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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-11-16 Wed 22:11 -->
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<!-- 2022-11-17 Thu 13:51 -->
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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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||||
@ -362,7 +362,7 @@ 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>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:11</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
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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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||||
<!-- 2022-11-16 Wed 22:12 -->
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||||
<!-- 2022-11-17 Thu 13:51 -->
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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>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7af0810">1. Installing QMCkl</a>
|
||||
<li><a href="#orgaeca408">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org4cf6a22">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org9b019c8">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgc4868fc">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org6f8516c">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org1b6625b">2. Using QMCkl</a></li>
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||||
<li><a href="#org2267861">3. Developing in QMCkl</a>
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||||
<li><a href="#orgdc1fcc8">2. Using QMCkl</a></li>
|
||||
<li><a href="#org09fd8db">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org26115d9">3.1. Literate programming</a></li>
|
||||
<li><a href="#org017c231">3.2. Source code editing</a></li>
|
||||
<li><a href="#orga04821a">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org43effe5">3.4. Coding rules</a></li>
|
||||
<li><a href="#org3e4d5ae">3.5. Design of the library</a></li>
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||||
<li><a href="#org2c146a9">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgef1fcc6">3.7. Application programming interface</a></li>
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||||
<li><a href="#org79287f1">3.8. Global state</a></li>
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||||
<li><a href="#org591f986">3.9. Headers</a></li>
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||||
<li><a href="#org9ac9595">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org81ac9c4">3.11. High-level functions</a></li>
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||||
<li><a href="#org4591146">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org7d03c56">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgeddef34">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgd91462d">3.2. Source code editing</a></li>
|
||||
<li><a href="#org33b4fe3">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org5e69219">3.4. Coding rules</a></li>
|
||||
<li><a href="#org6095f10">3.5. Design of the library</a></li>
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||||
<li><a href="#org9b02328">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgd6fa61e">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org34c4c0b">3.8. Global state</a></li>
|
||||
<li><a href="#org2f1d54e">3.9. Headers</a></li>
|
||||
<li><a href="#orgf35cdcb">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org1f4ffc3">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgdbe0c64">3.12. Numerical precision</a></li>
|
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<li><a href="#org20ddfa6">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-org7af0810" class="outline-2">
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||||
<h2 id="org7af0810"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-orgaeca408" class="outline-2">
|
||||
<h2 id="orgaeca408"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
|
||||
|
||||
<div id="outline-container-org4cf6a22" class="outline-3">
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||||
<h3 id="org4cf6a22"><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-orgc4868fc" class="outline-3">
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||||
<h3 id="orgc4868fc"><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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@ -387,8 +387,8 @@ 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-org9b019c8" class="outline-3">
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<h3 id="org9b019c8"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org6f8516c" class="outline-3">
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||||
<h3 id="org6f8516c"><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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@ -409,8 +409,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org1b6625b" class="outline-2">
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<h2 id="org1b6625b"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgdc1fcc8" class="outline-2">
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<h2 id="orgdc1fcc8"><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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@ -439,12 +439,12 @@ 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-org2267861" class="outline-2">
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<h2 id="org2267861"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org09fd8db" class="outline-2">
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<h2 id="org09fd8db"><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-org26115d9" class="outline-3">
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<h3 id="org26115d9"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgeddef34" class="outline-3">
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||||
<h3 id="orgeddef34"><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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@ -494,8 +494,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-org017c231" class="outline-3">
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<h3 id="org017c231"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orgd91462d" class="outline-3">
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||||
<h3 id="orgd91462d"><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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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orga04821a" class="outline-3">
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||||
<h3 id="orga04821a"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org33b4fe3" class="outline-3">
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<h3 id="org33b4fe3"><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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@ -591,8 +591,8 @@ 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-org43effe5" class="outline-3">
|
||||
<h3 id="org43effe5"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org5e69219" class="outline-3">
|
||||
<h3 id="org5e69219"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org3e4d5ae" class="outline-3">
|
||||
<h3 id="org3e4d5ae"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org6095f10" class="outline-3">
|
||||
<h3 id="org6095f10"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org2c146a9" class="outline-3">
|
||||
<h3 id="org2c146a9"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org9b02328" class="outline-3">
|
||||
<h3 id="org9b02328"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orgef1fcc6" class="outline-3">
|
||||
<h3 id="orgef1fcc6"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgd6fa61e" class="outline-3">
|
||||
<h3 id="orgd6fa61e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ 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-org79287f1" class="outline-3">
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||||
<h3 id="org79287f1"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org34c4c0b" class="outline-3">
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||||
<h3 id="org34c4c0b"><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="org71f706c">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgf39507f">=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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||||
@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org591f986" class="outline-3">
|
||||
<h3 id="org591f986"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org2f1d54e" class="outline-3">
|
||||
<h3 id="org2f1d54e"><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
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ac9595" class="outline-3">
|
||||
<h3 id="org9ac9595"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgf35cdcb" class="outline-3">
|
||||
<h3 id="orgf35cdcb"><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
|
||||
@ -800,14 +800,14 @@ 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="#org71f706c"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgf39507f"><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-org81ac9c4" class="outline-3">
|
||||
<h3 id="org81ac9c4"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org1f4ffc3" class="outline-3">
|
||||
<h3 id="org1f4ffc3"><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.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4591146" class="outline-3">
|
||||
<h3 id="org4591146"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgdbe0c64" class="outline-3">
|
||||
<h3 id="orgdbe0c64"><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
|
||||
@ -828,7 +828,7 @@ 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="#org71f706c"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgf39507f"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d03c56" class="outline-3">
|
||||
<h3 id="org7d03c56"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org20ddfa6" class="outline-3">
|
||||
<h3 id="org20ddfa6"><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
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0d9afe8">1. Introduction</a></li>
|
||||
<li><a href="#orgbd6cc8a">2. Context</a>
|
||||
<li><a href="#org14a939c">1. Introduction</a></li>
|
||||
<li><a href="#org719f211">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org852fa4f">2.1. Constant data</a>
|
||||
<li><a href="#org509dcbc">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgb204958">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgac02f57">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga0db237">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org8b7ebb2">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org93725bf">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf4ff49b">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4fe90eb">2.1.2. Access functions</a>
|
||||
<li><a href="#orgba9a560">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4559fce">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org75ab0c3">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgf7f90a8">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgd870e9e">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5cd7950">2.2. Computed data</a>
|
||||
<li><a href="#org3cb0c34">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org4429bff">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org75b3fd1">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orga3c22bc">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgd6107d3">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orge567068">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgc5728bd">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9c9ea2f">3. Radial part</a>
|
||||
<li><a href="#org3e38eeb">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7f7be82">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd469338">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgc0e363f">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org95a9db1">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org52998bf">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2a15e4f">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbefc83">4. Polynomial part</a>
|
||||
<li><a href="#org96853a1">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org44cbee4">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb697cad">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgce663e3">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org4ed4111">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9be2bf8">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org029a484">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgda5699d">5.1. Values only</a>
|
||||
<li><a href="#orgea3eac9">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfdae1b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org9633f0a">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgdc7228e">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgf59daa8">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgecd7b77">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org9a038be">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76cb85e">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org78ab328">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org595d063">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgcf4f2c7">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org60b7a5a">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org53bee6a">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgdb36a51">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org6b462ed">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d9afe8" class="outline-2">
|
||||
<h2 id="org0d9afe8"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org14a939c" class="outline-2">
|
||||
<h2 id="org14a939c"><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
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd6cc8a" class="outline-2">
|
||||
<h2 id="orgbd6cc8a"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org719f211" class="outline-2">
|
||||
<h2 id="org719f211"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org852fa4f" class="outline-3">
|
||||
<h3 id="org852fa4f"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org509dcbc" class="outline-3">
|
||||
<h3 id="org509dcbc"><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="org91da051" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5485eaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9028082"><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="org7b9515f"><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>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org545fab1"><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="org016e4b7"><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>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb204958" class="outline-4">
|
||||
<h4 id="orgb204958"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgac02f57" class="outline-4">
|
||||
<h4 id="orgac02f57"><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="#orgbd6cc8a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org719f211">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0db237" class="outline-5">
|
||||
<h5 id="orga0db237"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org93725bf" class="outline-5">
|
||||
<h5 id="org93725bf"><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
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b7ebb2" class="outline-5">
|
||||
<h5 id="org8b7ebb2"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf4ff49b" class="outline-5">
|
||||
<h5 id="orgf4ff49b"><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>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fe90eb" class="outline-4">
|
||||
<h4 id="org4fe90eb"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgba9a560" class="outline-4">
|
||||
<h4 id="orgba9a560"><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="#orgbd6cc8a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org719f211">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4559fce" class="outline-5">
|
||||
<h5 id="org4559fce"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgf7f90a8" class="outline-5">
|
||||
<h5 id="orgf7f90a8"><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>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75ab0c3" class="outline-5">
|
||||
<h5 id="org75ab0c3"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgd870e9e" class="outline-5">
|
||||
<h5 id="orgd870e9e"><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>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cd7950" class="outline-3">
|
||||
<h3 id="org5cd7950"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org3cb0c34" class="outline-3">
|
||||
<h3 id="org3cb0c34"><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:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4429bff" class="outline-4">
|
||||
<h4 id="org4429bff"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgd6107d3" class="outline-4">
|
||||
<h4 id="orgd6107d3"><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
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75b3fd1" class="outline-4">
|
||||
<h4 id="org75b3fd1"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orge567068" class="outline-4">
|
||||
<h4 id="orge567068"><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:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3c22bc" class="outline-4">
|
||||
<h4 id="orga3c22bc"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgc5728bd" class="outline-4">
|
||||
<h4 id="orgc5728bd"><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>
|
||||
@ -1482,7 +1482,7 @@ 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="#orgd469338">3.2</a>.
|
||||
See section <a href="#org52998bf">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orgd469338">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgc0e363f">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org2a15e4f">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgc0e363f">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="#org9be2bf8">5</a>.
|
||||
See section <a href="#org029a484">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ 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="#org9be2bf8">5</a>.
