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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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<!-- 2022-02-18 Fri 00:57 -->
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<!-- 2022-02-19 Sat 18:26 -->
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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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@ -361,7 +361,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
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||||
<p class="date">Created: 2022-02-19 Sat 18:26</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-02-18 Fri 00:57 -->
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<!-- 2022-02-19 Sat 18:26 -->
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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="#orgb182b17">1. Installing QMCkl</a>
|
||||
<li><a href="#org92e17d8">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org18fcbce">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgfa00fc8">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org39eb65f">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org9b278f7">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="#org71e94a2">2. Using QMCkl</a></li>
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||||
<li><a href="#org4ef085f">3. Developing in QMCkl</a>
|
||||
<li><a href="#org9977ae4">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgb82b89f">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgd82cd0c">3.1. Literate programming</a></li>
|
||||
<li><a href="#orga238fe8">3.2. Source code editing</a></li>
|
||||
<li><a href="#org53e10fb">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org17f3419">3.4. Coding rules</a></li>
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||||
<li><a href="#orgb37400a">3.5. Design of the library</a></li>
|
||||
<li><a href="#org9c007b4">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgc07537f">3.7. Application programming interface</a></li>
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||||
<li><a href="#org8c97450">3.8. Global state</a></li>
|
||||
<li><a href="#org40749c7">3.9. Headers</a></li>
|
||||
<li><a href="#org7c94241">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orga0f894b">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgca08d30">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org5b6dd72">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgeca1956">3.1. Literate programming</a></li>
|
||||
<li><a href="#org0a37540">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgb620efc">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0e03781">3.4. Coding rules</a></li>
|
||||
<li><a href="#org46d3946">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgbe75107">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgd2d13f1">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org2cc33a8">3.8. Global state</a></li>
|
||||
<li><a href="#org016754f">3.9. Headers</a></li>
|
||||
<li><a href="#orga9e18e4">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org205591d">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgee6f526">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgcd10233">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-orgb182b17" class="outline-2">
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||||
<h2 id="orgb182b17"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org92e17d8" class="outline-2">
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||||
<h2 id="org92e17d8"><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>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18fcbce" class="outline-3">
|
||||
<h3 id="org18fcbce"><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-org39eb65f" class="outline-3">
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||||
<h3 id="org39eb65f"><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-orgfa00fc8" class="outline-3">
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<h3 id="orgfa00fc8"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org9b278f7" class="outline-3">
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||||
<h3 id="org9b278f7"><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-org71e94a2" class="outline-2">
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<h2 id="org71e94a2"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org9977ae4" class="outline-2">
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<h2 id="org9977ae4"><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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||||
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||||
<div id="outline-container-org4ef085f" class="outline-2">
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||||
<h2 id="org4ef085f"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgb82b89f" class="outline-2">
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||||
<h2 id="orgb82b89f"><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-orgd82cd0c" class="outline-3">
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<h3 id="orgd82cd0c"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgeca1956" class="outline-3">
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<h3 id="orgeca1956"><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-orga238fe8" class="outline-3">
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<h3 id="orga238fe8"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org0a37540" class="outline-3">
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||||
<h3 id="org0a37540"><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-org53e10fb" class="outline-3">
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<h3 id="org53e10fb"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgb620efc" class="outline-3">
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||||
<h3 id="orgb620efc"><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-org17f3419" class="outline-3">
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||||
<h3 id="org17f3419"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org0e03781" class="outline-3">
|
||||
<h3 id="org0e03781"><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-orgb37400a" class="outline-3">
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||||
<h3 id="orgb37400a"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org46d3946" class="outline-3">
|
||||
<h3 id="org46d3946"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -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-org9c007b4" class="outline-3">
|
||||
<h3 id="org9c007b4"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgbe75107" class="outline-3">
|
||||
<h3 id="orgbe75107"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -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-orgc07537f" class="outline-3">
|
||||
<h3 id="orgc07537f"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgd2d13f1" class="outline-3">
|
||||
<h3 id="orgd2d13f1"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -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-org8c97450" class="outline-3">
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<h3 id="org8c97450"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div id="outline-container-org2cc33a8" class="outline-3">
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||||
<h3 id="org2cc33a8"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="orgc93d178">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org60ffa17">=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-org40749c7" class="outline-3">
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||||
<h3 id="org40749c7"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org016754f" class="outline-3">
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||||
<h3 id="org016754f"><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-org7c94241" class="outline-3">
|
||||
<h3 id="org7c94241"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orga9e18e4" class="outline-3">
|
||||
<h3 id="orga9e18e4"><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="#orgc93d178"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org60ffa17"><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-orga0f894b" class="outline-3">
|
||||
<h3 id="orga0f894b"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org205591d" class="outline-3">
|
||||
<h3 id="org205591d"><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-orgca08d30" class="outline-3">
|
||||
<h3 id="orgca08d30"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgee6f526" class="outline-3">
|
||||
<h3 id="orgee6f526"><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="#orgc93d178"><code>context</code></a> variable.
