 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-orgb2387b3" class="outline-2">
|
||||
<h2 id="orgb2387b3"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org2831da4" class="outline-2">
|
||||
<h2 id="org2831da4"><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-org6a12351" class="outline-2">
|
||||
<h2 id="org6a12351"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org9918749" class="outline-2">
|
||||
<h2 id="org9918749"><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-orgae2c11f" class="outline-2">
|
||||
<h2 id="orgae2c11f"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgffec026" class="outline-2">
|
||||
<h2 id="orgffec026"><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-orgb5a6e89" class="outline-2">
|
||||
<h2 id="orgb5a6e89"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org648d665" class="outline-2">
|
||||
<h2 id="org648d665"><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-org97d443f" class="outline-2">
|
||||
<h2 id="org97d443f"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org1d83720" class="outline-2">
|
||||
<h2 id="org1d83720"><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-org404f518" class="outline-2">
|
||||
<h2 id="org404f518"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org5bd22a8" class="outline-2">
|
||||
<h2 id="org5bd22a8"><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-org5d7a33d" class="outline-3">
|
||||
<h3 id="org5d7a33d"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org579e539" class="outline-3">
|
||||
<h3 id="org579e539"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85a8ffb" class="outline-2">
|
||||
<h2 id="org85a8ffb"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgff1f4de" class="outline-2">
|
||||
<h2 id="orgff1f4de"><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-org69a7335" class="outline-3">
|
||||
<h3 id="org69a7335"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org45b8be0" class="outline-3">
|
||||
<h3 id="org45b8be0"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:23</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<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="#orgcf487f0">1. Python</a>
|
||||
<li><a href="#orga56603b">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgf45c0de">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org70eb101">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc3499f6">2. Fortran</a>
|
||||
<li><a href="#org0aed7c3">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org0cd0e44">2.1. Checking errors</a></li>
|
||||
<li><a href="#org2eab8ff">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgcc61602">2.1. Checking errors</a></li>
|
||||
<li><a href="#org4339c89">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf487f0" class="outline-2">
|
||||
<h2 id="orgcf487f0"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orga56603b" class="outline-2">
|
||||
<h2 id="orga56603b"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf45c0de" class="outline-3">
|
||||
<h3 id="orgf45c0de"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org70eb101" class="outline-3">
|
||||
<h3 id="org70eb101"><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-orgc3499f6" class="outline-2">
|
||||
<h2 id="orgc3499f6"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org0aed7c3" class="outline-2">
|
||||
<h2 id="org0aed7c3"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0cd0e44" class="outline-3">
|
||||
<h3 id="org0cd0e44"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgcc61602" class="outline-3">
|
||||
<h3 id="orgcc61602"><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="orgd2c7fe8"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgb153fa1"><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-org2eab8ff" class="outline-3">
|
||||
<h3 id="org2eab8ff"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org4339c89" class="outline-3">
|
||||
<h3 id="org4339c89"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:23</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<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="#org76f7964">1. Context</a>
|
||||
<li><a href="#orge0e172a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8007d1f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgee207d9">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc9fb054">1.1. Data structure</a></li>
|
||||
<li><a href="#org2d1666b">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3869944">2. Computation</a>
|
||||
<li><a href="#org5397631">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbcf30c">2.1. Kinetic energy</a>
|
||||
<li><a href="#orga8f736c">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org718d32a">2.1.1. Get</a></li>
|
||||
<li><a href="#org912c2af">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge70f192">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgde28851">2.1.4. Test</a></li>
|
||||
<li><a href="#orgf822fd2">2.1.1. Get</a></li>
|
||||
<li><a href="#org7e374f7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5b29f57">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgebd5ef6">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org269d105">2.2. Potential energy</a>
|
||||
<li><a href="#orge5d17e4">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org73bf434">2.2.1. Get</a></li>
|
||||
<li><a href="#org8902162">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf76e56c">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgeada197">2.2.4. Test</a></li>
|
||||
<li><a href="#orga6fc2ec">2.2.1. Get</a></li>
|
||||
<li><a href="#org3a62c2e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5b9f452">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0a69156">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0cbecb5">2.3. Local energy</a>
|
||||
<li><a href="#org761e024">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1488b8c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb3d914a">2.3.2. Provide</a></li>
|
||||
<li><a href="#org23f7179">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgb8783a5">2.3.4. Test</a></li>
|
||||
<li><a href="#orgac3fe5f">2.3.1. Get</a></li>
|
||||
<li><a href="#org3884129">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5388c47">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org40f2e3b">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb28020c">2.4. Drift vector</a>
|
||||
<li><a href="#org2877ee2">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org1c91ce3">2.4.1. Get</a></li>
|
||||
<li><a href="#org328f6c1">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgfbcd913">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgab49098">2.4.4. Test</a></li>
|
||||
<li><a href="#orgd6e324e">2.4.1. Get</a></li>
|
||||
<li><a href="#org42d8049">2.4.2. Provide</a></li>
|
||||
<li><a href="#org9c4c991">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org1fdffdb">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-org76f7964" class="outline-2">
|
||||
<h2 id="org76f7964"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge0e172a" class="outline-2">
|
||||
<h2 id="orge0e172a"><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-org8007d1f" class="outline-3">
|
||||
<h3 id="org8007d1f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc9fb054" class="outline-3">
|
||||
<h3 id="orgc9fb054"><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-orgee207d9" class="outline-3">
|
||||
<h3 id="orgee207d9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2d1666b" class="outline-3">
|
||||
<h3 id="org2d1666b"><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-org3869944" class="outline-2">
|
||||
<h2 id="org3869944"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5397631" class="outline-2">
|
||||
<h2 id="org5397631"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbbcf30c" class="outline-3">
|
||||
<h3 id="orgbbcf30c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orga8f736c" class="outline-3">
|
||||
<h3 id="orga8f736c"><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-org718d32a" class="outline-4">