|
||||
the current coordinates. See section <a href="#org029a484">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c9ea2f" class="outline-2">
|
||||
<h2 id="org9c9ea2f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org3e38eeb" class="outline-2">
|
||||
<h2 id="org3e38eeb"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7f7be82" class="outline-3">
|
||||
<h3 id="org7f7be82"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org95a9db1" class="outline-3">
|
||||
<h3 id="org95a9db1"><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
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd469338" class="outline-3">
|
||||
<h3 id="orgd469338"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org52998bf" class="outline-3">
|
||||
<h3 id="org52998bf"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org78afd09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3f323a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0e363f" class="outline-3">
|
||||
<h3 id="orgc0e363f"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org2a15e4f" class="outline-3">
|
||||
<h3 id="org2a15e4f"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org849f2ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61cd67f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbefc83" class="outline-2">
|
||||
<h2 id="orgdbefc83"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org96853a1" class="outline-2">
|
||||
<h2 id="org96853a1"><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
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44cbee4" class="outline-3">
|
||||
<h3 id="org44cbee4"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgce663e3" class="outline-3">
|
||||
<h3 id="orgce663e3"><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>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org97fd2a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge622875" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb697cad" class="outline-3">
|
||||
<h3 id="orgb697cad"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org4ed4111" class="outline-3">
|
||||
<h3 id="org4ed4111"><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 \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org6db5b53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45d38b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3143,18 +3143,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9be2bf8" class="outline-2">
|
||||
<h2 id="org9be2bf8"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org029a484" class="outline-2">
|
||||
<h2 id="org029a484"><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-orgda5699d" class="outline-3">
|
||||
<h3 id="orgda5699d"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgea3eac9" class="outline-3">
|
||||
<h3 id="orgea3eac9"><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-orgdfdae1b" class="outline-4">
|
||||
<h4 id="orgdfdae1b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgf59daa8" class="outline-4">
|
||||
<h4 id="orgf59daa8"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgeb12142" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ded998" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3390,10 +3390,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9633f0a" class="outline-4">
|
||||
<h4 id="org9633f0a"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgecd7b77" class="outline-4">
|
||||
<h4 id="orgecd7b77"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org1db1535" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbdde0bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3551,8 +3551,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc7228e" class="outline-4">
|
||||
<h4 id="orgdc7228e"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org9a038be" class="outline-4">
|
||||
<h4 id="org9a038be"><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> (
|
||||
@ -3601,14 +3601,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76cb85e" class="outline-3">
|
||||
<h3 id="org76cb85e"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org78ab328" class="outline-3">
|
||||
<h3 id="org78ab328"><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-org595d063" class="outline-4">
|
||||
<h4 id="org595d063"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org53bee6a" class="outline-4">
|
||||
<h4 id="org53bee6a"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org9d2fec2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged0daab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3873,10 +3873,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf4f2c7" class="outline-4">
|
||||
<h4 id="orgcf4f2c7"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgdb36a51" class="outline-4">
|
||||
<h4 id="orgdb36a51"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgdb750cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf212d55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4035,8 +4035,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org60b7a5a" class="outline-4">
|
||||
<h4 id="org60b7a5a"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org6b462ed" class="outline-4">
|
||||
<h4 id="org6b462ed"><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> (
|
||||
@ -4088,7 +4088,7 @@ 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: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:51 -->
|
||||
<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>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbf87917">-</a></li>
|
||||
<li><a href="#org460d0cc">1. Data types</a>
|
||||
<li><a href="#org1e21992">-</a></li>
|
||||
<li><a href="#orga26e0d5">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb07658">1.1. Vector</a></li>
|
||||
<li><a href="#org830cd81">1.2. Matrix</a></li>
|
||||
<li><a href="#org4d38447">1.3. Tensor</a></li>
|
||||
<li><a href="#org3a50ad3">1.4. Reshaping</a>
|
||||
<li><a href="#org089a4b3">1.1. Vector</a></li>
|
||||
<li><a href="#org58db250">1.2. Matrix</a></li>
|
||||
<li><a href="#org4aca5fc">1.3. Tensor</a></li>
|
||||
<li><a href="#orgd39621d">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org02a8c91">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org70c5695">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge75fc7a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgba1202a">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgbd896a5">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org391e5e1">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org991688d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org2d7ce9a">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb73fcd4">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgd612c7a">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3a7c7f9">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org07340e9">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ca2d46">1.5. Access macros</a></li>
|
||||
<li><a href="#orgcf3292a">1.6. Set all elements</a>
|
||||
<li><a href="#org3b819c0">1.5. Access macros</a></li>
|
||||
<li><a href="#org23c5f74">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org80c1059">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgb2b6689">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge83fc4a">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org9d3744e">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6855e33">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgf214f68">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca7abb9">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3e0bc1b">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb0ef164">2. Matrix operations</a>
|
||||
<li><a href="#org15c8464">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org23ceba2">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf4c3105">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org148f0b8">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org824940b">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org157a568">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org22166cd">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org20ff312">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org93bbe8c">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org86a6492">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org22114b8">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8ad214f">2.5.1. C interface</a></li>
|
||||
<li><a href="#orge6ea302">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75ad755">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org3c9d08d">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf87917" class="outline-2">
|
||||
<h2 id="orgbf87917">-</h2>
|
||||
<div class="outline-text-2" id="text-orgbf87917">
|
||||
<div id="outline-container-org1e21992" class="outline-2">
|
||||
<h2 id="org1e21992">-</h2>
|
||||
<div class="outline-text-2" id="text-org1e21992">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org460d0cc" class="outline-2">
|
||||
<h2 id="org460d0cc"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orga26e0d5" class="outline-2">
|
||||
<h2 id="orga26e0d5"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgcb07658" class="outline-3">
|
||||
<h3 id="orgcb07658"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org089a4b3" class="outline-3">
|
||||
<h3 id="org089a4b3"><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">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org830cd81" class="outline-3">
|
||||
<h3 id="org830cd81"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org58db250" class="outline-3">
|
||||
<h3 id="org58db250"><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">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d38447" class="outline-3">
|
||||
<h3 id="org4d38447"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org4aca5fc" class="outline-3">
|
||||
<h3 id="org4aca5fc"><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">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a50ad3" class="outline-3">
|
||||
<h3 id="org3a50ad3"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgd39621d" class="outline-3">
|
||||
<h3 id="orgd39621d"><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-org02a8c91" class="outline-4">
|
||||
<h4 id="org02a8c91"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org991688d" class="outline-4">
|
||||
<h4 id="org991688d"><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>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70c5695" class="outline-4">
|
||||
<h4 id="org70c5695"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org2d7ce9a" class="outline-4">
|
||||
<h4 id="org2d7ce9a"><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>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge75fc7a" class="outline-4">
|
||||
<h4 id="orge75fc7a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgb73fcd4" class="outline-4">
|
||||
<h4 id="orgb73fcd4"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba1202a" class="outline-4">
|
||||
<h4 id="orgba1202a"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgd612c7a" class="outline-4">
|
||||
<h4 id="orgd612c7a"><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>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd896a5" class="outline-4">
|
||||
<h4 id="orgbd896a5"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org3a7c7f9" class="outline-4">
|
||||
<h4 id="org3a7c7f9"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org391e5e1" class="outline-4">
|
||||
<h4 id="org391e5e1"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org07340e9" class="outline-4">
|
||||
<h4 id="org07340e9"><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>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ca2d46" class="outline-3">
|
||||
<h3 id="org9ca2d46"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org3b819c0" class="outline-3">
|
||||
<h3 id="org3b819c0"><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
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf3292a" class="outline-3">
|
||||
<h3 id="orgcf3292a"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org23c5f74" class="outline-3">
|
||||
<h3 id="org23c5f74"><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-org80c1059" class="outline-4">
|
||||
<h4 id="org80c1059"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org9d3744e" class="outline-4">
|
||||
<h4 id="org9d3744e"><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>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2b6689" class="outline-4">
|
||||
<h4 id="orgb2b6689"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org6855e33" class="outline-4">
|
||||
<h4 id="org6855e33"><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>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge83fc4a" class="outline-4">
|
||||
<h4 id="orge83fc4a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgf214f68" class="outline-4">
|
||||
<h4 id="orgf214f68"><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>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca7abb9" class="outline-3">
|
||||
<h3 id="orgca7abb9"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org3e0bc1b" class="outline-3">
|
||||
<h3 id="org3e0bc1b"><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>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0ef164" class="outline-2">
|
||||
<h2 id="orgb0ef164"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org15c8464" class="outline-2">
|
||||
<h2 id="org15c8464"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org23ceba2" class="outline-3">
|
||||
<h3 id="org23ceba2"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org22166cd" class="outline-3">
|
||||
<h3 id="org22166cd"><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:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org7fc3d59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb990ef2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4c3105" class="outline-3">
|
||||
<h3 id="orgf4c3105"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org20ff312" class="outline-3">
|
||||
<h3 id="org20ff312"><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>
|
||||
@ -1022,7 +1022,7 @@ 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="orgb3d7111" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org10f92d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org148f0b8" class="outline-3">
|
||||
<h3 id="org148f0b8"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org93bbe8c" class="outline-3">
|
||||
<h3 id="org93bbe8c"><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:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org9a488c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e75230" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org824940b" class="outline-3">
|
||||
<h3 id="org824940b"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org86a6492" class="outline-3">
|
||||
<h3 id="org86a6492"><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
|
||||
@ -1334,7 +1334,7 @@ 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="org0d7dce4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50afa8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org157a568" class="outline-3">
|
||||
<h3 id="org157a568"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org22114b8" class="outline-3">
|
||||
<h3 id="org22114b8"><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>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org411c5f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80cd35f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ad214f" class="outline-4">
|
||||
<h4 id="org8ad214f"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orge6ea302" class="outline-4">
|
||||
<h4 id="orge6ea302"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75ad755" class="outline-3">
|
||||
<h3 id="org75ad755"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org3c9d08d" class="outline-3">
|
||||
<h3 id="org3c9d08d"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ 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: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</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>
|
||||
<!-- 2022-11-16 Wed 22:11 -->
|
||||
<!-- 2022-11-17 Thu 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgecb1254">1. Context handling</a>
|
||||
<li><a href="#org863145c">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org2b38c21">1.1. Data structure</a></li>
|
||||
<li><a href="#org91376bc">1.2. Creation</a></li>
|
||||
<li><a href="#orga5a2a5f">1.3. Locking</a></li>
|
||||
<li><a href="#orge3437cf">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org95ae664">1.5. Destroy</a></li>
|
||||
<li><a href="#orgd800f64">1.1. Data structure</a></li>
|
||||
<li><a href="#org5368f93">1.2. Creation</a></li>
|
||||
<li><a href="#org5e60cb8">1.3. Locking</a></li>
|
||||
<li><a href="#org4814289">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org602ab8d">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecb1254" class="outline-2">
|
||||
<h2 id="orgecb1254"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org863145c" class="outline-2">
|
||||
<h2 id="org863145c"><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,
|
||||
@ -338,7 +338,7 @@ 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="org7f1a9cb"><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="org53dfb3d"><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>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b38c21" class="outline-3">
|
||||
<h3 id="org2b38c21"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd800f64" class="outline-3">
|
||||
<h3 id="orgd800f64"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ 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="#org91376bc"><code>qmckl_context_create</code></a> <a href="#org95ae664"><code>qmckl_context_destroy</code></a> and <a href="#orge3437cf"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org5368f93"><code>qmckl_context_create</code></a> <a href="#org602ab8d"><code>qmckl_context_destroy</code></a> and <a href="#org4814289"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91376bc" class="outline-3">
|
||||
<h3 id="org91376bc"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org5368f93" class="outline-3">
|
||||
<h3 id="org5368f93"><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.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga5a2a5f" class="outline-3">
|
||||
<h3 id="orga5a2a5f"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org5e60cb8" class="outline-3">
|
||||
<h3 id="org5e60cb8"><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
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge3437cf" class="outline-3">
|
||||
<h3 id="orge3437cf"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org4814289" class="outline-3">
|
||||
<h3 id="org4814289"><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
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org95ae664" class="outline-3">
|
||||
<h3 id="org95ae664"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org602ab8d" class="outline-3">
|
||||
<h3 id="org602ab8d"><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.