|
||||
specified in the <a href="#org60ffa17"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b6dd72" class="outline-3">
|
||||
<h3 id="org5b6dd72"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgcd10233" class="outline-3">
|
||||
<h3 id="orgcd10233"><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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
199
qmckl_ao.html
199
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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb18332f">1. Introduction</a></li>
|
||||
<li><a href="#orgf5dc77e">2. Context</a>
|
||||
<li><a href="#org7d1bf10">1. Introduction</a></li>
|
||||
<li><a href="#orgecefd0f">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org220f87c">2.1. Constant data</a>
|
||||
<li><a href="#orgba66242">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgf52a426">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org7c661c7">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org43d85c2">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org51a490f">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgafa3ed0">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org2f914ea">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb1758f1">2.1.2. Access functions</a>
|
||||
<li><a href="#org47b5956">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8d4044c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orge55253e">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org2b1548d">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org79e86ea">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge044adb">2.2. Computed data</a>
|
||||
<li><a href="#org6a65f10">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf29db4">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org8004b2b">2.2.2. Access functions</a></li>
|
||||
<li><a href="#org37fa14f">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org731097e">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ff11e0">3. Radial part</a>
|
||||
<li><a href="#org51fd0ef">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf98eb24">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org442359f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org1fff105">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgc9385ae">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org7e862e9">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgb680efa">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19142a0">4. Polynomial part</a>
|
||||
<li><a href="#org507132f">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgc490f48">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgee6dbdf">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org9795792">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org1ecbdb3">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe19136">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgae897f8">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orge39c0c8">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org73041c7">5.2. HPC version</a></li>
|
||||
<li><a href="#org9df5e36">5.3. Interfaces</a></li>
|
||||
<li><a href="#org6fac41e">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgce8ae92">5.2. HPC version</a></li>
|
||||
<li><a href="#org7fb7d9b">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb18332f" class="outline-2">
|
||||
<h2 id="orgb18332f"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org7d1bf10" class="outline-2">
|
||||
<h2 id="org7d1bf10"><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
|
||||
@ -438,19 +438,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5dc77e" class="outline-2">
|
||||
<h2 id="orgf5dc77e"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgecefd0f" class="outline-2">
|
||||
<h2 id="orgecefd0f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org220f87c" class="outline-3">
|
||||
<h3 id="org220f87c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgba66242" class="outline-3">
|
||||
<h3 id="orgba66242"><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="org9b2c8ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6bdff7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -624,7 +624,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgfb78e83"><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="orgebcb124"><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>,
|
||||
@ -661,7 +661,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgef66f57"><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="org9d31860"><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>);
|
||||
|
||||
@ -699,17 +699,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf52a426" class="outline-4">
|
||||
<h4 id="orgf52a426"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org7c661c7" class="outline-4">
|
||||
<h4 id="org7c661c7"><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="#orgf5dc77e">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgecefd0f">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43d85c2" class="outline-5">
|
||||
<h5 id="org43d85c2"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgafa3ed0" class="outline-5">
|
||||
<h5 id="orgafa3ed0"><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
|
||||
@ -833,8 +833,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51a490f" class="outline-5">
|
||||
<h5 id="org51a490f"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org2f914ea" class="outline-5">
|
||||
<h5 id="org2f914ea"><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>
|
||||
@ -1017,17 +1017,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1758f1" class="outline-4">
|
||||
<h4 id="orgb1758f1"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org47b5956" class="outline-4">
|
||||
<h4 id="org47b5956"><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="#orgf5dc77e">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgecefd0f">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d4044c" class="outline-5">
|
||||
<h5 id="org8d4044c"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org2b1548d" class="outline-5">
|
||||
<h5 id="org2b1548d"><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>
|
||||
@ -1149,8 +1149,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge55253e" class="outline-5">
|
||||
<h5 id="orge55253e"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org79e86ea" class="outline-5">
|
||||
<h5 id="org79e86ea"><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>
|
||||
@ -1334,8 +1334,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge044adb" class="outline-3">
|
||||
<h3 id="orge044adb"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org6a65f10" class="outline-3">
|
||||
<h3 id="org6a65f10"><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:
|
||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgaf29db4" class="outline-4">
|
||||
<h4 id="orgaf29db4"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org37fa14f" class="outline-4">
|
||||
<h4 id="org37fa14f"><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
|
||||
@ -1414,8 +1414,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8004b2b" class="outline-4">
|
||||
<h4 id="org8004b2b"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-org731097e" class="outline-4">
|
||||
<h4 id="org731097e"><span class="section-number-4">2.2.2</span> Access functions</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>
|
||||
@ -1428,7 +1428,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org442359f">3.2</a>.
|
||||
See section <a href="#org7e862e9">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1441,7 +1441,7 @@ See section <a href="#org442359f">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org1fff105">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgb680efa">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1455,7 +1455,7 @@ evaluated at the current coordinates. See section <a href="#org1fff105">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="#orgbe19136">5</a>.
|
||||
See section <a href="#orgae897f8">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1474,12 +1474,12 @@ Uses the give array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ff11e0" class="outline-2">
|
||||
<h2 id="org3ff11e0"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org51fd0ef" class="outline-2">
|
||||
<h2 id="org51fd0ef"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf98eb24" class="outline-3">
|
||||
<h3 id="orgf98eb24"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgc9385ae" class="outline-3">
|
||||
<h3 id="orgc9385ae"><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
|
||||
@ -1650,10 +1650,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org442359f" class="outline-3">
|
||||
<h3 id="org442359f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org7e862e9" class="outline-3">
|
||||
<h3 id="org7e862e9"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgf5fd8d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52eb66d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1812,10 +1812,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fff105" class="outline-3">
|
||||
<h3 id="org1fff105"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgb680efa" class="outline-3">
|
||||
<h3 id="orgb680efa"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgb5f4b6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org060daed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2067,8 +2067,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19142a0" class="outline-2">
|
||||
<h2 id="org19142a0"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org507132f" class="outline-2">
|
||||
<h2 id="org507132f"><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
|
||||
@ -2088,8 +2088,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc490f48" class="outline-3">
|
||||