|
||||
<h4 id="org718d32a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf822fd2" class="outline-4">
|
||||
<h4 id="orgf822fd2"><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-org912c2af" class="outline-4">
|
||||
<h4 id="org912c2af"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7e374f7" class="outline-4">
|
||||
<h4 id="org7e374f7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge70f192" class="outline-4">
|
||||
<h4 id="orge70f192"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org5b29f57" class="outline-4">
|
||||
<h4 id="org5b29f57"><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="orgc9d97bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org83c37d9" 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-orgde28851" class="outline-4">
|
||||
<h4 id="orgde28851"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgebd5ef6" class="outline-4">
|
||||
<h4 id="orgebd5ef6"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org269d105" class="outline-3">
|
||||
<h3 id="org269d105"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orge5d17e4" class="outline-3">
|
||||
<h3 id="orge5d17e4"><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-org73bf434" class="outline-4">
|
||||
<h4 id="org73bf434"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga6fc2ec" class="outline-4">
|
||||
<h4 id="orga6fc2ec"><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-org8902162" class="outline-4">
|
||||
<h4 id="org8902162"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org3a62c2e" class="outline-4">
|
||||
<h4 id="org3a62c2e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf76e56c" class="outline-4">
|
||||
<h4 id="orgf76e56c"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org5b9f452" class="outline-4">
|
||||
<h4 id="org5b9f452"><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="org70d75c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga235f66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeada197" class="outline-4">
|
||||
<h4 id="orgeada197"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org0a69156" class="outline-4">
|
||||
<h4 id="org0a69156"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0cbecb5" class="outline-3">
|
||||
<h3 id="org0cbecb5"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org761e024" class="outline-3">
|
||||
<h3 id="org761e024"><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-org1488b8c" class="outline-4">
|
||||
<h4 id="org1488b8c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgac3fe5f" class="outline-4">
|
||||
<h4 id="orgac3fe5f"><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-orgb3d914a" class="outline-4">
|
||||
<h4 id="orgb3d914a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org3884129" class="outline-4">
|
||||
<h4 id="org3884129"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23f7179" class="outline-4">
|
||||
<h4 id="org23f7179"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org5388c47" class="outline-4">
|
||||
<h4 id="org5388c47"><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="org31b4363" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3d45f1" 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-orgb8783a5" class="outline-4">
|
||||
<h4 id="orgb8783a5"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org40f2e3b" class="outline-4">
|
||||
<h4 id="org40f2e3b"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb28020c" class="outline-3">
|
||||
<h3 id="orgb28020c"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org2877ee2" class="outline-3">
|
||||
<h3 id="org2877ee2"><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-org1c91ce3" class="outline-4">
|
||||
<h4 id="org1c91ce3"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd6e324e" class="outline-4">
|
||||
<h4 id="orgd6e324e"><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-org328f6c1" class="outline-4">
|
||||
<h4 id="org328f6c1"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org42d8049" class="outline-4">
|
||||
<h4 id="org42d8049"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbcd913" class="outline-4">
|
||||
<h4 id="orgfbcd913"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org9c4c991" class="outline-4">
|
||||
<h4 id="org9c4c991"><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="orgf684768" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org33e92c3" 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-orgab49098" class="outline-4">
|
||||
<h4 id="orgab49098"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org1fdffdb" class="outline-4">
|
||||
<h4 id="org1fdffdb"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:23</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<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="#orgfc3fb70">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org3f8b373">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org824a904">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgc8c4895">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orge089129">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org2e3fc9d">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd893ffe">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgecfa859">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc3fb70" class="outline-2">
|
||||
<h2 id="orgfc3fb70"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orge089129" class="outline-2">
|
||||
<h2 id="orge089129"><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-org3f8b373" class="outline-2">
|
||||
<h2 id="org3f8b373"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org2e3fc9d" class="outline-2">
|
||||
<h2 id="org2e3fc9d"><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-org824a904" class="outline-2">
|
||||
<h2 id="org824a904"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgd893ffe" class="outline-2">
|
||||
<h2 id="orgd893ffe"><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-orgc8c4895" class="outline-2">
|
||||
<h2 id="orgc8c4895"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgecfa859" class="outline-2">
|
||||
<h2 id="orgecfa859"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:23</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#org682a54b">1. Context</a>
|
||||
<li><a href="#org4cb5bf0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org668c540">1.1. Data structure</a></li>
|
||||
<li><a href="#org71b1052">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org325f905">1.3. Access functions</a>
|
||||
<li><a href="#org02f744d">1.1. Data structure</a></li>
|
||||
<li><a href="#org679b939">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga209352">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1d05593">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org6b6ed5c">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b8b31f">1.4. Update</a>
|
||||
<li><a href="#org5aa99cc">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgec75eda">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#orgd1a4211">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80aa64c">2. Computation</a>
|
||||
<li><a href="#orgcba0c75">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8833e9">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgb524e7a">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org26e8530">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbc19449">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9e08c63">2.1.3. Compute</a></li>
|
||||
<li><a href="#org192dd6e">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgdc77df4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfa8a3b8">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2ef7abb">2.1.3. Compute</a></li>
|
||||
<li><a href="#org440abb3">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa4accb">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org7b02af0">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1dddec7">2.2.1. Get</a></li>
|
||||