|
||||
@ -469,7 +469,7 @@ 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: 2022-11-16 Wed 22:11</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</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>
|
||||
<!-- 2022-11-16 Wed 22:11 -->
|
||||
<!-- 2022-11-17 Thu 13:51 -->
|
||||
<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>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org82132a4">1. Context</a>
|
||||
<li><a href="#org9173501">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2109ad7">1.1. Data structure</a></li>
|
||||
<li><a href="#org493d554">1.2. Access functions</a></li>
|
||||
<li><a href="#org5c19101">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7b91a37">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgfd65da5">1.5. Test</a></li>
|
||||
<li><a href="#org632b941">1.1. Data structure</a></li>
|
||||
<li><a href="#org008cd2a">1.2. Access functions</a></li>
|
||||
<li><a href="#org770c033">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3c3caa8">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org01a9f99">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4bbde4c">2. Computation</a>
|
||||
<li><a href="#org9c643d1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org208ceab">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgfc14281">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga88b7c6">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd04772c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org09e8d9c">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org517f80b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgea9fe0f">2.1.5. Test</a></li>
|
||||
<li><a href="#org64b5ba0">2.1.1. Get</a></li>
|
||||
<li><a href="#org41471f8">2.1.2. Provide</a></li>
|
||||
<li><a href="#org622d767">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb12db3f">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org94185be">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga734560">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgb5e878d">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc686dd">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbacd41d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org161c4f5">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org24effcb">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgbc31c91">2.2.1. Get</a></li>
|
||||
<li><a href="#org98e9e62">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8e72b61">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgdd46a28">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82132a4" class="outline-2">
|
||||
<h2 id="org82132a4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9173501" class="outline-2">
|
||||
<h2 id="org9173501"><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:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2109ad7" class="outline-3">
|
||||
<h3 id="org2109ad7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org632b941" class="outline-3">
|
||||
<h3 id="org632b941"><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> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org493d554" class="outline-3">
|
||||
<h3 id="org493d554"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org008cd2a" class="outline-3">
|
||||
<h3 id="org008cd2a"><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
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c19101" class="outline-3">
|
||||
<h3 id="org5c19101"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org770c033" class="outline-3">
|
||||
<h3 id="org770c033"><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
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b91a37" class="outline-3">
|
||||
<h3 id="org7b91a37"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org3c3caa8" class="outline-3">
|
||||
<h3 id="org3c3caa8"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgfd65da5" class="outline-3">
|
||||
<h3 id="orgfd65da5"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org01a9f99" class="outline-3">
|
||||
<h3 id="org01a9f99"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4bbde4c" class="outline-2">
|
||||
<h2 id="org4bbde4c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9c643d1" class="outline-2">
|
||||
<h2 id="org9c643d1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org208ceab" class="outline-3">
|
||||
<h3 id="org208ceab"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgfc14281" class="outline-3">
|
||||
<h3 id="orgfc14281"><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-orga88b7c6" class="outline-4">
|
||||
<h4 id="orga88b7c6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org64b5ba0" class="outline-4">
|
||||
<h4 id="org64b5ba0"><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>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd04772c" class="outline-4">
|
||||
<h4 id="orgd04772c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org41471f8" class="outline-4">
|
||||
<h4 id="org41471f8"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09e8d9c" class="outline-4">
|
||||
<h4 id="org09e8d9c"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org622d767" class="outline-4">
|
||||
<h4 id="org622d767"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org1862640" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6eb8667" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org517f80b" class="outline-4">
|
||||
<h4 id="org517f80b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb12db3f" class="outline-4">
|
||||
<h4 id="orgb12db3f"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org44de35f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14fe973" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea9fe0f" class="outline-4">
|
||||
<h4 id="orgea9fe0f"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org94185be" class="outline-4">
|
||||
<h4 id="org94185be"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga734560" class="outline-3">
|
||||
<h3 id="orga734560"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgb5e878d" class="outline-3">
|
||||
<h3 id="orgb5e878d"><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-orgcc686dd" class="outline-4">
|
||||
<h4 id="orgcc686dd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbc31c91" class="outline-4">
|
||||
<h4 id="orgbc31c91"><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>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbacd41d" class="outline-4">
|
||||
<h4 id="orgbacd41d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org98e9e62" class="outline-4">
|
||||
<h4 id="org98e9e62"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org161c4f5" class="outline-4">
|
||||
<h4 id="org161c4f5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org8e72b61" class="outline-4">
|
||||
<h4 id="org8e72b61"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org15cf49c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc41c2da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24effcb" class="outline-4">
|
||||
<h4 id="org24effcb"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgdd46a28" class="outline-4">
|
||||
<h4 id="orgdd46a28"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org57e133e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org481b039" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:11</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org110e36c">1. Squared distance</a>
|
||||
<li><a href="#orgccf646b">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0fa980">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org12af97f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf8269af">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgca1dc57">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2a9ee6">2. Distance</a>
|
||||
<li><a href="#org5f89cb0">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga79a501">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org3b20974">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org65a0ef7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org812e7d5">2.1.2. C header</a></li>
|
||||
<li><a href="#orgc02deb5">2.1.3. Source</a></li>
|
||||
<li><a href="#org6544981">2.1.4. Performance</a></li>
|
||||
<li><a href="#org20f89d1">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3792018">2.1.2. C header</a></li>
|
||||
<li><a href="#org9ba9579">2.1.3. Source</a></li>
|
||||
<li><a href="#orgabe8215">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32d3b46">3. Rescaled Distance</a>
|
||||
<li><a href="#org48926f7">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga6aeed2">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org3e2b7d8">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3d5b4e6">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org226244c">3.1.2. C header</a></li>
|
||||
<li><a href="#org9703411">3.1.3. Source</a></li>
|
||||
<li><a href="#org856e751">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgf7c250b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1d94683">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf19f275">3.1.3. Source</a></li>
|
||||
<li><a href="#orge51574e">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge178e20">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org765ae0f">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc6dc93">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgaeb61b4">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org110e36c" class="outline-2">
|
||||
<h2 id="org110e36c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgccf646b" class="outline-2">
|
||||
<h2 id="orgccf646b"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc0fa980" class="outline-3">
|
||||
<h3 id="orgc0fa980"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org12af97f" class="outline-3">
|
||||
<h3 id="org12af97f"><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
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2e20ef8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeaa27cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8269af" class="outline-4">
|
||||
<h4 id="orgf8269af"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgca1dc57" class="outline-4">
|
||||
<h4 id="orgca1dc57"><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
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf2a9ee6" class="outline-2">
|
||||
<h2 id="orgf2a9ee6"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org5f89cb0" class="outline-2">
|
||||
<h2 id="org5f89cb0"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga79a501" class="outline-3">
|
||||
<h3 id="orga79a501"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org3b20974" class="outline-3">
|
||||
<h3 id="org3b20974"><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
|
||||
@ -693,7 +693,7 @@ 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="org66ce0a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc9c822" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65a0ef7" class="outline-4">
|
||||
<h4 id="org65a0ef7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org20f89d1" class="outline-4">
|
||||
<h4 id="org20f89d1"><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>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org812e7d5" class="outline-4">
|
||||
<h4 id="org812e7d5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3792018" class="outline-4">
|
||||
<h4 id="org3792018"><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> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc02deb5" class="outline-4">
|
||||
<h4 id="orgc02deb5"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9ba9579" class="outline-4">
|
||||
<h4 id="org9ba9579"><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>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6544981" class="outline-4">
|
||||
<h4 id="org6544981"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgabe8215" class="outline-4">
|
||||
<h4 id="orgabe8215"><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.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32d3b46" class="outline-2">
|
||||
<h2 id="org32d3b46"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org48926f7" class="outline-2">
|
||||
<h2 id="org48926f7"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga6aeed2" class="outline-3">
|
||||
<h3 id="orga6aeed2"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org3e2b7d8" class="outline-3">
|
||||
<h3 id="org3e2b7d8"><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
|
||||
@ -1036,7 +1036,7 @@ 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="orgff52677" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9494605" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d5b4e6" class="outline-4">
|
||||
<h4 id="org3d5b4e6"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf7c250b" class="outline-4">
|
||||
<h4 id="orgf7c250b"><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>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org226244c" class="outline-4">
|
||||
<h4 id="org226244c"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1d94683" class="outline-4">
|
||||
<h4 id="org1d94683"><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> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9703411" class="outline-4">
|
||||
<h4 id="org9703411"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf19f275" class="outline-4">
|
||||
<h4 id="orgf19f275"><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>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org856e751" class="outline-4">
|
||||
<h4 id="org856e751"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge51574e" class="outline-4">
|
||||
<h4 id="orge51574e"><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.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge178e20" class="outline-2">
|
||||
<h2 id="orge178e20"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org765ae0f" class="outline-2">
|
||||
<h2 id="org765ae0f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgbc6dc93" class="outline-3">
|
||||
<h3 id="orgbc6dc93"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgaeb61b4" class="outline-3">
|
||||
<h3 id="orgaeb61b4"><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
|
||||
@ -1438,7 +1438,7 @@ 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="org473615d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14fff92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ 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: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</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>
|
||||
<!-- 2022-11-16 Wed 22:11 -->
|
||||
<!-- 2022-11-17 Thu 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org81afc82">1. Context</a>
|
||||