<h3 id="orgc490f48"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org9795792" class="outline-3">
|
||||
<h3 id="org9795792"><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>
|
||||
@ -2101,7 +2101,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org2bf5d12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7004107" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2239,8 +2239,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee6dbdf" class="outline-3">
|
||||
<h3 id="orgee6dbdf"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org1ecbdb3" class="outline-3">
|
||||
<h3 id="org1ecbdb3"><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 \(\mathbf{R}_i\)
|
||||
@ -2285,7 +2285,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgae71d34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9816e8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2795,7 +2795,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
VGL[0 ] = 1.0;
|
||||
VGL[ldv ] = 0.0;
|
||||
VGL[ldv<<1 ] = 0.0;
|
||||
VGL[(ldv<<2)-1] = 0.0;
|
||||
VGL[(ldv<<1)+ldv] = 0.0;
|
||||
VGL[ldv<<2 ] = 0.0;
|
||||
m=1;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
@ -2812,7 +2812,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
|
||||
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">l</span>[4] = {L, L+ldl, L+(ldl<<1), L+3*ldl};
|
||||
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">l</span>[4] = {L, L+ldl, L+(ldl<<1), L+ldl+(ldl<<1)};
|
||||
l[0][0] = 0; l[0][1] = 0; l[0][2] = 0;
|
||||
l[1][0] = 1; l[1][1] = 0; l[1][2] = 0;
|
||||
l[2][0] = 0; l[2][1] = 1; l[2][2] = 0;
|
||||
@ -2836,7 +2836,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = VGL;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl2</span> = VGL + ldv;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl3</span> = VGL + (ldv << 1);
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl4</span> = VGL + 3*ldv;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl4</span> = VGL + ldv + (ldv << 1);
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl5</span> = VGL + (ldv << 2);
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">k</span>=0 ; k<4 ; ++k) {
|
||||
@ -2937,12 +2937,6 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
m=10;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
}
|
||||
/*
|
||||
<span style="color: #b22222;"> case 3: </span>
|
||||
<span style="color: #b22222;"> {</span>
|
||||
<span style="color: #b22222;"> if (ldv < 20) return QMCKL_INVALID_ARG_9;</span>
|
||||
<span style="color: #b22222;"> }</span>
|
||||
<span style="color: #b22222;"> </span>*/
|
||||
<span style="color: #a020f0;">default</span>:
|
||||
{
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">size_max</span> = (lmax+1)*(lmax+2)*(lmax+3)/6;
|
||||
@ -2950,17 +2944,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = VGL;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl2</span> = VGL + ldv;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl3</span> = VGL + (ldv << 1);
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl4</span> = VGL + 3*ldv;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl5</span> = VGL + (ldv << 2);
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl3</span> = VGL + (ldv<<1);
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl4</span> = VGL + ldv + (ldv<<1);
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl5</span> = VGL + (ldv<<2);
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">Y</span>[3] = { X[0]-R[0],
|
||||
X[1]-R[1],
|
||||
X[2]-R[2] };
|
||||
|
||||
assert(size_max > lmax+3);
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">pows</span>[3][size_max];
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">i</span>=0 ; i<=2 ; ++i) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3 ; ++i) {
|
||||
pows[0][i] = 1.0;
|
||||
pows[1][i] = 1.0;
|
||||
pows[2][i] = 1.0;
|
||||
@ -2972,9 +2967,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
pows[2][i] = pows[2][i-1] * Y[2];
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">l</span>[24];
|
||||
<span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">l</span>[size_max];
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">i</span>=0 ; i<size_max ; ++i) {
|
||||
l[i] = L + i*ldl;
|
||||
l[i] = &(L[i*ldl]);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">i</span>=0 ; i<4 ; ++i) {
|
||||
@ -3054,15 +3049,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe19136" class="outline-2">
|
||||
<h2 id="orgbe19136"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgae897f8" class="outline-2">
|
||||
<h2 id="orgae897f8"><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-orge39c0c8" class="outline-3">
|
||||
<h3 id="orge39c0c8"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-org6fac41e" class="outline-3">
|
||||
<h3 id="org6fac41e"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="org23c5d75" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd45cd7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3270,7 +3265,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<span style="color: #a020f0;">cycle</span>
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
|
||||
! <span style="color: #b22222;">Compute polynomials </span>
|
||||
! <span style="color: #b22222;">Compute polynomials</span>
|
||||
info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
||||
poly_vgl, 5_8)
|
||||
@ -3327,10 +3322,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73041c7" class="outline-3">
|
||||
<h3 id="org73041c7"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-orgce8ae92" class="outline-3">
|
||||
<h3 id="orgce8ae92"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="orgb908e52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0a3794a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3488,8 +3483,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9df5e36" class="outline-3">
|
||||
<h3 id="org9df5e36"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-org7fb7d9b" class="outline-3">
|
||||
<h3 id="org7fb7d9b"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<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> (
|
||||
@ -3511,7 +3506,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</pre>
|
||||
</div>
|
||||
<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_hpc</span> (
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_hpc_gaussian</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>,
|
||||
@ -3539,7 +3534,7 @@ 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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
130
qmckl_blas.html
130
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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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>
|
||||
@ -333,34 +333,34 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org33b1c9d">1. Data types</a>
|
||||
<li><a href="#orgeb1ce97">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org027795e">1.1. Vector</a></li>
|
||||
<li><a href="#org8badac0">1.2. Matrix</a></li>
|
||||
<li><a href="#org7f544dc">1.3. Tensor</a></li>
|
||||
<li><a href="#org315b932">1.4. Reshaping</a>
|
||||
<li><a href="#org01e1a42">1.1. Vector</a></li>
|
||||
<li><a href="#org110b260">1.2. Matrix</a></li>
|
||||
<li><a href="#orga9b5c8e">1.3. Tensor</a></li>
|
||||
<li><a href="#org1fe1ba1">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org30261ac">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga356053">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org8c05719">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org865f508">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org6f5f481">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgf208b55">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org687f941">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org7716755">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orga7d9d9f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org7d8528a">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org5ea8d3d">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc732a81">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d78926">1.5. Access macros</a></li>
|
||||
<li><a href="#org2fd4a7e">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orge97cc19">1.7. Tests</a></li>
|
||||
<li><a href="#org4904bcb">1.5. Access macros</a></li>
|
||||
<li><a href="#orgbfac66a">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org1e44cef">1.7. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3bd14d">2. Matrix operations</a>
|
||||
<li><a href="#org22c0473">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgeba3e42">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgd42da24">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5358331">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgfa0d2ee">2.4. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org8c3e3c9">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org113df71">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1f88633">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org3a480f9">2.4. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2749db5">2.4.1. Test</a></li>
|
||||
<li><a href="#orgaf6bd91">2.4.1. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -369,12 +369,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33b1c9d" class="outline-2">
|
||||
<h2 id="org33b1c9d"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgeb1ce97" class="outline-2">
|
||||
<h2 id="orgeb1ce97"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org027795e" class="outline-3">
|
||||
<h3 id="org027795e"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org01e1a42" class="outline-3">
|
||||
<h3 id="org01e1a42"><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">
|
||||
|
||||
@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8badac0" class="outline-3">
|
||||