<li><a href="#org5c7f2ae">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2a17893">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgfed1121">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org5402828">2.2.1. Get</a></li>
|
||||
<li><a href="#org8266db4">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb5ff40a">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgf1cccb5">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9aa36a8">2.3. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgf0a20cd">2.3. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org096a317">2.3.1. Fortran interface</a></li>
|
||||
<li><a href="#org0265af7">2.3.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga144c69">2.4. Test</a></li>
|
||||
<li><a href="#orgd6650ea">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org682a54b" class="outline-2">
|
||||
<h2 id="org682a54b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4cb5bf0" class="outline-2">
|
||||
<h2 id="org4cb5bf0"><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-org668c540" class="outline-3">
|
||||
<h3 id="org668c540"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org02f744d" class="outline-3">
|
||||
<h3 id="org02f744d"><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-org71b1052" class="outline-3">
|
||||
<h3 id="org71b1052"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org679b939" class="outline-3">
|
||||
<h3 id="org679b939"><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-org325f905" class="outline-3">
|
||||
<h3 id="org325f905"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orga209352" class="outline-3">
|
||||
<h3 id="orga209352"><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-org1d05593" class="outline-4">
|
||||
<h4 id="org1d05593"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org6b6ed5c" class="outline-4">
|
||||
<h4 id="org6b6ed5c"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b8b31f" class="outline-3">
|
||||
<h3 id="org1b8b31f"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org5aa99cc" class="outline-3">
|
||||
<h3 id="org5aa99cc"><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-orgec75eda" class="outline-4">
|
||||
<h4 id="orgec75eda"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgd1a4211" class="outline-4">
|
||||
<h4 id="orgd1a4211"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80aa64c" class="outline-2">
|
||||
<h2 id="org80aa64c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcba0c75" class="outline-2">
|
||||
<h2 id="orgcba0c75"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb8833e9" class="outline-3">
|
||||
<h3 id="orgb8833e9"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgb524e7a" class="outline-3">
|
||||
<h3 id="orgb524e7a"><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-org26e8530" class="outline-4">
|
||||
<h4 id="org26e8530"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdc77df4" class="outline-4">
|
||||
<h4 id="orgdc77df4"><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-orgbc19449" class="outline-4">
|
||||
<h4 id="orgbc19449"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfa8a3b8" class="outline-4">
|
||||
<h4 id="orgfa8a3b8"><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-org9e08c63" class="outline-4">
|
||||
<h4 id="org9e08c63"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org2ef7abb" class="outline-4">
|
||||
<h4 id="org2ef7abb"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgc057a41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e0f972" 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-org192dd6e" class="outline-4">
|
||||
<h4 id="org192dd6e"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org440abb3" class="outline-4">
|
||||
<h4 id="org440abb3"><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-orgfa4accb" class="outline-3">
|
||||
<h3 id="orgfa4accb"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org7b02af0" class="outline-3">
|
||||
<h3 id="org7b02af0"><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-org1dddec7" class="outline-4">
|
||||
<h4 id="org1dddec7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5402828" class="outline-4">
|
||||
<h4 id="org5402828"><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-org5c7f2ae" class="outline-4">
|
||||
<h4 id="org5c7f2ae"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org8266db4" class="outline-4">
|
||||
<h4 id="org8266db4"><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-org2a17893" class="outline-4">
|
||||
<h4 id="org2a17893"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb5ff40a" class="outline-4">
|
||||
<h4 id="orgb5ff40a"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9ecec55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0eda74e" 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-orgfed1121" class="outline-4">
|
||||
<h4 id="orgfed1121"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgf1cccb5" class="outline-4">
|
||||
<h4 id="orgf1cccb5"><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-org9aa36a8" class="outline-3">
|
||||
<h3 id="org9aa36a8"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgf0a20cd" class="outline-3">
|
||||
<h3 id="orgf0a20cd"><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-org096a317" class="outline-4">
|
||||
<h4 id="org096a317"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0265af7" class="outline-4">
|
||||
<h4 id="org0265af7"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga144c69" class="outline-3">
|
||||
<h3 id="orga144c69"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgd6650ea" class="outline-3">
|
||||
<h3 id="orgd6650ea"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#org35ef3f2">1. Context</a>
|
||||
<li><a href="#org9605677">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9eddb01">1.1. Data structure</a></li>
|
||||
<li><a href="#org22154d2">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb43eafd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org97aa651">1.4. Test</a></li>
|
||||
<li><a href="#orgf1752a9">1.1. Data structure</a></li>
|
||||
<li><a href="#org5f4171e">1.2. Access functions</a></li>
|
||||
<li><a href="#orgfdedd74">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbad16c2">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb6a2ea">2. Computation</a>
|
||||
<li><a href="#org0b73d17">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org49af266">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org00fb290">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9369a1">2.1.1. Get</a></li>
|
||||
<li><a href="#org502df88">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1d7b2ba">2.1.3. Test</a></li>
|
||||
<li><a href="#org5e8f7a5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc2dfed9">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc4b1d21">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbf2cd5">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orge4632e8">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge857a59">2.2.1. Get</a></li>
|
||||
<li><a href="#org9f1330f">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga66d4cc">2.2.3. Test</a></li>
|
||||
<li><a href="#orgafe003c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgee696ee">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge16873d">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-org35ef3f2" class="outline-2">
|
||||
<h2 id="org35ef3f2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9605677" class="outline-2">
|
||||
<h2 id="org9605677"><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-org9eddb01" class="outline-3">
|
||||
<h3 id="org9eddb01"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf1752a9" class="outline-3">
|
||||
<h3 id="orgf1752a9"><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-org22154d2" class="outline-3">
|
||||
<h3 id="org22154d2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5f4171e" class="outline-3">
|
||||
<h3 id="org5f4171e"><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-orgb43eafd" class="outline-3">
|
||||
<h3 id="orgb43eafd"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfdedd74" class="outline-3">