<li><a href="#orgce5cd44">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org40c240e">1.1. Data structure</a></li>
|
||||
<li><a href="#org2a20f39">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4a31894">1.3. Access functions</a>
|
||||
<li><a href="#orgbdd2034">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc1665e1">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org24ebdac">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org486794b">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org7baa8e5">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb8e0c9b">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org04e9b72">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org8edc441">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org0a9bfc8">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e9a608">1.4. Test</a></li>
|
||||
<li><a href="#orgb985e98">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfd85498">2. Computation</a>
|
||||
<li><a href="#org5239e19">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgef22bfa">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org1d5be8a">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf2b56c">2.1.1. Get</a></li>
|
||||
<li><a href="#org3796ec1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org044f71c">2.1.3. Test</a></li>
|
||||
<li><a href="#org9fa7b67">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfce693a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3ffceee">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21cce83">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orga4aa2a3">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge4b19c0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfc8497b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1e42784">2.2.3. Test</a></li>
|
||||
<li><a href="#org1b17a3d">2.2.1. Get</a></li>
|
||||
<li><a href="#org491890b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0a31318">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d6dd2c">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org848e136">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2be2b7b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgabb3cf3">2.3.2. Compute</a></li>
|
||||
<li><a href="#org612e81c">2.3.3. Test</a></li>
|
||||
<li><a href="#org1a3a1d4">2.3.1. Get</a></li>
|
||||
<li><a href="#org90c48eb">2.3.2. Compute</a></li>
|
||||
<li><a href="#org62e8738">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39d58b1">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org9102ed1">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orged90cfb">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd8f1c1e">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9af87c1">2.4.3. Test</a></li>
|
||||
<li><a href="#org5f2851f">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf53d334">2.4.2. Compute</a></li>
|
||||
<li><a href="#orge847718">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc713c24">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgf546c58">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81afc82" class="outline-2">
|
||||
<h2 id="org81afc82"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgce5cd44" class="outline-2">
|
||||
<h2 id="orgce5cd44"><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:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40c240e" class="outline-3">
|
||||
<h3 id="org40c240e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbdd2034" class="outline-3">
|
||||
<h3 id="orgbdd2034"><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">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a20f39" class="outline-3">
|
||||
<h3 id="org2a20f39"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc1665e1" class="outline-3">
|
||||
<h3 id="orgc1665e1"><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
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a31894" class="outline-3">
|
||||
<h3 id="org4a31894"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org24ebdac" class="outline-3">
|
||||
<h3 id="org24ebdac"><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
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org486794b" class="outline-4">
|
||||
<h4 id="org486794b"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org04e9b72" class="outline-4">
|
||||
<h4 id="org04e9b72"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7baa8e5" class="outline-4">
|
||||
<h4 id="org7baa8e5"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org8edc441" class="outline-4">
|
||||
<h4 id="org8edc441"><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
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8e0c9b" class="outline-4">
|
||||
<h4 id="orgb8e0c9b"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org0a9bfc8" class="outline-4">
|
||||
<h4 id="org0a9bfc8"><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
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e9a608" class="outline-3">
|
||||
<h3 id="org3e9a608"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb985e98" class="outline-3">
|
||||
<h3 id="orgb985e98"><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>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd85498" class="outline-2">
|
||||
<h2 id="orgfd85498"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5239e19" class="outline-2">
|
||||
<h2 id="org5239e19"><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
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef22bfa" class="outline-3">
|
||||
<h3 id="orgef22bfa"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org1d5be8a" class="outline-3">
|
||||
<h3 id="org1d5be8a"><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-orgcf2b56c" class="outline-4">
|
||||
<h4 id="orgcf2b56c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9fa7b67" class="outline-4">
|
||||
<h4 id="org9fa7b67"><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>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3796ec1" class="outline-4">
|
||||
<h4 id="org3796ec1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfce693a" class="outline-4">
|
||||
<h4 id="orgfce693a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org126b6ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86b540a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org044f71c" class="outline-4">
|
||||
<h4 id="org044f71c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org3ffceee" class="outline-4">
|
||||
<h4 id="org3ffceee"><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>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21cce83" class="outline-3">
|
||||
<h3 id="org21cce83"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orga4aa2a3" class="outline-3">
|
||||
<h3 id="orga4aa2a3"><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
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4b19c0" class="outline-4">
|
||||
<h4 id="orge4b19c0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1b17a3d" class="outline-4">
|
||||
<h4 id="org1b17a3d"><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>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc8497b" class="outline-4">
|
||||
<h4 id="orgfc8497b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org491890b" class="outline-4">
|
||||
<h4 id="org491890b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org59963ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbdda5ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e42784" class="outline-4">
|
||||
<h4 id="org1e42784"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0a31318" class="outline-4">
|
||||
<h4 id="org0a31318"><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];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7d6dd2c" class="outline-3">
|
||||
<h3 id="org7d6dd2c"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org848e136" class="outline-3">
|
||||
<h3 id="org848e136"><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-org2be2b7b" class="outline-4">
|
||||
<h4 id="org2be2b7b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1a3a1d4" class="outline-4">
|
||||
<h4 id="org1a3a1d4"><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>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabb3cf3" class="outline-4">
|
||||
<h4 id="orgabb3cf3"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org90c48eb" class="outline-4">
|
||||
<h4 id="org90c48eb"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org1bac627" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d4dbf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org612e81c" class="outline-4">
|
||||
<h4 id="org612e81c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org62e8738" class="outline-4">
|
||||
<h4 id="org62e8738"><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">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39d58b1" class="outline-3">
|
||||
<h3 id="org39d58b1"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org9102ed1" class="outline-3">
|
||||
<h3 id="org9102ed1"><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
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged90cfb" class="outline-4">
|
||||
<h4 id="orged90cfb"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5f2851f" class="outline-4">
|
||||
<h4 id="org5f2851f"><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>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8f1c1e" class="outline-4">
|
||||
<h4 id="orgd8f1c1e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf53d334" class="outline-4">
|
||||
<h4 id="orgf53d334"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org2a90611" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28e547b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9af87c1" class="outline-4">
|
||||
<h4 id="org9af87c1"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orge847718" class="outline-4">
|
||||
<h4 id="orge847718"><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];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc713c24" class="outline-3">
|
||||
<h3 id="orgc713c24"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgf546c58" class="outline-3">
|
||||
<h3 id="orgf546c58"><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: 2022-11-16 Wed 22:11</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:51 -->
|
||||
<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>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9d9faf0">-</a></li>
|
||||
<li><a href="#org43697d4">1. Decoding errors</a></li>
|
||||
<li><a href="#org679db72">2. Data structure in context</a></li>
|
||||
<li><a href="#org08ef3e9">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org54eec95">4. Get the error</a></li>
|
||||
<li><a href="#org7013d95">5. Failing</a></li>
|
||||
<li><a href="#org5ddb175">6. Last error</a>
|
||||
<li><a href="#orgbec6fae">-</a></li>
|
||||
<li><a href="#orgb151551">1. Decoding errors</a></li>
|
||||
<li><a href="#org63a702b">2. Data structure in context</a></li>
|
||||
<li><a href="#org3db830b">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org80177f7">4. Get the error</a></li>
|
||||
<li><a href="#orge9ec11c">5. Failing</a></li>
|
||||
<li><a href="#orgd697896">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org7333eb6">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org90a42b4">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae66796">7. Helper functions for debugging</a>
|
||||
<li><a href="#org9abd7d7">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org047effb">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org5885d8d">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d9faf0" class="outline-2">
|
||||
<h2 id="org9d9faf0">-</h2>
|
||||
<div class="outline-text-2" id="text-org9d9faf0">
|
||||
<div id="outline-container-orgbec6fae" class="outline-2">
|
||||
<h2 id="orgbec6fae">-</h2>
|
||||
<div class="outline-text-2" id="text-orgbec6fae">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ 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="org8a36ab9"><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="orgb84e0d3"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orga591a58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb40b1c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43697d4" class="outline-2">
|
||||
<h2 id="org43697d4"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgb151551" class="outline-2">
|
||||
<h2 id="orgb151551"><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
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org679db72" class="outline-2">
|
||||
<h2 id="org679db72"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org63a702b" class="outline-2">
|
||||
<h2 id="org63a702b"><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
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08ef3e9" class="outline-2">
|
||||
<h2 id="org08ef3e9"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org3db830b" class="outline-2">
|
||||
<h2 id="org3db830b"><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>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org54eec95" class="outline-2">
|
||||
<h2 id="org54eec95"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org80177f7" class="outline-2">
|
||||
<h2 id="org80177f7"><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
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7013d95" class="outline-2">
|
||||
<h2 id="org7013d95"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orge9ec11c" class="outline-2">
|
||||
<h2 id="orge9ec11c"><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
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ddb175" class="outline-2">
|
||||
<h2 id="org5ddb175"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgd697896" class="outline-2">
|
||||
<h2 id="orgd697896"><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>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7333eb6" class="outline-3">
|
||||
<h3 id="org7333eb6"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org90a42b4" class="outline-3">
|
||||
<h3 id="org90a42b4"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae66796" class="outline-2">
|
||||
<h2 id="orgae66796"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org9abd7d7" class="outline-2">
|
||||
<h2 id="org9abd7d7"><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
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org047effb" class="outline-3">
|
||||
<h3 id="org047effb"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org5885d8d" class="outline-3">
|
||||
<h3 id="org5885d8d"><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: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</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>
|
||||
<!-- 2022-11-16 Wed 22:11 -->
|
||||
<!-- 2022-11-17 Thu 13:51 -->