<h3 id="org8badac0"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org110b260" class="outline-3">
|
||||
<h3 id="org110b260"><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">
|
||||
|
||||
@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f544dc" class="outline-3">
|
||||
<h3 id="org7f544dc"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orga9b5c8e" class="outline-3">
|
||||
<h3 id="orga9b5c8e"><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">
|
||||
|
||||
@ -741,16 +741,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org315b932" class="outline-3">
|
||||
<h3 id="org315b932"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org1fe1ba1" class="outline-3">
|
||||
<h3 id="org1fe1ba1"><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-org30261ac" class="outline-4">
|
||||
<h4 id="org30261ac"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org687f941" class="outline-4">
|
||||
<h4 id="org687f941"><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>
|
||||
@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga356053" class="outline-4">
|
||||
<h4 id="orga356053"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org7716755" class="outline-4">
|
||||
<h4 id="org7716755"><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>
|
||||
@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c05719" class="outline-4">
|
||||
<h4 id="org8c05719"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orga7d9d9f" class="outline-4">
|
||||
<h4 id="orga7d9d9f"><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>
|
||||
@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org865f508" class="outline-4">
|
||||
<h4 id="org865f508"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org7d8528a" class="outline-4">
|
||||
<h4 id="org7d8528a"><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>
|
||||
@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f5f481" class="outline-4">
|
||||
<h4 id="org6f5f481"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org5ea8d3d" class="outline-4">
|
||||
<h4 id="org5ea8d3d"><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>
|
||||
@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf208b55" class="outline-4">
|
||||
<h4 id="orgf208b55"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgc732a81" class="outline-4">
|
||||
<h4 id="orgc732a81"><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>
|
||||
@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d78926" class="outline-3">
|
||||
<h3 id="org8d78926"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org4904bcb" class="outline-3">
|
||||
<h3 id="org4904bcb"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
||||
@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fd4a7e" class="outline-3">
|
||||
<h3 id="org2fd4a7e"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgbfac66a" class="outline-3">
|
||||
<h3 id="orgbfac66a"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1191,8 +1191,8 @@ Converts a matrix to a <code>double*</code>.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orge97cc19" class="outline-3">
|
||||
<h3 id="orge97cc19"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div id="outline-container-org1e44cef" class="outline-3">
|
||||
<h3 id="org1e44cef"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1230,12 +1230,12 @@ Converts a matrix to a <code>double*</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd3bd14d" class="outline-2">
|
||||
<h2 id="orgd3bd14d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org22c0473" class="outline-2">
|
||||
<h2 id="org22c0473"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgeba3e42" class="outline-3">
|
||||
<h3 id="orgeba3e42"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org8c3e3c9" class="outline-3">
|
||||
<h3 id="org8c3e3c9"><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:
|
||||
@ -1247,7 +1247,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgedadd44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb26e377" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd42da24" class="outline-3">
|
||||
<h3 id="orgd42da24"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org113df71" class="outline-3">
|
||||
<h3 id="org113df71"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -1480,7 +1480,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org3ebb017" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b65953" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5358331" class="outline-3">
|
||||
<h3 id="org5358331"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org1f88633" class="outline-3">
|
||||
<h3 id="org1f88633"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1732,7 +1732,7 @@ 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="org2648add" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5609c93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1985,8 +1985,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa0d2ee" class="outline-3">
|
||||
<h3 id="orgfa0d2ee"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org3a480f9" class="outline-3">
|
||||
<h3 id="org3a480f9"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2749db5" class="outline-4">
|
||||
<h4 id="org2749db5"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div id="outline-container-orgaf6bd91" class="outline-4">
|
||||
<h4 id="orgaf6bd91"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -2121,7 +2121,7 @@ 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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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="#org17def99">1. Context handling</a>
|
||||
<li><a href="#org856d9cc">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orga857dce">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfdad8cd">1.2. Creation</a></li>
|
||||
<li><a href="#org8d8a297">1.3. Locking</a></li>
|
||||
<li><a href="#orgda562ee">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org228e05c">1.5. Destroy</a></li>
|
||||
<li><a href="#org1f84f4a">1.1. Data structure</a></li>
|
||||
<li><a href="#org8fd8bf4">1.2. Creation</a></li>
|
||||
<li><a href="#org57b810e">1.3. Locking</a></li>
|
||||
<li><a href="#org52b41a3">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org73e1be2">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17def99" class="outline-2">
|
||||
<h2 id="org17def99"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org856d9cc" class="outline-2">
|
||||
<h2 id="org856d9cc"><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="orgabbe1db"><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="org72de5bb"><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-orga857dce" class="outline-3">
|
||||
<h3 id="orga857dce"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1f84f4a" class="outline-3">
|
||||
<h3 id="org1f84f4a"><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
|
||||
@ -408,7 +408,7 @@ 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="#orgfdad8cd">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org228e05c">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgda562ee">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org8fd8bf4">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org73e1be2">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org52b41a3">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -438,8 +438,8 @@ should be updated in order to make deep copies.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdad8cd" class="outline-3">
|
||||
<h3 id="orgfdad8cd"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org8fd8bf4" class="outline-3">
|
||||
<h3 id="org8fd8bf4"><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.
|
||||
@ -533,8 +533,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8d8a297" class="outline-3">
|
||||
<h3 id="org8d8a297"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org57b810e" class="outline-3">
|
||||
<h3 id="org57b810e"><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
|
||||
@ -579,8 +579,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda562ee" class="outline-3">
|
||||
<h3 id="orgda562ee"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org52b41a3" class="outline-3">
|
||||
<h3 id="org52b41a3"><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
|
||||
@ -628,8 +628,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org228e05c" class="outline-3">
|
||||
<h3 id="org228e05c"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org73e1be2" class="outline-3">
|
||||
<h3 id="org73e1be2"><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.
|
||||
@ -683,7 +683,7 @@ 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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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="#orgc8f63bf">1. Context</a>
|
||||
<li><a href="#orge24e7af">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfed1a6">1.1. Data structure</a></li>
|
||||
<li><a href="#orge8a3ea2">1.2. Access functions</a></li>
|
||||
<li><a href="#org4c6ea30">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org70a690e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org210c2bb">1.5. Test</a></li>
|
||||
<li><a href="#org2fa8cde">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeed3d12">1.2. Access functions</a></li>
|
||||
<li><a href="#org1c3be1d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbd42588">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org12ec4dd">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a4e5bc">2. Computation</a>
|
||||
<li><a href="#org628321f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org983cad0">2.1. Determinant matrix</a>
|
||||
<li><a href="#org9252e2b">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org33ddab4">2.1.1. Get</a></li>
|
||||
<li><a href="#org8a27f05">2.1.2. Provide</a></li>
|
||||