|
||||
<h3 id="orgfdedd74"><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-org97aa651" class="outline-3">
|
||||
<h3 id="org97aa651"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgbad16c2" class="outline-3">
|
||||
<h3 id="orgbad16c2"><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-orgeb6a2ea" class="outline-2">
|
||||
<h2 id="orgeb6a2ea"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0b73d17" class="outline-2">
|
||||
<h2 id="org0b73d17"><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-org49af266" class="outline-3">
|
||||
<h3 id="org49af266"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org00fb290" class="outline-3">
|
||||
<h3 id="org00fb290"><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-orgc9369a1" class="outline-4">
|
||||
<h4 id="orgc9369a1"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5e8f7a5" class="outline-4">
|
||||
<h4 id="org5e8f7a5"><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-org502df88" class="outline-4">
|
||||
<h4 id="org502df88"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc2dfed9" class="outline-4">
|
||||
<h4 id="orgc2dfed9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc6f2153" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1bc510a" 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-org1d7b2ba" class="outline-4">
|
||||
<h4 id="org1d7b2ba"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc4b1d21" class="outline-4">
|
||||
<h4 id="orgc4b1d21"><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-orgdbf2cd5" class="outline-3">
|
||||
<h3 id="orgdbf2cd5"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orge4632e8" class="outline-3">
|
||||
<h3 id="orge4632e8"><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-orge857a59" class="outline-4">
|
||||
<h4 id="orge857a59"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgafe003c" class="outline-4">
|
||||
<h4 id="orgafe003c"><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-org9f1330f" class="outline-4">
|
||||
<h4 id="org9f1330f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgee696ee" class="outline-4">
|
||||
<h4 id="orgee696ee"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org34ca0df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5faf3a0" 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-orga66d4cc" class="outline-4">
|
||||
<h4 id="orga66d4cc"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orge16873d" class="outline-4">
|
||||
<h4 id="orge16873d"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#orgd07e8d0">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org79fa17b">2. Precision</a></li>
|
||||
<li><a href="#orgfe7ae52">3. Range</a></li>
|
||||
<li><a href="#orgbe9a213">4. Helper functions</a></li>
|
||||
<li><a href="#org1510c1c">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org0db6a2d">2. Precision</a></li>
|
||||
<li><a href="#org975c879">3. Range</a></li>
|
||||
<li><a href="#org37ffe6c">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd07e8d0" class="outline-2">
|
||||
<h2 id="orgd07e8d0"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org1510c1c" class="outline-2">
|
||||
<h2 id="org1510c1c"><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="org0b45451" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5276e42" 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-org79fa17b" class="outline-2">
|
||||
<h2 id="org79fa17b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org0db6a2d" class="outline-2">
|
||||
<h2 id="org0db6a2d"><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-orgfe7ae52" class="outline-2">
|
||||
<h2 id="orgfe7ae52"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org975c879" class="outline-2">
|
||||
<h2 id="org975c879"><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-orgbe9a213" class="outline-2">
|
||||
<h2 id="orgbe9a213"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org37ffe6c" class="outline-2">
|
||||
<h2 id="org37ffe6c"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#org283f976">1. Context</a>
|
||||
<li><a href="#orga0b3028">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc595b3f">1.1. Data structure</a></li>
|
||||
<li><a href="#org2f14763">1.2. Access functions</a>
|
||||
<li><a href="#org3e6c849">1.1. Data structure</a></li>
|
||||
<li><a href="#org057247b">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5fd9680">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org4b85b06">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgaeac554">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgb4ae1ea">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde6328a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb6633c6">1.4. Test</a></li>
|
||||
<li><a href="#orge79c4c3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6965350">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org283f976" class="outline-2">
|
||||
<h2 id="org283f976"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga0b3028" class="outline-2">
|
||||
<h2 id="orga0b3028"><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-orgc595b3f" class="outline-3">
|
||||
<h3 id="orgc595b3f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3e6c849" class="outline-3">
|
||||
<h3 id="org3e6c849"><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-org2f14763" class="outline-3">
|
||||
<h3 id="org2f14763"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org057247b" class="outline-3">
|
||||
<h3 id="org057247b"><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-org5fd9680" class="outline-4">
|
||||
<h4 id="org5fd9680"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgaeac554" class="outline-4">
|
||||
<h4 id="orgaeac554"><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-org4b85b06" class="outline-4">
|
||||
<h4 id="org4b85b06"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgb4ae1ea" class="outline-4">
|
||||
<h4 id="orgb4ae1ea"><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-orgde6328a" class="outline-3">
|
||||
<h3 id="orgde6328a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge79c4c3" class="outline-3">
|
||||
<h3 id="orge79c4c3"><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
|
||||
@ -557,7 +557,7 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
|
||||
<span style="color: #a020f0;">if</span> (num <= 0) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_4,
|
||||
QMCKL_INVALID_ARG_3,
|
||||
<span style="color: #8b2252;">"qmckl_set_point"</span>,
|
||||
<span style="color: #8b2252;">"Number of points should be >0."</span>);
|
||||
}
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb6633c6" class="outline-3">
|
||||
<h3 id="orgb6633c6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6965350" class="outline-3">
|
||||
<h3 id="org6965350"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,86 +346,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org151898f">1. Headers</a></li>
|
||||
<li><a href="#org43839a7">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orga09f36d">1. Headers</a></li>
|
||||
<li><a href="#orgc4ad4cc">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org5174978">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org8df276f">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdf498a0">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9149d46">2.1.2. C header</a></li>
|
||||
<li><a href="#org8662c88">2.1.3. C source</a></li>
|
||||
<li><a href="#org4ea8353">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgaad3940">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga28255f">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd011844">2.1.3. C source</a></li>
|
||||
<li><a href="#orgea48376">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ea0531">3. Woodbury 2x2</a>
|
||||
<li><a href="#org2185bd5">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org59bfb5c">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org7c83e8b">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org58a9c2b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaa28b92">3.1.2. C header</a></li>