|
||||
<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>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf136361">1. Python</a>
|
||||
<li><a href="#org85eb880">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3d5626">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org77bc433">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67477c9">2. Fortran</a>
|
||||
<li><a href="#orgfe69cb2">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgb94449f">2.1. Checking errors</a></li>
|
||||
<li><a href="#orge3d6337">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org3be231f">2.1. Checking errors</a></li>
|
||||
<li><a href="#org16a343f">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf136361" class="outline-2">
|
||||
<h2 id="orgf136361"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org85eb880" class="outline-2">
|
||||
<h2 id="org85eb880"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc3d5626" class="outline-3">
|
||||
<h3 id="orgc3d5626"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org77bc433" class="outline-3">
|
||||
<h3 id="org77bc433"><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
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67477c9" class="outline-2">
|
||||
<h2 id="org67477c9"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgfe69cb2" class="outline-2">
|
||||
<h2 id="orgfe69cb2"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb94449f" class="outline-3">
|
||||
<h3 id="orgb94449f"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org3be231f" class="outline-3">
|
||||
<h3 id="org3be231f"><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
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orgf1ff935"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgd3a80a2"><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>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3d6337" class="outline-3">
|
||||
<h3 id="orge3d6337"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org16a343f" class="outline-3">
|
||||
<h3 id="org16a343f"><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
|
||||
@ -781,7 +781,7 @@ 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: 2022-11-16 Wed 22:11</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -333,44 +333,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfd0dbba">1. Context</a>
|
||||
<li><a href="#org1c608c6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd71c821">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb211cec">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf0f1b10">1.1. Data structure</a></li>
|
||||
<li><a href="#org92e18af">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf8f3f3a">2. Computation</a>
|
||||
<li><a href="#orgedf36f0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orged4d535">2.1. Kinetic energy</a>
|
||||
<li><a href="#org1957960">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge164c7b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcf32424">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3074592">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfede70b">2.1.4. Test</a></li>
|
||||
<li><a href="#orgcd1d2a0">2.1.1. Get</a></li>
|
||||
<li><a href="#org420e695">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6649242">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgaf29a82">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34c3d12">2.2. Potential energy</a>
|
||||
<li><a href="#org1dad982">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8cb81a3">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ceecca">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbd6a11d">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org6147042">2.2.4. Test</a></li>
|
||||
<li><a href="#org2509b0d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgeeeed04">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4b44bd8">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org38455ee">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org31a8275">2.3. Local energy</a>
|
||||
<li><a href="#org7cb799b">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org5686e7a">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf4e9269">2.3.2. Provide</a></li>
|
||||
<li><a href="#org23fd784">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgda605c8">2.3.4. Test</a></li>
|
||||
<li><a href="#org4d67ff7">2.3.1. Get</a></li>
|
||||
<li><a href="#orgaa2f506">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9d0620e">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org58c205f">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgadb8c86">2.4. Drift vector</a>
|
||||
<li><a href="#orgbe8eefe">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgf57669f">2.4.1. Get</a></li>
|
||||
<li><a href="#org57c4b19">2.4.2. Provide</a></li>
|
||||
<li><a href="#org4e1f677">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org253772c">2.4.4. Test</a></li>
|
||||
<li><a href="#orgcae44e8">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf38ac06">2.4.2. Provide</a></li>
|
||||
<li><a href="#org9e3e064">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org22c2065">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd0dbba" class="outline-2">
|
||||
<h2 id="orgfd0dbba"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1c608c6" class="outline-2">
|
||||
<h2 id="org1c608c6"><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:
|
||||
@ -453,8 +453,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd71c821" class="outline-3">
|
||||
<h3 id="orgd71c821"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf0f1b10" class="outline-3">
|
||||
<h3 id="orgf0f1b10"><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> {
|
||||
@ -488,8 +488,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb211cec" class="outline-3">
|
||||
<h3 id="orgb211cec"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org92e18af" class="outline-3">
|
||||
<h3 id="org92e18af"><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
|
||||
@ -504,12 +504,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8f3f3a" class="outline-2">
|
||||
<h2 id="orgf8f3f3a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgedf36f0" class="outline-2">
|
||||
<h2 id="orgedf36f0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orged4d535" class="outline-3">
|
||||
<h3 id="orged4d535"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org1957960" class="outline-3">
|
||||
<h3 id="org1957960"><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:
|
||||
@ -533,8 +533,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge164c7b" class="outline-4">
|
||||
<h4 id="orge164c7b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgcd1d2a0" class="outline-4">
|
||||
<h4 id="orgcd1d2a0"><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>);
|
||||
@ -543,14 +543,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf32424" class="outline-4">
|
||||
<h4 id="orgcf32424"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org420e695" class="outline-4">
|
||||
<h4 id="org420e695"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3074592" class="outline-4">
|
||||
<h4 id="org3074592"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org6649242" class="outline-4">
|
||||
<h4 id="org6649242"><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="org29d21c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20d264e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -779,12 +779,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfede70b" class="outline-4">
|
||||
<h4 id="orgfede70b"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgaf29a82" class="outline-4">
|
||||
<h4 id="orgaf29a82"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org34c3d12" class="outline-3">
|
||||
<h3 id="org34c3d12"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org1dad982" class="outline-3">
|
||||
<h3 id="org1dad982"><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
|
||||
@ -820,8 +820,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cb81a3" class="outline-4">
|
||||
<h4 id="org8cb81a3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2509b0d" class="outline-4">
|
||||
<h4 id="org2509b0d"><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>);
|
||||
@ -830,14 +830,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ceecca" class="outline-4">
|
||||
<h4 id="org9ceecca"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgeeeed04" class="outline-4">
|
||||
<h4 id="orgeeeed04"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd6a11d" class="outline-4">
|
||||
<h4 id="orgbd6a11d"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org4b44bd8" class="outline-4">
|
||||
<h4 id="org4b44bd8"><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="org7262a02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f3082e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6147042" class="outline-4">
|
||||
<h4 id="org6147042"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org38455ee" class="outline-4">
|
||||
<h4 id="org38455ee"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org31a8275" class="outline-3">
|
||||
<h3 id="org31a8275"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org7cb799b" class="outline-3">
|
||||
<h3 id="org7cb799b"><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.
|
||||
@ -983,8 +983,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5686e7a" class="outline-4">
|
||||
<h4 id="org5686e7a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4d67ff7" class="outline-4">
|
||||
<h4 id="org4d67ff7"><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>);
|
||||
@ -993,14 +993,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4e9269" class="outline-4">
|
||||
<h4 id="orgf4e9269"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaa2f506" class="outline-4">
|
||||
<h4 id="orgaa2f506"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23fd784" class="outline-4">
|
||||
<h4 id="org23fd784"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org9d0620e" class="outline-4">
|
||||
<h4 id="org9d0620e"><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="org7aa3dc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org33f68c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1096,12 +1096,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda605c8" class="outline-4">
|
||||
<h4 id="orgda605c8"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org58c205f" class="outline-4">
|
||||
<h4 id="org58c205f"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgadb8c86" class="outline-3">
|
||||
<h3 id="orgadb8c86"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgbe8eefe" class="outline-3">
|
||||
<h3 id="orgbe8eefe"><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
|
||||
@ -1115,8 +1115,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf57669f" class="outline-4">
|
||||
<h4 id="orgf57669f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgcae44e8" class="outline-4">
|
||||
<h4 id="orgcae44e8"><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>);
|
||||
@ -1125,14 +1125,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57c4b19" class="outline-4">
|
||||
<h4 id="org57c4b19"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf38ac06" class="outline-4">
|
||||
<h4 id="orgf38ac06"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e1f677" class="outline-4">
|
||||
<h4 id="org4e1f677"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org9e3e064" class="outline-4">
|
||||
<h4 id="org9e3e064"><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="orgf7ef8fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85a1c53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,15 +1353,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org253772c" class="outline-4">
|
||||
<h4 id="org253772c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org22c2065" class="outline-4">
|
||||
<h4 id="org22c2065"><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: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1ea2f8c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org5d4f682">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgced1994">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgf0869d1">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgc639546">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org8177e20">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgc5e748d">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org2cd4a3e">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ea2f8c" class="outline-2">
|
||||
<h2 id="org1ea2f8c"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgc639546" class="outline-2">
|
||||
<h2 id="orgc639546"><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
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d4f682" class="outline-2">
|
||||
<h2 id="org5d4f682"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org8177e20" class="outline-2">
|
||||
<h2 id="org8177e20"><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
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgced1994" class="outline-2">
|
||||
<h2 id="orgced1994"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgc5e748d" class="outline-2">
|
||||
<h2 id="orgc5e748d"><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
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf0869d1" class="outline-2">
|
||||
<h2 id="orgf0869d1"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org2cd4a3e" class="outline-2">
|
||||
<h2 id="org2cd4a3e"><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
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_mo.html
150
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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -311,49 +311,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org13ae38c">1. Context</a>
|
||||
<li><a href="#orgd629739">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0708c5c">1.1. Data structure</a></li>
|
||||
<li><a href="#org33968dc">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga2b2f46">1.3. Access functions</a>
|
||||
<li><a href="#org7375338">1.1. Data structure</a></li>
|
||||
<li><a href="#org791fc3f">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9d43731">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf758d4c">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org405a3a5">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad89ec7">1.4. Update</a>
|
||||
<li><a href="#org5f8105e">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org00b0371">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org54d0c1e">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5368ce">2. Computation</a>
|
||||