<li><a href="#org794f21a">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb25cdbd">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgaaf576b">2.1.5. Test</a></li>
|
||||
<li><a href="#orge0f1a30">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcb55c57">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga16b4a3">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf19b305">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4817dd6">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ae9a8d">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgf1735f1">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org93b1537">2.2.1. Get</a></li>
|
||||
<li><a href="#org60a5b05">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga40a541">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orga6a05fa">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org93b54d6">2.2.1. Get</a></li>
|
||||
<li><a href="#orgef8c4d1">2.2.2. Provide</a></li>
|
||||
<li><a href="#org08f07ef">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org7c646f5">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-orgc8f63bf" class="outline-2">
|
||||
<h2 id="orgc8f63bf"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge24e7af" class="outline-2">
|
||||
<h2 id="orge24e7af"><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:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfed1a6" class="outline-3">
|
||||
<h3 id="orgcfed1a6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2fa8cde" class="outline-3">
|
||||
<h3 id="org2fa8cde"><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> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8a3ea2" class="outline-3">
|
||||
<h3 id="orge8a3ea2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgeed3d12" class="outline-3">
|
||||
<h3 id="orgeed3d12"><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
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c6ea30" class="outline-3">
|
||||
<h3 id="org4c6ea30"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1c3be1d" class="outline-3">
|
||||
<h3 id="org1c3be1d"><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
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70a690e" class="outline-3">
|
||||
<h3 id="org70a690e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgbd42588" class="outline-3">
|
||||
<h3 id="orgbd42588"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org210c2bb" class="outline-3">
|
||||
<h3 id="org210c2bb"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org12ec4dd" class="outline-3">
|
||||
<h3 id="org12ec4dd"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7a4e5bc" class="outline-2">
|
||||
<h2 id="org7a4e5bc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org628321f" class="outline-2">
|
||||
<h2 id="org628321f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org983cad0" class="outline-3">
|
||||
<h3 id="org983cad0"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org9252e2b" class="outline-3">
|
||||
<h3 id="org9252e2b"><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-org33ddab4" class="outline-4">
|
||||
<h4 id="org33ddab4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge0f1a30" class="outline-4">
|
||||
<h4 id="orge0f1a30"><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>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a27f05" class="outline-4">
|
||||
<h4 id="org8a27f05"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcb55c57" class="outline-4">
|
||||
<h4 id="orgcb55c57"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org794f21a" class="outline-4">
|
||||
<h4 id="org794f21a"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga16b4a3" class="outline-4">
|
||||
<h4 id="orga16b4a3"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgf7e73fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6164104" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb25cdbd" class="outline-4">
|
||||
<h4 id="orgb25cdbd"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgf19b305" class="outline-4">
|
||||
<h4 id="orgf19b305"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgbc9b729" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge93de82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaf576b" class="outline-4">
|
||||
<h4 id="orgaaf576b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org4817dd6" class="outline-4">
|
||||
<h4 id="org4817dd6"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ae9a8d" class="outline-3">
|
||||
<h3 id="org1ae9a8d"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgf1735f1" class="outline-3">
|
||||
<h3 id="orgf1735f1"><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-org93b1537" class="outline-4">
|
||||
<h4 id="org93b1537"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org93b54d6" class="outline-4">
|
||||
<h4 id="org93b54d6"><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>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60a5b05" class="outline-4">
|
||||
<h4 id="org60a5b05"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgef8c4d1" class="outline-4">
|
||||
<h4 id="orgef8c4d1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga40a541" class="outline-4">
|
||||
<h4 id="orga40a541"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org08f07ef" class="outline-4">
|
||||
<h4 id="org08f07ef"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgb0f8dfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d7f090" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6a05fa" class="outline-4">
|
||||
<h4 id="orga6a05fa"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org7c646f5" class="outline-4">
|
||||
<h4 id="org7c646f5"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgaef88ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge699146" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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="#org153f7b7">1. Squared distance</a>
|
||||
<li><a href="#org04a67af">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org108355b">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgff995cd">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org20f932b">1.1.1. Performance</a></li>
|
||||
<li><a href="#org60a231d">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6afdc59">2. Distance</a>
|
||||
<li><a href="#org2afc1ac">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga325a17">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgfab46b5">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5732001">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org87a7e47">2.1.2. C header</a></li>
|
||||
<li><a href="#org31612a2">2.1.3. Source</a></li>
|
||||
<li><a href="#orgdce0c42">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd937f97">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc2d7a1d">2.1.2. C header</a></li>
|
||||
<li><a href="#org4a47802">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb68c2a0">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd951d13">3. Rescaled Distance</a>
|
||||
<li><a href="#orgc3fa7d4">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9b91ff">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org484340a">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8df6b54">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc165a47">3.1.2. C header</a></li>
|
||||
<li><a href="#org3cba14a">3.1.3. Source</a></li>
|
||||
<li><a href="#orga6c3e11">3.1.4. Performance</a></li>
|
||||
<li><a href="#org2be73ed">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7014ae4">3.1.2. C header</a></li>
|
||||
<li><a href="#orgded300a">3.1.3. Source</a></li>
|
||||
<li><a href="#org4e8f131">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c4fa4d">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org64af3af">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org76ccb6e">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgee07a23">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org153f7b7" class="outline-2">
|
||||
<h2 id="org153f7b7"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org04a67af" class="outline-2">
|
||||
<h2 id="org04a67af"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org108355b" class="outline-3">
|
||||
<h3 id="org108355b"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgff995cd" class="outline-3">
|
||||
<h3 id="orgff995cd"><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="orgb56d169" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c1f837" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20f932b" class="outline-4">
|
||||
<h4 id="org20f932b"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org60a231d" class="outline-4">
|
||||
<h4 id="org60a231d"><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-org6afdc59" class="outline-2">
|
||||
<h2 id="org6afdc59"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org2afc1ac" class="outline-2">
|
||||
<h2 id="org2afc1ac"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga325a17" class="outline-3">
|
||||
<h3 id="orga325a17"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgfab46b5" class="outline-3">
|
||||
<h3 id="orgfab46b5"><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="org7058554" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5191207" 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-org5732001" class="outline-4">
|
||||
<h4 id="org5732001"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd937f97" class="outline-4">
|
||||
<h4 id="orgd937f97"><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-org87a7e47" class="outline-4">
|
||||
<h4 id="org87a7e47"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc2d7a1d" class="outline-4">
|
||||
<h4 id="orgc2d7a1d"><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-org31612a2" class="outline-4">
|
||||
<h4 id="org31612a2"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4a47802" class="outline-4">
|
||||