|
||||
<li><a href="#orga76a2c4">3.1.3. C source</a></li>
|
||||
<li><a href="#org79c885b">3.1.4. Performance</a></li>
|
||||
<li><a href="#org83baa06">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org19b94b7">3.1.2. C header</a></li>
|
||||
<li><a href="#org4a619a4">3.1.3. C source</a></li>
|
||||
<li><a href="#orge394c18">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d8922c">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgcaba0ce">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org7517a41">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org6814f23">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org73ceabd">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org58a3ca4">4.1.2. C header</a></li>
|
||||
<li><a href="#org3ccbd03">4.1.3. C source</a></li>
|
||||
<li><a href="#org7f2b531">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org26202cb">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orga68ed15">4.1.2. C header</a></li>
|
||||
<li><a href="#org4f4e7cf">4.1.3. C source</a></li>
|
||||
<li><a href="#orgf8bbfa2">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6faa053">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org2b6a577">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc49f83">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org5065ce6">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcc403e9">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org2f7269b">5.1.2. C header</a></li>
|
||||
<li><a href="#orgd19f088">5.1.3. C source</a></li>
|
||||
<li><a href="#org80494f1">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org35b3b97">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org53eab2c">5.1.2. C header</a></li>
|
||||
<li><a href="#org310ca55">5.1.3. C source</a></li>
|
||||
<li><a href="#org40b64c6">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a234c8">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org2cd8348">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org3a81b78">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org6107eb1">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfcee9a8">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfd165ef">6.1.2. C header</a></li>
|
||||
<li><a href="#org53d6b6c">6.1.3. C source</a></li>
|
||||
<li><a href="#org89c948e">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org00b1918">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org84a8104">6.1.2. C header</a></li>
|
||||
<li><a href="#orgf62d339">6.1.3. C source</a></li>
|
||||
<li><a href="#orgfe225d6">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26bbe20">7. Helper Functions</a>
|
||||
<li><a href="#org3371912">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5457cdd">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgc7161ed">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org81b5867">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orge0b38ed">7.1.2. C header</a></li>
|
||||
<li><a href="#org768eafc">7.1.3. C source</a></li>
|
||||
<li><a href="#org41cbb2e">7.1.4. Performance</a></li>
|
||||
<li><a href="#org5b9d99a">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc4a96b9">7.1.2. C header</a></li>
|
||||
<li><a href="#orgf67ad33">7.1.3. C source</a></li>
|
||||
<li><a href="#org742b9d9">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba829f2">8. End of files</a></li>
|
||||
<li><a href="#org96d774d">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org151898f" class="outline-2">
|
||||
<h2 id="org151898f"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orga09f36d" class="outline-2">
|
||||
<h2 id="orga09f36d"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -444,12 +444,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43839a7" class="outline-2">
|
||||
<h2 id="org43839a7"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgc4ad4cc" class="outline-2">
|
||||
<h2 id="orgc4ad4cc"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5174978" class="outline-3">
|
||||
<h3 id="org5174978"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org8df276f" class="outline-3">
|
||||
<h3 id="org8df276f"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -491,7 +491,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org35a1690" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02c9ad9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -570,8 +570,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf498a0" class="outline-4">
|
||||
<h4 id="orgdf498a0"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgaad3940" class="outline-4">
|
||||
<h4 id="orgaad3940"><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>
|
||||
@ -586,8 +586,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9149d46" class="outline-4">
|
||||
<h4 id="org9149d46"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga28255f" class="outline-4">
|
||||
<h4 id="orga28255f"><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_sherman_morrison</span> (
|
||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8662c88" class="outline-4">
|
||||
<h4 id="org8662c88"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd011844" class="outline-4">
|
||||
<h4 id="orgd011844"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -676,8 +676,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ea8353" class="outline-4">
|
||||
<h4 id="org4ea8353"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgea48376" class="outline-4">
|
||||
<h4 id="orgea48376"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -689,12 +689,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ea0531" class="outline-2">
|
||||
<h2 id="org8ea0531"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org2185bd5" class="outline-2">
|
||||
<h2 id="org2185bd5"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org59bfb5c" class="outline-3">
|
||||
<h3 id="org59bfb5c"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org7c83e8b" class="outline-3">
|
||||
<h3 id="org7c83e8b"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -718,7 +718,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgce12883" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e1bfbe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -790,8 +790,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58a9c2b" class="outline-4">
|
||||
<h4 id="org58a9c2b"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org83baa06" class="outline-4">
|
||||
<h4 id="org83baa06"><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>
|
||||
@ -805,8 +805,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa28b92" class="outline-4">
|
||||
<h4 id="orgaa28b92"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org19b94b7" class="outline-4">
|
||||
<h4 id="org19b94b7"><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_woodbury_2</span> (
|
||||
@ -823,8 +823,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga76a2c4" class="outline-4">
|
||||
<h4 id="orga76a2c4"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4a619a4" class="outline-4">
|
||||
<h4 id="org4a619a4"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -911,8 +911,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79c885b" class="outline-4">
|
||||
<h4 id="org79c885b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge394c18" class="outline-4">
|
||||
<h4 id="orge394c18"><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 most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -923,12 +923,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d8922c" class="outline-2">
|
||||
<h2 id="org9d8922c"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgcaba0ce" class="outline-2">
|
||||
<h2 id="orgcaba0ce"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org7517a41" class="outline-3">
|
||||
<h3 id="org7517a41"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org6814f23" class="outline-3">
|
||||