<li><a href="#orgb1f8db8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org65c4bf5">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org4b6c637">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge79adfe">2.1.1. Get</a></li>
|
||||
<li><a href="#org93671e8">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3b6fe8f">2.1.3. Compute</a></li>
|
||||
<li><a href="#org93f48a7">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org5873150">2.1.1. Get</a></li>
|
||||
<li><a href="#org4477af1">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgae0cded">2.1.3. Compute</a></li>
|
||||
<li><a href="#org33673cd">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5f5039">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org5cdcf76">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org64e502f">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf1f8dd2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0171795">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgfa65839">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgb0b35f6">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb3fd8a0">2.2.2. Provide</a></li>
|
||||
<li><a href="#org01d5a6d">2.2.3. Compute</a></li>
|
||||
<li><a href="#org6d0cd06">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5796bd">2.3. Test</a></li>
|
||||
<li><a href="#org2dcfd4c">2.3. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org95cae9b">2.3.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb5f3a4">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13ae38c" class="outline-2">
|
||||
<h2 id="org13ae38c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd629739" class="outline-2">
|
||||
<h2 id="orgd629739"><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:
|
||||
@ -433,8 +438,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0708c5c" class="outline-3">
|
||||
<h3 id="org0708c5c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7375338" class="outline-3">
|
||||
<h3 id="org7375338"><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> {
|
||||
@ -486,8 +491,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33968dc" class="outline-3">
|
||||
<h3 id="org33968dc"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org791fc3f" class="outline-3">
|
||||
<h3 id="org791fc3f"><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
|
||||
@ -507,8 +512,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2b2f46" class="outline-3">
|
||||
<h3 id="orga2b2f46"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org9d43731" class="outline-3">
|
||||
<h3 id="org9d43731"><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
|
||||
@ -521,13 +526,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf758d4c" class="outline-4">
|
||||
<h4 id="orgf758d4c"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org405a3a5" class="outline-4">
|
||||
<h4 id="org405a3a5"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad89ec7" class="outline-3">
|
||||
<h3 id="orgad89ec7"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org5f8105e" class="outline-3">
|
||||
<h3 id="org5f8105e"><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
|
||||
@ -548,22 +553,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00b0371" class="outline-4">
|
||||
<h4 id="org00b0371"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org54d0c1e" class="outline-4">
|
||||
<h4 id="org54d0c1e"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5368ce" class="outline-2">
|
||||
<h2 id="orge5368ce"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb1f8db8" class="outline-2">
|
||||
<h2 id="orgb1f8db8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org65c4bf5" class="outline-3">
|
||||
<h3 id="org65c4bf5"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org4b6c637" class="outline-3">
|
||||
<h3 id="org4b6c637"><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-orge79adfe" class="outline-4">
|
||||
<h4 id="orge79adfe"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5873150" class="outline-4">
|
||||
<h4 id="org5873150"><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>
|
||||
@ -587,8 +592,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93671e8" class="outline-4">
|
||||
<h4 id="org93671e8"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org4477af1" class="outline-4">
|
||||
<h4 id="org4477af1"><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>);
|
||||
@ -673,10 +678,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b6fe8f" class="outline-4">
|
||||
<h4 id="org3b6fe8f"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgae0cded" class="outline-4">
|
||||
<h4 id="orgae0cded"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org3bfc584" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01824c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +855,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93f48a7" class="outline-4">
|
||||
<h4 id="org93f48a7"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org33673cd" class="outline-4">
|
||||
<h4 id="org33673cd"><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
|
||||
@ -944,12 +949,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5f5039" class="outline-3">
|
||||
<h3 id="orge5f5039"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org5cdcf76" class="outline-3">
|
||||
<h3 id="org5cdcf76"><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-org64e502f" class="outline-4">
|
||||
<h4 id="org64e502f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb0b35f6" class="outline-4">
|
||||
<h4 id="orgb0b35f6"><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>
|
||||
@ -973,8 +978,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1f8dd2" class="outline-4">
|
||||
<h4 id="orgf1f8dd2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb3fd8a0" class="outline-4">
|
||||
<h4 id="orgb3fd8a0"><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>);
|
||||
@ -1058,10 +1063,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0171795" class="outline-4">
|
||||
<h4 id="org0171795"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org01d5a6d" class="outline-4">
|
||||
<h4 id="org01d5a6d"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4525953" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org413f3e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1238,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa65839" class="outline-4">
|
||||
<h4 id="orgfa65839"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org6d0cd06" class="outline-4">
|
||||
<h4 id="org6d0cd06"><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
|
||||
@ -1380,14 +1385,37 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5796bd" class="outline-3">
|
||||
<h3 id="orgf5796bd"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org2dcfd4c" class="outline-3">
|
||||
<h3 id="org2dcfd4c"><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
|
||||
may get out of the range of double precision. A simple fix is to
|
||||
rescale the MO coefficients to put back the determinants in the
|
||||
correct range.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
<span style="color: #0000ff;">qmckl_mo_basis_rescale</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">scaling_factor</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95cae9b" class="outline-4">
|
||||
<h4 id="org95cae9b"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb5f3a4" class="outline-3">
|
||||
<h3 id="orgbb5f3a4"><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: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</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>
|
||||
<!-- 2022-11-16 Wed 22:11 -->
|
||||
<!-- 2022-11-17 Thu 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org343db21">1. Context</a>
|
||||
<li><a href="#org1bf77ac">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4ee976">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc7de979">1.2. Access functions</a></li>
|
||||
<li><a href="#org3be745f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1fa85bb">1.4. Test</a></li>
|
||||
<li><a href="#orgd40752e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf9d45ff">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbeb871a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf1507a8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org57e2134">2. Computation</a>
|
||||
<li><a href="#org13cc63b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbdbac3">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgec41ad0">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge0aa5f9">2.1.1. Get</a></li>
|
||||
<li><a href="#org83d98ee">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga7db552">2.1.3. Test</a></li>
|
||||
<li><a href="#org4417be0">2.1.1. Get</a></li>
|
||||
<li><a href="#org599b2a0">2.1.2. Compute</a></li>
|
||||
<li><a href="#org24c9516">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87d3ed4">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orge5984a6">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4df49f4">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfbc4cf0">2.2.2. Compute</a></li>
|
||||
<li><a href="#org902ef03">2.2.3. Test</a></li>
|
||||
<li><a href="#orge5365e5">2.2.1. Get</a></li>
|
||||
<li><a href="#org5c87f7c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org135c98c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org343db21" class="outline-2">
|
||||
<h2 id="org343db21"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1bf77ac" class="outline-2">
|
||||
<h2 id="org1bf77ac"><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:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4ee976" class="outline-3">
|
||||
<h3 id="orgd4ee976"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd40752e" class="outline-3">
|
||||
<h3 id="orgd40752e"><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> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7de979" class="outline-3">
|
||||
<h3 id="orgc7de979"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf9d45ff" class="outline-3">
|
||||
<h3 id="orgf9d45ff"><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
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3be745f" class="outline-3">
|
||||
<h3 id="org3be745f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbeb871a" class="outline-3">
|
||||
<h3 id="orgbeb871a"><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
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fa85bb" class="outline-3">
|
||||
<h3 id="org1fa85bb"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf1507a8" class="outline-3">
|
||||
<h3 id="orgf1507a8"><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;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57e2134" class="outline-2">
|
||||
<h2 id="org57e2134"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org13cc63b" class="outline-2">
|
||||
<h2 id="org13cc63b"><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
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbdbac3" class="outline-3">
|
||||
<h3 id="orgcbdbac3"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgec41ad0" class="outline-3">
|
||||
<h3 id="orgec41ad0"><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-orge0aa5f9" class="outline-4">
|
||||
<h4 id="orge0aa5f9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4417be0" class="outline-4">
|
||||
<h4 id="org4417be0"><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>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83d98ee" class="outline-4">
|
||||
<h4 id="org83d98ee"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org599b2a0" class="outline-4">
|
||||
<h4 id="org599b2a0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb5ab209" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb40b46b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7db552" class="outline-4">
|
||||
<h4 id="orga7db552"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org24c9516" class="outline-4">
|
||||
<h4 id="org24c9516"><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>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87d3ed4" class="outline-3">
|
||||
<h3 id="org87d3ed4"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orge5984a6" class="outline-3">
|
||||
<h3 id="orge5984a6"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4df49f4" class="outline-4">
|
||||
<h4 id="org4df49f4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge5365e5" class="outline-4">
|
||||
<h4 id="orge5365e5"><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>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbc4cf0" class="outline-4">
|
||||
<h4 id="orgfbc4cf0"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5c87f7c" class="outline-4">
|
||||
<h4 id="org5c87f7c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8056323" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9a1725b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org902ef03" class="outline-4">
|
||||
<h4 id="org902ef03"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org135c98c" class="outline-4">
|
||||
<h4 id="org135c98c"><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>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:11</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org219a320">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgd95706d">2. Precision</a></li>
|
||||
<li><a href="#org0e19805">3. Range</a></li>
|
||||
<li><a href="#org5cdb8be">4. Helper functions</a></li>
|
||||
<li><a href="#orgafd08a4">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2e789d0">2. Precision</a></li>
|
||||
<li><a href="#org9720818">3. Range</a></li>
|
||||
<li><a href="#orgf15784d">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org219a320" class="outline-2">
|
||||
<h2 id="org219a320"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgafd08a4" class="outline-2">
|
||||
<h2 id="orgafd08a4"><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
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org139c9ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28b352a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd95706d" class="outline-2">
|
||||
<h2 id="orgd95706d"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org2e789d0" class="outline-2">
|
||||
<h2 id="org2e789d0"><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
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e19805" class="outline-2">
|
||||
<h2 id="org0e19805"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org9720818" class="outline-2">
|
||||
<h2 id="org9720818"><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
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5cdb8be" class="outline-2">
|
||||
<h2 id="org5cdb8be"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf15784d" class="outline-2">
|
||||
<h2 id="orgf15784d"><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.