<h4 id="org4a47802"><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-orgdce0c42" class="outline-4">
|
||||
<h4 id="orgdce0c42"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb68c2a0" class="outline-4">
|
||||
<h4 id="orgb68c2a0"><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-orgd951d13" class="outline-2">
|
||||
<h2 id="orgd951d13"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgc3fa7d4" class="outline-2">
|
||||
<h2 id="orgc3fa7d4"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgd9b91ff" class="outline-3">
|
||||
<h3 id="orgd9b91ff"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org484340a" class="outline-3">
|
||||
<h3 id="org484340a"><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="orgfc587da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org068e706" 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-org8df6b54" class="outline-4">
|
||||
<h4 id="org8df6b54"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2be73ed" class="outline-4">
|
||||
<h4 id="org2be73ed"><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-orgc165a47" class="outline-4">
|
||||
<h4 id="orgc165a47"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7014ae4" class="outline-4">
|
||||
<h4 id="org7014ae4"><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-org3cba14a" class="outline-4">
|
||||
<h4 id="org3cba14a"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgded300a" class="outline-4">
|
||||
<h4 id="orgded300a"><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-orga6c3e11" class="outline-4">
|
||||
<h4 id="orga6c3e11"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4e8f131" class="outline-4">
|
||||
<h4 id="org4e8f131"><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-org8c4fa4d" class="outline-2">
|
||||
<h2 id="org8c4fa4d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org64af3af" class="outline-2">
|
||||
<h2 id="org64af3af"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org76ccb6e" class="outline-3">
|
||||
<h3 id="org76ccb6e"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgee07a23" class="outline-3">
|
||||
<h3 id="orgee07a23"><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="org78c3162" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71db008" 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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,88 +333,88 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd04370e">1. Context</a>
|
||||
<li><a href="#org1bc0abc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2f6559d">1.1. Data structure</a></li>
|
||||
<li><a href="#org811c2f8">1.2. Access functions</a>
|
||||
<li><a href="#org07bd37a">1.1. Data structure</a></li>
|
||||
<li><a href="#org1a30544">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5f468f">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orga4f762b">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org0d3d7c0">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org7f74b1a">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgb8de739">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc4a2701">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgde9c9b8">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org025c9f6">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcde588">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcfc5371">1.4. Test</a></li>
|
||||
<li><a href="#orgad0d547">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgeced3bb">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5be07b3">2. Computation</a>
|
||||
<li><a href="#orga6d8c48">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5814205">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgba7105d">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org87e5df4">2.1.1. Get</a></li>
|
||||
<li><a href="#org9b715e3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org00efde0">2.1.3. Test</a></li>
|
||||
<li><a href="#orgc2c476b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd94c63a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org31d4758">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab605ec">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org174ac39">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0442265">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcbcbcc2">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdc4ccdb">2.2.3. Test</a></li>
|
||||
<li><a href="#orgbeb6978">2.2.1. Get</a></li>
|
||||
<li><a href="#org93032ee">2.2.2. Compute</a></li>
|
||||
<li><a href="#org073c8d7">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org417eafc">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org8a540f6">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org623d7b8">2.3.1. Get</a></li>
|
||||
<li><a href="#org966ce8c">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd3ed3a9">2.3.3. Test</a></li>
|
||||
<li><a href="#org6c8eb71">2.3.1. Get</a></li>
|
||||
<li><a href="#org73b5d27">2.3.2. Compute</a></li>
|
||||
<li><a href="#org70380ac">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org469560b">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org2c0bc07">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa3c455">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb841535">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc91f212">2.4.3. Test</a></li>
|
||||
<li><a href="#orgd9572a9">2.4.1. Get</a></li>
|
||||
<li><a href="#org158c2bd">2.4.2. Compute</a></li>
|
||||
<li><a href="#org7f73993">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c70e77">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org50723e6">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org13aec84">2.5.1. Get</a></li>
|
||||
<li><a href="#org79145dc">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgaa224f0">2.5.3. Test</a></li>
|
||||
<li><a href="#orgc18cb3b">2.5.1. Get</a></li>
|
||||
<li><a href="#org1ebbf25">2.5.2. Compute</a></li>
|
||||
<li><a href="#org7cc8d26">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fcc6e8">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgcd2c973">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8d83329">2.6.1. Get</a></li>
|
||||
<li><a href="#orgc2ca9e4">2.6.2. Compute</a></li>
|
||||
<li><a href="#org21a2847">2.6.3. Test</a></li>
|
||||
<li><a href="#org4e04735">2.6.1. Get</a></li>
|
||||
<li><a href="#org70e9843">2.6.2. Compute</a></li>
|
||||
<li><a href="#org416f868">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e9c7d9">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgc65a5cb">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org355e19f">2.7.1. Get</a></li>
|
||||
<li><a href="#orgb008321">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgab515ea">2.7.3. Test</a></li>
|
||||
<li><a href="#org4a793ab">2.7.1. Get</a></li>
|
||||
<li><a href="#org12c23f3">2.7.2. Compute</a></li>
|
||||
<li><a href="#org52552fc">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4e3df2">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgc89a1c1">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org9a1274b">2.8.1. Get</a></li>
|
||||
<li><a href="#org4b26b08">2.8.2. Compute</a></li>
|
||||
<li><a href="#org70eacf2">2.8.3. Test</a></li>
|
||||
<li><a href="#orgcf540dd">2.8.1. Get</a></li>
|
||||
<li><a href="#org82eeaf9">2.8.2. Compute</a></li>
|
||||
<li><a href="#org7332aac">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2df8c4">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org0c3705a">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd04370e" class="outline-2">
|
||||
<h2 id="orgd04370e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1bc0abc" class="outline-2">
|
||||
<h2 id="org1bc0abc"><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:
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f6559d" class="outline-3">
|
||||
<h3 id="org2f6559d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org07bd37a" class="outline-3">
|
||||
<h3 id="org07bd37a"><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_electron_struct</span> {
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org811c2f8" class="outline-3">
|
||||
<h3 id="org811c2f8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1a30544" class="outline-3">
|
||||
<h3 id="org1a30544"><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
|
||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5f468f" class="outline-4">
|
||||
<h4 id="orgb5f468f"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgb8de739" class="outline-4">
|
||||
<h4 id="orgb8de739"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4f762b" class="outline-4">
|
||||
<h4 id="orga4f762b"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc4a2701" class="outline-4">
|
||||
<h4 id="orgc4a2701"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d3d7c0" class="outline-4">
|
||||
<h4 id="org0d3d7c0"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgde9c9b8" class="outline-4">
|
||||
<h4 id="orgde9c9b8"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f74b1a" class="outline-4">
|
||||
<h4 id="org7f74b1a"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org025c9f6" class="outline-4">
|
||||
<h4 id="org025c9f6"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -789,8 +789,8 @@ returning the current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcde588" class="outline-3">
|
||||
<h3 id="orgfcde588"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgad0d547" class="outline-3">
|
||||
<h3 id="orgad0d547"><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 electrons in the context, the
|
||||
@ -884,8 +884,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfc5371" class="outline-3">
|
||||
<h3 id="orgcfc5371"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgeced3bb" class="outline-3">
|
||||
<h3 id="orgeced3bb"><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>*/
|
||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5be07b3" class="outline-2">