<h3 id="org6814f23"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -949,7 +949,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org5c5c61e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c259f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1021,8 +1021,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73ceabd" class="outline-4">
|
||||
<h4 id="org73ceabd"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org26202cb" class="outline-4">
|
||||
<h4 id="org26202cb"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1036,8 +1036,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58a3ca4" class="outline-4">
|
||||
<h4 id="org58a3ca4"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga68ed15" class="outline-4">
|
||||
<h4 id="orga68ed15"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1054,8 +1054,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ccbd03" class="outline-4">
|
||||
<h4 id="org3ccbd03"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4f4e7cf" class="outline-4">
|
||||
<h4 id="org4f4e7cf"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1157,8 +1157,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f2b531" class="outline-4">
|
||||
<h4 id="org7f2b531"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf8bbfa2" class="outline-4">
|
||||
<h4 id="orgf8bbfa2"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1169,12 +1169,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6faa053" class="outline-2">
|
||||
<h2 id="org6faa053"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org2b6a577" class="outline-2">
|
||||
<h2 id="org2b6a577"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgcc49f83" class="outline-3">
|
||||
<h3 id="orgcc49f83"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org5065ce6" class="outline-3">
|
||||
<h3 id="org5065ce6"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1196,7 +1196,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org102a7d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6265c44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1280,8 +1280,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcc403e9" class="outline-4">
|
||||
<h4 id="orgcc403e9"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org35b3b97" class="outline-4">
|
||||
<h4 id="org35b3b97"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1296,8 +1296,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f7269b" class="outline-4">
|
||||
<h4 id="org2f7269b"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org53eab2c" class="outline-4">
|
||||
<h4 id="org53eab2c"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1315,8 +1315,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd19f088" class="outline-4">
|
||||
<h4 id="orgd19f088"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org310ca55" class="outline-4">
|
||||
<h4 id="org310ca55"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1356,8 +1356,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80494f1" class="outline-4">
|
||||
<h4 id="org80494f1"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org40b64c6" class="outline-4">
|
||||
<h4 id="org40b64c6"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1367,12 +1367,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a234c8" class="outline-2">
|
||||
<h2 id="org3a234c8"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org2cd8348" class="outline-2">
|
||||
<h2 id="org2cd8348"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org3a81b78" class="outline-3">
|
||||
<h3 id="org3a81b78"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org6107eb1" class="outline-3">
|
||||
<h3 id="org6107eb1"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1387,7 +1387,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgb20adc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b72a00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfcee9a8" class="outline-4">
|
||||
<h4 id="orgfcee9a8"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org00b1918" class="outline-4">
|
||||
<h4 id="org00b1918"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1483,8 +1483,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd165ef" class="outline-4">
|
||||
<h4 id="orgfd165ef"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org84a8104" class="outline-4">
|
||||
<h4 id="org84a8104"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1502,8 +1502,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53d6b6c" class="outline-4">
|
||||
<h4 id="org53d6b6c"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf62d339" class="outline-4">
|
||||
<h4 id="orgf62d339"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1581,8 +1581,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89c948e" class="outline-4">
|
||||
<h4 id="org89c948e"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgfe225d6" class="outline-4">
|
||||
<h4 id="orgfe225d6"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1592,8 +1592,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26bbe20" class="outline-2">
|
||||
<h2 id="org26bbe20"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org3371912" class="outline-2">
|
||||
<h2 id="org3371912"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1601,8 +1601,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5457cdd" class="outline-3">
|
||||
<h3 id="org5457cdd"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgc7161ed" class="outline-3">
|
||||
<h3 id="orgc7161ed"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1622,7 +1622,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org85a7be8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc9cac5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1716,8 +1716,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org81b5867" class="outline-4">
|
||||
<h4 id="org81b5867"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5b9d99a" class="outline-4">
|
||||
<h4 id="org5b9d99a"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1734,8 +1734,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0b38ed" class="outline-4">
|
||||
<h4 id="orge0b38ed"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc4a96b9" class="outline-4">
|
||||
<h4 id="orgc4a96b9"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1755,8 +1755,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org768eafc" class="outline-4">
|
||||
<h4 id="org768eafc"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf67ad33" class="outline-4">
|
||||
<h4 id="orgf67ad33"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1834,8 +1834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41cbb2e" class="outline-4">
|
||||
<h4 id="org41cbb2e"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org742b9d9" class="outline-4">
|
||||
<h4 id="org742b9d9"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1846,8 +1846,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba829f2" class="outline-2">
|
||||
<h2 id="orgba829f2"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org96d774d" class="outline-2">
|
||||
<h2 id="org96d774d"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1861,7 +1861,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:23 -->
|
||||
<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="#org98d3add">1. CHBrClF</a>
|
||||
<li><a href="#org71a2b6c">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org6eacb2c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org193ed2a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb4f53f4">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org3eb832b">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org637b8bd">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4230ffd">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org75281bf">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1cc0218">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9595848">2. N2</a>
|
||||
<li><a href="#org2eac884">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgca4856d">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgbdf8087">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org33b7aad">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org5cd3ea7">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4a9212d">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org93c797c">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98d3add" class="outline-2">