|
||||
@ -581,7 +581,7 @@ 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: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</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>
|
||||
<!-- 2022-11-16 Wed 22:11 -->
|
||||
<!-- 2022-11-17 Thu 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org51617a9">1. Context</a>
|
||||
<li><a href="#org18fa36e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3528be8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd01e4d4">1.2. Access functions</a>
|
||||
<li><a href="#org1b2121f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbfbc137">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org29285d3">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgdff148b">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgcd48ea2">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org692c718">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8000f7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2f9067a">1.4. Test</a></li>
|
||||
<li><a href="#orgb3e3749">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org21fff7e">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51617a9" class="outline-2">
|
||||
<h2 id="org51617a9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org18fa36e" class="outline-2">
|
||||
<h2 id="org18fa36e"><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:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3528be8" class="outline-3">
|
||||
<h3 id="org3528be8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1b2121f" class="outline-3">
|
||||
<h3 id="org1b2121f"><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> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd01e4d4" class="outline-3">
|
||||
<h3 id="orgd01e4d4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbfbc137" class="outline-3">
|
||||
<h3 id="orgbfbc137"><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
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29285d3" class="outline-4">
|
||||
<h4 id="org29285d3"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgcd48ea2" class="outline-4">
|
||||
<h4 id="orgcd48ea2"><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.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdff148b" class="outline-4">
|
||||
<h4 id="orgdff148b"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org692c718" class="outline-4">
|
||||
<h4 id="org692c718"><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).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge8000f7" class="outline-3">
|
||||
<h3 id="orge8000f7"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb3e3749" class="outline-3">
|
||||
<h3 id="orgb3e3749"><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
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2f9067a" class="outline-3">
|
||||
<h3 id="org2f9067a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org21fff7e" class="outline-3">
|
||||
<h3 id="org21fff7e"><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>*/
|
||||
@ -695,7 +695,7 @@ 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: 2022-11-16 Wed 22:11</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:51</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org421b680">1. Headers</a></li>
|
||||
<li><a href="#org841966a">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org4491e29">1. Headers</a></li>
|
||||
<li><a href="#orgda52269">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org1f00f58">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orged7a3fb">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcd1ace7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2543e6c">2.1.2. C header</a></li>
|
||||
<li><a href="#orga97718d">2.1.3. C source</a></li>
|
||||
<li><a href="#org0bade37">2.1.4. Performance</a></li>
|
||||
<li><a href="#org89c89cf">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6e4bf56">2.1.2. C header</a></li>
|
||||
<li><a href="#org1119b99">2.1.3. C source</a></li>
|
||||
<li><a href="#org504797d">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf24af17">3. Woodbury 2x2</a>
|
||||
<li><a href="#orged4d9fd">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgbfe74ec">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org1faaa5e">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8ac3f94">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8be44e7">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdefb9b4">3.1.3. C source</a></li>
|
||||
<li><a href="#org5abc814">3.1.4. Performance</a></li>
|
||||
<li><a href="#org42f9733">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org32e8e94">3.1.2. C header</a></li>
|
||||
<li><a href="#org746da51">3.1.3. C source</a></li>
|
||||
<li><a href="#orgc3cf196">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc309293">4. Woodbury 3x3</a>
|
||||
<li><a href="#org787dfb6">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org50fa4c9">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgbc149b4">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd7f05e5">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org5b7517b">4.1.2. C header</a></li>
|
||||
<li><a href="#org545fd8b">4.1.3. C source</a></li>
|
||||
<li><a href="#org19e69b3">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgfd7f163">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd4383e4">4.1.2. C header</a></li>
|
||||
<li><a href="#orga12303c">4.1.3. C source</a></li>
|
||||
<li><a href="#org2b19664">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73fcf46">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org07f7f09">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org61339ae">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgf99c816">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdb95fe3">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org206d58b">5.1.2. C header</a></li>
|
||||
<li><a href="#orgafc6e71">5.1.3. C source</a></li>
|
||||
<li><a href="#org20ee433">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgc9f336d">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org6db66a8">5.1.2. C header</a></li>
|
||||
<li><a href="#org878a30f">5.1.3. C source</a></li>
|
||||
<li><a href="#org69f8a6f">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc23bb36">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgb3feb16">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org35d8e4f">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgfe5dbea">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgccc015b">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbd73af7">6.1.2. C header</a></li>
|
||||
<li><a href="#orgc2e0b4c">6.1.3. C source</a></li>
|
||||
<li><a href="#org8a5637f">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org1300312">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org3384474">6.1.2. C header</a></li>
|
||||
<li><a href="#org81e4fc0">6.1.3. C source</a></li>
|
||||
<li><a href="#orga2add19">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a30d5a">7. Helper Functions</a>
|
||||
<li><a href="#org6b7066c">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbea8fa9">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgc3aa24a">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org489741f">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org59d6af9">7.1.2. C header</a></li>
|
||||
<li><a href="#org8a41159">7.1.3. C source</a></li>
|
||||
<li><a href="#org44fe37c">7.1.4. Performance</a></li>
|
||||
<li><a href="#org4ba839b">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orge8a200e">7.1.2. C header</a></li>
|
||||
<li><a href="#org9608256">7.1.3. C source</a></li>
|
||||
<li><a href="#org3a1730b">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc722116">8. End of files</a></li>
|
||||
<li><a href="#org9b11cf2">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org421b680" class="outline-2">
|
||||
<h2 id="org421b680"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org4491e29" class="outline-2">
|
||||
<h2 id="org4491e29"><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>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org841966a" class="outline-2">
|
||||
<h2 id="org841966a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgda52269" class="outline-2">
|
||||
<h2 id="orgda52269"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1f00f58" class="outline-3">
|
||||
<h3 id="org1f00f58"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orged7a3fb" class="outline-3">
|
||||
<h3 id="orged7a3fb"><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
|
||||
@ -478,7 +478,7 @@ 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="orgc34765e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org638026a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd1ace7" class="outline-4">
|
||||
<h4 id="orgcd1ace7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org89c89cf" class="outline-4">
|
||||
<h4 id="org89c89cf"><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>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2543e6c" class="outline-4">
|
||||
<h4 id="org2543e6c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6e4bf56" class="outline-4">
|
||||
<h4 id="org6e4bf56"><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> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga97718d" class="outline-4">
|
||||
<h4 id="orga97718d"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org1119b99" class="outline-4">
|
||||
<h4 id="org1119b99"><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>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bade37" class="outline-4">
|
||||
<h4 id="org0bade37"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org504797d" class="outline-4">
|
||||
<h4 id="org504797d"><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
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf24af17" class="outline-2">
|
||||
<h2 id="orgf24af17"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orged4d9fd" class="outline-2">
|
||||
<h2 id="orged4d9fd"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbfe74ec" class="outline-3">
|
||||
<h3 id="orgbfe74ec"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org1faaa5e" class="outline-3">
|
||||
<h3 id="org1faaa5e"><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
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orge5419ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd944244" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ac3f94" class="outline-4">
|
||||
<h4 id="org8ac3f94"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org42f9733" class="outline-4">
|
||||
<h4 id="org42f9733"><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>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8be44e7" class="outline-4">
|
||||
<h4 id="org8be44e7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org32e8e94" class="outline-4">
|
||||
<h4 id="org32e8e94"><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> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdefb9b4" class="outline-4">
|
||||
<h4 id="orgdefb9b4"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org746da51" class="outline-4">
|
||||
<h4 id="org746da51"><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>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5abc814" class="outline-4">
|
||||
<h4 id="org5abc814"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc3cf196" class="outline-4">
|
||||
<h4 id="orgc3cf196"><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
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc309293" class="outline-2">
|
||||
<h2 id="orgc309293"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org787dfb6" class="outline-2">
|
||||
<h2 id="org787dfb6"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org50fa4c9" class="outline-3">
|
||||
<h3 id="org50fa4c9"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgbc149b4" class="outline-3">
|
||||
<h3 id="orgbc149b4"><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
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org3eeba04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6cd18c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7f05e5" class="outline-4">
|
||||
<h4 id="orgd7f05e5"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfd7f163" class="outline-4">
|
||||
<h4 id="orgfd7f163"><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>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b7517b" class="outline-4">
|
||||
<h4 id="org5b7517b"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd4383e4" class="outline-4">
|
||||
<h4 id="orgd4383e4"><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> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org545fd8b" class="outline-4">
|
||||
<h4 id="org545fd8b"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga12303c" class="outline-4">
|
||||
<h4 id="orga12303c"><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>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19e69b3" class="outline-4">
|
||||
<h4 id="org19e69b3"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org2b19664" class="outline-4">
|
||||
<h4 id="org2b19664"><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
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73fcf46" class="outline-2">
|
||||
<h2 id="org73fcf46"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org07f7f09" class="outline-2">
|
||||
<h2 id="org07f7f09"><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-org61339ae" class="outline-3">
|
||||
<h3 id="org61339ae"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgf99c816" class="outline-3">
|
||||
<h3 id="orgf99c816"><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
|
||||
@ -1183,7 +1183,7 @@ 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="org082ca88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49badd8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdb95fe3" class="outline-4">
|
||||
<h4 id="orgdb95fe3"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc9f336d" class="outline-4">
|
||||
<h4 id="orgc9f336d"><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>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org206d58b" class="outline-4">
|
||||
<h4 id="org206d58b"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6db66a8" class="outline-4">
|
||||
<h4 id="org6db66a8"><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> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafc6e71" class="outline-4">
|
||||
<h4 id="orgafc6e71"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org878a30f" class="outline-4">
|
||||
<h4 id="org878a30f"><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>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20ee433" class="outline-4">
|
||||
<h4 id="org20ee433"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org69f8a6f" class="outline-4">
|
||||
<h4 id="org69f8a6f"><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.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc23bb36" class="outline-2">
|
||||
<h2 id="orgc23bb36"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgb3feb16" class="outline-2">
|
||||
<h2 id="orgb3feb16"><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-org35d8e4f" class="outline-3">
|
||||
<h3 id="org35d8e4f"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgfe5dbea" class="outline-3">
|
||||
<h3 id="orgfe5dbea"><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,
|
||||
@ -1374,7 +1374,7 @@ 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="org7de609e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb80762e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgccc015b" class="outline-4">
|
||||
<h4 id="orgccc015b"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1300312" class="outline-4">
|
||||
<h4 id="org1300312"><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>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd73af7" class="outline-4">
|
||||
<h4 id="orgbd73af7"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3384474" class="outline-4">
|
||||
<h4 id="org3384474"><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> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2e0b4c" class="outline-4">
|
||||
<h4 id="orgc2e0b4c"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org81e4fc0" class="outline-4">
|
||||
<h4 id="org81e4fc0"><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>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a5637f" class="outline-4">
|
||||
<h4 id="org8a5637f"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orga2add19" class="outline-4">
|
||||
<h4 id="orga2add19"><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.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a30d5a" class="outline-2">
|
||||
<h2 id="org8a30d5a"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org6b7066c" class="outline-2">
|
||||
<h2 id="org6b7066c"><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.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbea8fa9" class="outline-3">
|
||||
<h3 id="orgbea8fa9"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgc3aa24a" class="outline-3">
|
||||
<h3 id="orgc3aa24a"><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.