|
||||
<h2 id="org5be07b3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga6d8c48" class="outline-2">
|
||||
<h2 id="orga6d8c48"><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
|
||||
@ -1006,12 +1006,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5814205" class="outline-3">
|
||||
<h3 id="org5814205"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgba7105d" class="outline-3">
|
||||
<h3 id="orgba7105d"><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-org87e5df4" class="outline-4">
|
||||
<h4 id="org87e5df4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc2c476b" class="outline-4">
|
||||
<h4 id="orgc2c476b"><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>);
|
||||
@ -1020,10 +1020,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b715e3" class="outline-4">
|
||||
<h4 id="org9b715e3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd94c63a" class="outline-4">
|
||||
<h4 id="orgd94c63a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org33a47a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38cdfde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1128,8 +1128,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00efde0" class="outline-4">
|
||||
<h4 id="org00efde0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org31d4758" class="outline-4">
|
||||
<h4 id="org31d4758"><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>));
|
||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab605ec" class="outline-3">
|
||||
<h3 id="orgab605ec"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org174ac39" class="outline-3">
|
||||
<h3 id="org174ac39"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0442265" class="outline-4">
|
||||
<h4 id="org0442265"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbeb6978" class="outline-4">
|
||||
<h4 id="orgbeb6978"><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_distance_rescaled</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_rescaled</span>);
|
||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbcbcc2" class="outline-4">
|
||||
<h4 id="orgcbcbcc2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org93032ee" class="outline-4">
|
||||
<h4 id="org93032ee"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org05325db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc13d498" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc4ccdb" class="outline-4">
|
||||
<h4 id="orgdc4ccdb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org073c8d7" class="outline-4">
|
||||
<h4 id="org073c8d7"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org417eafc" class="outline-3">
|
||||
<h3 id="org417eafc"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org8a540f6" class="outline-3">
|
||||
<h3 id="org8a540f6"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org623d7b8" class="outline-4">
|
||||
<h4 id="org623d7b8"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6c8eb71" class="outline-4">
|
||||
<h4 id="org6c8eb71"><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_ee_distance_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org966ce8c" class="outline-4">
|
||||
<h4 id="org966ce8c"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org73b5d27" class="outline-4">
|
||||
<h4 id="org73b5d27"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org7c566a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf96cfcd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3ed3a9" class="outline-4">
|
||||
<h4 id="orgd3ed3a9"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org70380ac" class="outline-4">
|
||||
<h4 id="org70380ac"><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"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org469560b" class="outline-3">
|
||||
<h3 id="org469560b"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org2c0bc07" class="outline-3">
|
||||
<h3 id="org2c0bc07"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1537,8 +1537,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa3c455" class="outline-4">
|
||||
<h4 id="orgfa3c455"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd9572a9" class="outline-4">
|
||||
<h4 id="orgd9572a9"><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_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_pot</span>);
|
||||
@ -1547,10 +1547,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb841535" class="outline-4">
|
||||
<h4 id="orgb841535"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org158c2bd" class="outline-4">
|
||||
<h4 id="org158c2bd"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org926b72d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9ac0f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc91f212" class="outline-4">
|
||||
<h4 id="orgc91f212"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org7f73993" class="outline-4">
|
||||
<h4 id="org7f73993"><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;">ee_pot</span>[walk_num];
|
||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8c70e77" class="outline-3">
|
||||
<h3 id="org8c70e77"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org50723e6" class="outline-3">
|
||||
<h3 id="org50723e6"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org13aec84" class="outline-4">
|
||||
<h4 id="org13aec84"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgc18cb3b" class="outline-4">
|
||||
<h4 id="orgc18cb3b"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<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>);
|
||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79145dc" class="outline-4">
|
||||
<h4 id="org79145dc"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org1ebbf25" class="outline-4">
|
||||
<h4 id="org1ebbf25"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgab1f2ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgded7dbe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa224f0" class="outline-4">
|
||||
<h4 id="orgaa224f0"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org7cc8d26" class="outline-4">
|
||||
<h4 id="org7cc8d26"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fcc6e8" class="outline-3">
|
||||
<h3 id="org6fcc6e8"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgcd2c973" class="outline-3">
|
||||
<h3 id="orgcd2c973"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d83329" class="outline-4">
|
||||
<h4 id="org8d83329"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org4e04735" class="outline-4">
|
||||
<h4 id="org4e04735"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<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_rescaled</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_rescaled</span>);
|
||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc2ca9e4" class="outline-4">
|
||||
<h4 id="orgc2ca9e4"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org70e9843" class="outline-4">
|
||||
<h4 id="org70e9843"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgccd6567" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd29b5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21a2847" class="outline-4">
|
||||
<h4 id="org21a2847"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org416f868" class="outline-4">
|
||||
<h4 id="org416f868"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e9c7d9" class="outline-3">
|
||||
<h3 id="org5e9c7d9"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orgc65a5cb" class="outline-3">
|
||||
<h3 id="orgc65a5cb"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org355e19f" class="outline-4">
|
||||
<h4 id="org355e19f"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org4a793ab" class="outline-4">
|
||||
<h4 id="org4a793ab"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<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_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb008321" class="outline-4">
|
||||
<h4 id="orgb008321"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org12c23f3" class="outline-4">
|
||||
<h4 id="org12c23f3"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org233f053" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org939d80a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab515ea" class="outline-4">
|
||||
<h4 id="orgab515ea"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org52552fc" class="outline-4">
|
||||
<h4 id="org52552fc"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4e3df2" class="outline-3">
|
||||
<h3 id="orgc4e3df2"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgc89a1c1" class="outline-3">
|
||||
<h3 id="orgc89a1c1"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a1274b" class="outline-4">
|
||||
<h4 id="org9a1274b"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgcf540dd" class="outline-4">
|
||||
<h4 id="orgcf540dd"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<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_pot</span>);
|
||||
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b26b08" class="outline-4">
|
||||
<h4 id="org4b26b08"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org82eeaf9" class="outline-4">
|
||||
<h4 id="org82eeaf9"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orge2ede85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8d3ec8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70eacf2" class="outline-4">
|
||||
<h4 id="org70eacf2"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org7332aac" class="outline-4">
|
||||
<h4 id="org7332aac"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2df8c4" class="outline-3">
|
||||
<h3 id="orge2df8c4"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org0c3705a" class="outline-3">
|
||||
<h3 id="org0c3705a"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdff7581">1. Decoding errors</a></li>
|
||||
<li><a href="#org2aef762">2. Data structure in context</a></li>
|
||||