|
||||
<h2 id="org98d3add"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org71a2b6c" class="outline-2">
|
||||
<h2 id="org71a2b6c"><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-org6eacb2c" class="outline-3">
|
||||
<h3 id="org6eacb2c"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org637b8bd" class="outline-3">
|
||||
<h3 id="org637b8bd"><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-org193ed2a" class="outline-3">
|
||||
<h3 id="org193ed2a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org4230ffd" class="outline-3">
|
||||
<h3 id="org4230ffd"><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-orgb4f53f4" class="outline-3">
|
||||
<h3 id="orgb4f53f4"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org75281bf" class="outline-3">
|
||||
<h3 id="org75281bf"><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-org3eb832b" class="outline-3">
|
||||
<h3 id="org3eb832b"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org1cc0218" class="outline-3">
|
||||
<h3 id="org1cc0218"><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-org9595848" class="outline-2">
|
||||
<h2 id="org9595848"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2eac884" class="outline-2">
|
||||
<h2 id="org2eac884"><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-orgca4856d" class="outline-3">
|
||||
<h3 id="orgca4856d"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org5cd3ea7" class="outline-3">
|
||||
<h3 id="org5cd3ea7"><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-orgbdf8087" class="outline-3">
|
||||
<h3 id="orgbdf8087"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4a9212d" class="outline-3">
|
||||
<h3 id="org4a9212d"><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-org33b7aad" class="outline-3">
|
||||
<h3 id="org33b7aad"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org93c797c" class="outline-3">
|
||||
<h3 id="org93c797c"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:23</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#orgd16c66e">1. Local functions</a>
|
||||
<li><a href="#org5569b48">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4e135f5">1.1. Open file</a></li>
|
||||
<li><a href="#org62a9520">1.2. Electron</a></li>
|
||||
<li><a href="#org8bf5b28">1.3. Nucleus</a>
|
||||
<li><a href="#org45db0cc">1.1. Open file</a></li>
|
||||
<li><a href="#org7fd6de0">1.2. Electron</a></li>
|
||||
<li><a href="#orgef7b3b5">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc300e3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5caa7d4">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org9c6cee2">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org12d8559">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org990460e">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgdb30b96">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0547576">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org9a68a73">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org8985703">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf727785">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgf4e7f22">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9b4403e">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org2c3478d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgff45b18">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga8b3a78">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf2eccb5">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6044216">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf0aa24f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org47f5b71">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org4116af6">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0210803">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org805f474">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org1fdf3e1">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3b90670">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org2beb9fb">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga894cd0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org4741e6f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org148a94a">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org10f4382">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org934276d">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org87f5c85">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf353169">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orga87d376">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8da3d79">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org75bf3be">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org6287f82">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc02a88b">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org9ac77e5">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org6a79ba4">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org3a22e95">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org2825e67">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org9d2a29c">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf34fcdc">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org6219ca9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6159a05">2. Read everything</a></li>
|
||||
<li><a href="#orga0b6653">3. Test</a>
|
||||
<li><a href="#orgce19718">2. Read everything</a></li>
|
||||
<li><a href="#org7f015c8">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org23e2adc">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgb61ba72">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org83b25c9">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge2f71d0">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org11d379f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgea8de8f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf5b7619">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgcab96a3">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-orgd16c66e" class="outline-2">
|
||||
<h2 id="orgd16c66e"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org5569b48" class="outline-2">
|
||||
<h2 id="org5569b48"><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-org4e135f5" class="outline-3">
|
||||
<h3 id="org4e135f5"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org45db0cc" class="outline-3">
|
||||
<h3 id="org45db0cc"><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-org62a9520" class="outline-3">
|
||||
<h3 id="org62a9520"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org7fd6de0" class="outline-3">
|
||||
<h3 id="org7fd6de0"><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-org8bf5b28" class="outline-3">
|
||||
<h3 id="org8bf5b28"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgef7b3b5" class="outline-3">
|
||||
<h3 id="orgef7b3b5"><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-orgdc300e3" class="outline-4">
|
||||
<h4 id="orgdc300e3"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org12d8559" class="outline-4">
|
||||
<h4 id="org12d8559"><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-org5caa7d4" class="outline-4">
|
||||
<h4 id="org5caa7d4"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org990460e" class="outline-4">
|
||||
<h4 id="org990460e"><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-org9c6cee2" class="outline-4">
|
||||
<h4 id="org9c6cee2"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgdb30b96" class="outline-4">
|
||||
<h4 id="orgdb30b96"><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-org0547576" class="outline-3">
|
||||
<h3 id="org0547576"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org9a68a73" class="outline-3">
|
||||
<h3 id="org9a68a73"><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-org8985703" class="outline-4">
|
||||