|
||||
@ -1609,7 +1609,7 @@ 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="org49b65c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4421bd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org489741f" class="outline-4">
|
||||
<h4 id="org489741f"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4ba839b" class="outline-4">
|
||||
<h4 id="org4ba839b"><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>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59d6af9" class="outline-4">
|
||||
<h4 id="org59d6af9"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge8a200e" class="outline-4">
|
||||
<h4 id="orge8a200e"><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> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a41159" class="outline-4">
|
||||
<h4 id="org8a41159"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9608256" class="outline-4">
|
||||
<h4 id="org9608256"><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>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44fe37c" class="outline-4">
|
||||
<h4 id="org44fe37c"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3a1730b" class="outline-4">
|
||||
<h4 id="org3a1730b"><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
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc722116" class="outline-2">
|
||||
<h2 id="orgc722116"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org9b11cf2" class="outline-2">
|
||||
<h2 id="org9b11cf2"><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);
|
||||
@ -1848,7 +1848,7 @@ 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: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org53088e9">1. CHBrClF</a>
|
||||
<li><a href="#org39984b4">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org2e3e9df">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgcb7ee36">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org21c49c3">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgedbfc50">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orge2ecb0e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga022d15">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orga7a6d17">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgf7221b1">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged9b35d">2. N2</a>
|
||||
<li><a href="#org7d4ccaa">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orge3c3f4f">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd852af6">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org64b1fde">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org976e124">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge882f97">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5a27154">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53088e9" class="outline-2">
|
||||
<h2 id="org53088e9"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org39984b4" class="outline-2">
|
||||
<h2 id="org39984b4"><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,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2e3e9df" class="outline-3">
|
||||
<h3 id="org2e3e9df"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge2ecb0e" class="outline-3">
|
||||
<h3 id="orge2ecb0e"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb7ee36" class="outline-3">
|
||||
<h3 id="orgcb7ee36"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orga022d15" class="outline-3">
|
||||
<h3 id="orga022d15"><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
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21c49c3" class="outline-3">
|
||||
<h3 id="org21c49c3"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga7a6d17" class="outline-3">
|
||||
<h3 id="orga7a6d17"><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)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedbfc50" class="outline-3">
|
||||
<h3 id="orgedbfc50"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgf7221b1" class="outline-3">
|
||||
<h3 id="orgf7221b1"><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.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged9b35d" class="outline-2">
|
||||
<h2 id="orged9b35d"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org7d4ccaa" class="outline-2">
|
||||
<h2 id="org7d4ccaa"><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
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3c3f4f" class="outline-3">
|
||||
<h3 id="orge3c3f4f"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org976e124" class="outline-3">
|
||||
<h3 id="org976e124"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd852af6" class="outline-3">
|
||||
<h3 id="orgd852af6"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orge882f97" class="outline-3">
|
||||
<h3 id="orge882f97"><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.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64b1fde" class="outline-3">
|
||||
<h3 id="org64b1fde"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org5a27154" class="outline-3">
|
||||
<h3 id="org5a27154"><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
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge0f00b4">1. Local functions</a>
|
||||
<li><a href="#org94968d9">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge0021de">1.1. Open file</a></li>
|
||||
<li><a href="#org1c7e354">1.2. Electron</a></li>
|
||||
<li><a href="#orga414706">1.3. Nucleus</a>
|
||||
<li><a href="#org474396e">1.1. Open file</a></li>
|
||||
<li><a href="#orgd979f44">1.2. Electron</a></li>
|
||||
<li><a href="#orgbb364d6">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org67293bb">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgb39f97b">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orga065965">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgac772cc">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd648b10">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org2f2982e">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org982e48e">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org9079291">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org2df8dd6">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf8e8d4c">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgf8b54ef">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org41fc8dc">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org89c5e54">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org2e1217b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgdde904a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org1bb3248">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgf15f4b0">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org828a646">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org6b5d36a">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgaaaf14e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org3591aea">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org6bb0fb1">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgb119a77">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org72137b9">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org8cfc468">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgee8c9c2">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org37a2b08">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org4cb017d">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgea54070">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org47921cb">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org3c5a809">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf570c82">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org5207806">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org1dead79">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org76f57df">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org14efba4">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69151a9">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgb1e3e7e">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orge406a02">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org10e6f9a">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org2742d2d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org0d23c39">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd479a3f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orga39c477">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org83deb33">2. Read everything</a></li>
|
||||
<li><a href="#org1e3cf02">3. Test</a>
|
||||
<li><a href="#orgb2deb4d">2. Read everything</a></li>
|
||||
<li><a href="#org2425d37">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgca2c55a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org44adf2a">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org135790f">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org0dd1a81">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgaa6896c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org0d5344b">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgae66aee">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgab4835f">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0f00b4" class="outline-2">
|
||||
<h2 id="orge0f00b4"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org94968d9" class="outline-2">
|
||||
<h2 id="org94968d9"><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
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0021de" class="outline-3">
|
||||
<h3 id="orge0021de"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org474396e" class="outline-3">
|
||||
<h3 id="org474396e"><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
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c7e354" class="outline-3">
|
||||
<h3 id="org1c7e354"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgd979f44" class="outline-3">
|
||||
<h3 id="orgd979f44"><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.
|
||||
@ -481,8 +481,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga414706" class="outline-3">
|
||||
<h3 id="orga414706"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgbb364d6" class="outline-3">
|
||||
<h3 id="orgbb364d6"><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.
|
||||
@ -502,8 +502,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67293bb" class="outline-4">
|
||||
<h4 id="org67293bb"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgac772cc" class="outline-4">
|
||||
<h4 id="orgac772cc"><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;
|
||||
@ -526,8 +526,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb39f97b" class="outline-4">
|
||||
<h4 id="orgb39f97b"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgd648b10" class="outline-4">
|
||||
<h4 id="orgd648b10"><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">{
|
||||
@ -567,8 +567,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga065965" class="outline-4">
|
||||
<h4 id="orga065965"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org2f2982e" class="outline-4">
|
||||
<h4 id="org2f2982e"><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
|
||||
@ -623,8 +623,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org982e48e" class="outline-3">
|
||||
<h3 id="org982e48e"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org9079291" class="outline-3">
|
||||
<h3 id="org9079291"><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.
|
||||
@ -650,8 +650,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2df8dd6" class="outline-4">
|
||||
<h4 id="org2df8dd6"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgb119a77" class="outline-4">
|
||||
<h4 id="orgb119a77"><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
|
||||
@ -682,8 +682,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8e8d4c" class="outline-4">
|
||||
<h4 id="orgf8e8d4c"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org72137b9" class="outline-4">
|
||||
<h4 id="org72137b9"><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;
|
||||
@ -707,8 +707,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8b54ef" class="outline-4">
|
||||
<h4 id="orgf8b54ef"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org8cfc468" class="outline-4">
|
||||
<h4 id="org8cfc468"><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;
|
||||
@ -732,8 +732,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41fc8dc" class="outline-4">
|
||||
<h4 id="org41fc8dc"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgee8c9c2" class="outline-4">
|
||||
<h4 id="orgee8c9c2"><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;
|
||||
@ -757,8 +757,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89c5e54" class="outline-4">
|
||||
<h4 id="org89c5e54"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org37a2b08" class="outline-4">
|
||||
<h4 id="org37a2b08"><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">{
|
||||
@ -838,8 +838,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e1217b" class="outline-4">
|
||||
<h4 id="org2e1217b"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org4cb017d" class="outline-4">
|
||||
<h4 id="org4cb017d"><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">{
|
||||
@ -924,8 +924,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdde904a" class="outline-4">
|
||||
<h4 id="orgdde904a"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgea54070" class="outline-4">
|
||||
<h4 id="orgea54070"><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">{
|
||||
@ -970,8 +970,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bb3248" class="outline-4">
|
||||
<h4 id="org1bb3248"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org47921cb" class="outline-4">
|
||||
<h4 id="org47921cb"><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">{
|
||||
@ -1055,8 +1055,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf15f4b0" class="outline-4">
|
||||
<h4 id="orgf15f4b0"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org3c5a809" class="outline-4">
|
||||
<h4 id="org3c5a809"><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">{
|
||||
@ -1136,8 +1136,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org828a646" class="outline-4">
|
||||
<h4 id="org828a646"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgf570c82" class="outline-4">
|
||||
<h4 id="orgf570c82"><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">{
|
||||
@ -1182,8 +1182,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b5d36a" class="outline-4">
|
||||
<h4 id="org6b5d36a"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org5207806" class="outline-4">
|
||||
<h4 id="org5207806"><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">{
|
||||
@ -1228,8 +1228,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaaf14e" class="outline-4">
|
||||
<h4 id="orgaaaf14e"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org1dead79" class="outline-4">
|
||||
<h4 id="org1dead79"><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">{
|
||||
@ -1274,8 +1274,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3591aea" class="outline-4">
|
||||
<h4 id="org3591aea"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org76f57df" class="outline-4">
|
||||
<h4 id="org76f57df"><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">{
|
||||
@ -1320,8 +1320,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bb0fb1" class="outline-4">
|
||||
<h4 id="org6bb0fb1"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org14efba4" class="outline-4">
|
||||
<h4 id="org14efba4"><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">{
|
||||
@ -1376,8 +1376,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org69151a9" class="outline-3">
|
||||
<h3 id="org69151a9"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb1e3e7e" class="outline-3">
|
||||
<h3 id="orgb1e3e7e"><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.
|
||||
@ -1403,8 +1403,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge406a02" class="outline-4">
|
||||
<h4 id="orge406a02"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org2742d2d" class="outline-4">
|
||||
<h4 id="org2742d2d"><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;
|
||||
@ -1427,8 +1427,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10e6f9a" class="outline-4">
|
||||
<h4 id="org10e6f9a"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org0d23c39" class="outline-4">
|
||||
<h4 id="org0d23c39"><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">{
|
||||
@ -1477,12 +1477,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd479a3f" class="outline-3">
|
||||
<h3 id="orgd479a3f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orga39c477" class="outline-3">
|
||||
<h3 id="orga39c477"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org83deb33" class="outline-2">
|
||||
<h2 id="org83deb33"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgb2deb4d" class="outline-2">
|
||||
<h2 id="orgb2deb4d"><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>
|
||||
@ -1557,8 +1557,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e3cf02" class="outline-2">
|
||||
<h2 id="org1e3cf02"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org2425d37" class="outline-2">
|
||||
<h2 id="org2425d37"><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
|
||||
@ -1582,8 +1582,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca2c55a" class="outline-4">
|
||||
<h4 id="orgca2c55a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgaa6896c" class="outline-4">
|
||||
<h4 id="orgaa6896c"><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>);
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44adf2a" class="outline-4">
|
||||
<h4 id="org44adf2a"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org0d5344b" class="outline-4">
|
||||
<h4 id="org0d5344b"><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>);
|
||||
@ -1642,8 +1642,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org135790f" class="outline-4">
|
||||
<h4 id="org135790f"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgae66aee" class="outline-4">
|
||||
<h4 id="orgae66aee"><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>);
|
||||
@ -1751,8 +1751,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dd1a81" class="outline-4">
|
||||
<h4 id="org0dd1a81"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgab4835f" class="outline-4">
|
||||
<h4 id="orgab4835f"><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>);
|
||||
@ -1783,7 +1783,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</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>
|
||||
<!-- 2022-11-16 Wed 22:12 -->
|
||||
<!-- 2022-11-17 Thu 13:52 -->
|
||||
<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>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org443ac4b">1. Verificarlo probes</a>
|
||||
<li><a href="#org75123bf">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org5a1268e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgcb59795">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org5ab9935">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgd6476cc">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org18b6154">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9c91d92">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org17562fb">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgd62205f">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc5b267f">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org76ec33a">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="#orged7c11a">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgc5a614b">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org443ac4b" class="outline-2">
|
||||
<h2 id="org443ac4b"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org75123bf" class="outline-2">
|
||||
<h2 id="org75123bf"><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
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5a1268e" class="outline-3">
|
||||
<h3 id="org5a1268e"><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-org9c91d92" class="outline-3">
|
||||
<h3 id="org9c91d92"><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>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb59795" class="outline-3">
|
||||
<h3 id="orgcb59795"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org17562fb" class="outline-3">
|
||||
<h3 id="org17562fb"><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>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ab9935" class="outline-3">
|
||||
<h3 id="org5ab9935"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgd62205f" class="outline-3">
|
||||
<h3 id="orgd62205f"><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>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6476cc" class="outline-3">
|
||||
<h3 id="orgd6476cc"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgc5b267f" class="outline-3">
|
||||
<h3 id="orgc5b267f"><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>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18b6154" class="outline-3">
|
||||
<h3 id="org18b6154"><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-org76ec33a" class="outline-3">
|
||||
<h3 id="org76ec33a"><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>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged7c11a" class="outline-2">
|
||||
<h2 id="orged7c11a"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgc5a614b" class="outline-2">
|
||||
<h2 id="orgc5a614b"><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>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 22:12</p>
|
||||
<p class="date">Created: 2022-11-17 Thu 13:52</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
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Reference in New Issue
Block a user