<h4 id="org8985703"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org1fdf3e1" class="outline-4">
|
||||
<h4 id="org1fdf3e1"><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-orgf727785" class="outline-4">
|
||||
<h4 id="orgf727785"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3b90670" class="outline-4">
|
||||
<h4 id="org3b90670"><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-orgf4e7f22" class="outline-4">
|
||||
<h4 id="orgf4e7f22"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org2beb9fb" class="outline-4">
|
||||
<h4 id="org2beb9fb"><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-org9b4403e" class="outline-4">
|
||||
<h4 id="org9b4403e"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orga894cd0" class="outline-4">
|
||||
<h4 id="orga894cd0"><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-org2c3478d" class="outline-4">
|
||||
<h4 id="org2c3478d"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org4741e6f" class="outline-4">
|
||||
<h4 id="org4741e6f"><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-orgff45b18" class="outline-4">
|
||||
<h4 id="orgff45b18"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org148a94a" class="outline-4">
|
||||
<h4 id="org148a94a"><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-orga8b3a78" class="outline-4">
|
||||
<h4 id="orga8b3a78"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org10f4382" class="outline-4">
|
||||
<h4 id="org10f4382"><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-orgf2eccb5" class="outline-4">
|
||||
<h4 id="orgf2eccb5"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org934276d" class="outline-4">
|
||||
<h4 id="org934276d"><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-org6044216" class="outline-4">
|
||||
<h4 id="org6044216"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org87f5c85" class="outline-4">
|
||||
<h4 id="org87f5c85"><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-orgf0aa24f" class="outline-4">
|
||||
<h4 id="orgf0aa24f"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgf353169" class="outline-4">
|
||||
<h4 id="orgf353169"><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-org47f5b71" class="outline-4">
|
||||
<h4 id="org47f5b71"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orga87d376" class="outline-4">
|
||||
<h4 id="orga87d376"><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-org4116af6" class="outline-4">
|
||||
<h4 id="org4116af6"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org8da3d79" class="outline-4">
|
||||
<h4 id="org8da3d79"><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-org0210803" class="outline-4">
|
||||
<h4 id="org0210803"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org75bf3be" class="outline-4">
|
||||
<h4 id="org75bf3be"><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-org805f474" class="outline-4">
|
||||
<h4 id="org805f474"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org6287f82" class="outline-4">
|
||||
<h4 id="org6287f82"><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-orgc02a88b" class="outline-3">
|
||||
<h3 id="orgc02a88b"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org9ac77e5" class="outline-3">
|
||||
<h3 id="org9ac77e5"><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-org6a79ba4" class="outline-4">
|
||||
<h4 id="org6a79ba4"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org2825e67" class="outline-4">
|
||||
<h4 id="org2825e67"><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-org3a22e95" class="outline-4">
|
||||
<h4 id="org3a22e95"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org9d2a29c" class="outline-4">
|
||||
<h4 id="org9d2a29c"><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-orgf34fcdc" class="outline-3">
|
||||
<h3 id="orgf34fcdc"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org6219ca9" class="outline-3">
|
||||
<h3 id="org6219ca9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6159a05" class="outline-2">
|
||||
<h2 id="org6159a05"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgce19718" class="outline-2">
|
||||
<h2 id="orgce19718"><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-orga0b6653" class="outline-2">
|
||||
<h2 id="orga0b6653"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org7f015c8" class="outline-2">
|
||||
<h2 id="org7f015c8"><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-org23e2adc" class="outline-4">
|
||||
<h4 id="org23e2adc"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org11d379f" class="outline-4">
|
||||
<h4 id="org11d379f"><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-orgb61ba72" class="outline-4">
|
||||
<h4 id="orgb61ba72"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgea8de8f" class="outline-4">
|
||||
<h4 id="orgea8de8f"><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-org83b25c9" class="outline-4">
|
||||
<h4 id="org83b25c9"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgf5b7619" class="outline-4">
|
||||
<h4 id="orgf5b7619"><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-orge2f71d0" class="outline-4">
|
||||
<h4 id="orge2f71d0"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgcab96a3" class="outline-4">
|
||||
<h4 id="orgcab96a3"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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>
|
||||
<!-- 2022-11-18 Fri 13:16 -->
|
||||
<!-- 2022-11-24 Thu 15:22 -->
|
||||
<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="#org9bbbc7e">1. Verificarlo probes</a>
|
||||
<li><a href="#orgfdbfaab">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org17a6010">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7b38da2">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org1070a23">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org74fe2a3">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgeda8252">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org64fb172">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6b77434">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org3a4eb3b">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8599375">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0818d43">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="#orgffefc0d">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org5d1cfd3">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bbbc7e" class="outline-2">
|
||||
<h2 id="org9bbbc7e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgfdbfaab" class="outline-2">
|
||||
<h2 id="orgfdbfaab"><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-org17a6010" class="outline-3">
|
||||
<h3 id="org17a6010"><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-org64fb172" class="outline-3">
|
||||
<h3 id="org64fb172"><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-org7b38da2" class="outline-3">
|
||||
<h3 id="org7b38da2"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org6b77434" class="outline-3">
|
||||
<h3 id="org6b77434"><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-org1070a23" class="outline-3">
|
||||
<h3 id="org1070a23"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org3a4eb3b" class="outline-3">
|
||||
<h3 id="org3a4eb3b"><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-org74fe2a3" class="outline-3">
|
||||
<h3 id="org74fe2a3"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org8599375" class="outline-3">
|
||||
<h3 id="org8599375"><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-orgeda8252" class="outline-3">
|
||||
<h3 id="orgeda8252"><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-org0818d43" class="outline-3">
|
||||
<h3 id="org0818d43"><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-orgffefc0d" class="outline-2">
|
||||
<h2 id="orgffefc0d"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org5d1cfd3" class="outline-2">
|
||||
<h2 id="org5d1cfd3"><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: 2022-11-18 Fri 13:16</p>
|
||||
<p class="date">Created: 2022-11-24 Thu 15:22</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