<li><a href="#orgc352c80">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org32ba62d">4. Get the error</a></li>
|
||||
<li><a href="#org070a9ca">5. Failing</a></li>
|
||||
<li><a href="#orge45a833">1. Decoding errors</a></li>
|
||||
<li><a href="#org2952cda">2. Data structure in context</a></li>
|
||||
<li><a href="#org1bd2957">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgef009e2">4. Get the error</a></li>
|
||||
<li><a href="#orgdb5043f">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdff7581" class="outline-2">
|
||||
<h2 id="orgdff7581"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orge45a833" class="outline-2">
|
||||
<h2 id="orge45a833"><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
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2aef762" class="outline-2">
|
||||
<h2 id="org2aef762"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org2952cda" class="outline-2">
|
||||
<h2 id="org2952cda"><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 with a maximum fixed size to avoid
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc352c80" class="outline-2">
|
||||
<h2 id="orgc352c80"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org1bd2957" class="outline-2">
|
||||
<h2 id="org1bd2957"><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>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32ba62d" class="outline-2">
|
||||
<h2 id="org32ba62d"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgef009e2" class="outline-2">
|
||||
<h2 id="orgef009e2"><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
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org070a9ca" class="outline-2">
|
||||
<h2 id="org070a9ca"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgdb5043f" class="outline-2">
|
||||
<h2 id="orgdb5043f"><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
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,105 +333,105 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1624db4">1. Introduction</a></li>
|
||||
<li><a href="#org2609c53">2. Context</a>
|
||||
<li><a href="#orgb31ffec">1. Introduction</a></li>
|
||||
<li><a href="#org77be5b6">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org96767c6">2.1. Data structure</a></li>
|
||||
<li><a href="#org6c2d83f">2.2. Access functions</a></li>
|
||||
<li><a href="#org4d1ba8c">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfd47cfa">2.4. Test</a></li>
|
||||
<li><a href="#org0611160">2.1. Data structure</a></li>
|
||||
<li><a href="#orgc9d1884">2.2. Access functions</a></li>
|
||||
<li><a href="#org8b609dc">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org95eaac4">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdfa39db">3. Computation</a>
|
||||
<li><a href="#orge2a498d">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgde21291">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org8ef71c1">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org8e200f7">3.1.1. Get</a></li>
|
||||
<li><a href="#org4eb7995">3.1.2. Compute</a></li>
|
||||
<li><a href="#org950ee35">3.1.3. Test</a></li>
|
||||
<li><a href="#org234c872">3.1.1. Get</a></li>
|
||||
<li><a href="#org049202d">3.1.2. Compute</a></li>
|
||||
<li><a href="#org413ac81">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc5ce379">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org07168f2">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb505982">3.2.1. Get</a></li>
|
||||
<li><a href="#org4b887a3">3.2.2. Compute</a></li>
|
||||
<li><a href="#org27bf415">3.2.3. Test</a></li>
|
||||
<li><a href="#org8c5089b">3.2.1. Get</a></li>
|
||||
<li><a href="#orgd4889e7">3.2.2. Compute</a></li>
|
||||
<li><a href="#orge19d3cf">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge54461b">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#orgf833583">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2650092">3.3.1. Get</a></li>
|
||||
<li><a href="#orgfadf5e9">3.3.2. Compute</a></li>
|
||||
<li><a href="#org5a41e1d">3.3.3. Test</a></li>
|
||||
<li><a href="#orga7db1a3">3.3.1. Get</a></li>
|
||||
<li><a href="#org25c3df5">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgb2259d0">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org383a682">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orge27ba0b">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb65e8e3">3.4.1. Get</a></li>
|
||||
<li><a href="#org28ea6d3">3.4.2. Compute</a></li>
|
||||
<li><a href="#orge44af94">3.4.3. Test</a></li>
|
||||
<li><a href="#org5738229">3.4.1. Get</a></li>
|
||||
<li><a href="#orga6eaeab">3.4.2. Compute</a></li>
|
||||
<li><a href="#org35e222d">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92faf28">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgd8a57e8">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9af9b25">3.5.1. Get</a></li>
|
||||
<li><a href="#org058ff6f">3.5.2. Compute</a></li>
|
||||
<li><a href="#org7a1d97a">3.5.3. Test</a></li>
|
||||
<li><a href="#org3d4cd73">3.5.1. Get</a></li>
|
||||
<li><a href="#org0b1e7ef">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgb63ad6a">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d82b82">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org2dd8841">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orga19f10b">3.6.1. Get</a></li>
|
||||
<li><a href="#org19d2ce8">3.6.2. Compute</a></li>
|
||||
<li><a href="#org84ac75a">3.6.3. Test</a></li>
|
||||
<li><a href="#orgc7adea7">3.6.1. Get</a></li>
|
||||
<li><a href="#org7ed98e6">3.6.2. Compute</a></li>
|
||||
<li><a href="#org0fc3752">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfad2b07">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org5d6bd96">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb58c70">3.7.1. Get</a></li>
|
||||
<li><a href="#org8e11028">3.7.2. Compute</a></li>
|
||||
<li><a href="#org56595e0">3.7.3. Test</a></li>
|
||||
<li><a href="#org6823797">3.7.1. Get</a></li>
|
||||
<li><a href="#orge1d3173">3.7.2. Compute</a></li>
|
||||
<li><a href="#org6b93416">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f6a561">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org8b5e21a">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org0184991">3.8.1. Get</a></li>
|
||||
<li><a href="#org42ddcc9">3.8.2. Compute</a></li>
|
||||
<li><a href="#org3926666">3.8.3. Test</a></li>
|
||||
<li><a href="#org8d005a7">3.8.1. Get</a></li>
|
||||
<li><a href="#orgbc65335">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgd7da0b7">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefbe771">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org8526994">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org100cac2">3.9.1. Get</a></li>
|
||||
<li><a href="#org2bb9e47">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgc6ffe6c">3.9.3. Test</a></li>
|
||||
<li><a href="#org83cc62a">3.9.1. Get</a></li>
|
||||
<li><a href="#org53576a7">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgf0decd8">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org860003b">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org83b00d7">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfbe6fb">3.10.1. Get</a></li>
|
||||
<li><a href="#org6f8b535">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org879ff92">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orga78d776">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org3144320">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org7f06ca2">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org7d98828">3.10.7. Test</a></li>
|
||||
<li><a href="#org31cae47">3.10.1. Get</a></li>
|
||||
<li><a href="#org13d3d6a">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org5d98a98">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orge2622ee">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org4a23f62">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orge62e00e">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org146e774">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24e9d6a">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org85989c8">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org6562b91">3.11.1. Get</a></li>
|
||||
<li><a href="#org59d2d14">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org79193c6">3.11.3. Compute</a></li>
|
||||
<li><a href="#org95c7da0">3.11.4. Test</a></li>
|
||||
<li><a href="#orge03e464">3.11.1. Get</a></li>
|
||||
<li><a href="#org976274a">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orga8f39fd">3.11.3. Compute</a></li>
|
||||
<li><a href="#org7744028">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2023d6">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org448c19b">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgf68867f">3.12.1. Get</a></li>
|
||||
<li><a href="#org8246961">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org60b9439">3.12.3. Compute</a></li>
|
||||
<li><a href="#org1f2d006">3.12.4. Test</a></li>
|
||||
<li><a href="#org4a05524">3.12.1. Get</a></li>
|
||||
<li><a href="#orgb7c7c84">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org983076e">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgd16dcf6">3.12.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1624db4" class="outline-2">
|
||||
<h2 id="org1624db4"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgb31ffec" class="outline-2">
|
||||
<h2 id="orgb31ffec"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
||||
@ -523,14 +523,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2609c53" class="outline-2">
|
||||
<h2 id="org2609c53"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org77be5b6" class="outline-2">
|
||||
<h2 id="org77be5b6"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
</p>
|
||||
|
||||
<table id="orgffcfc06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0083c06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96767c6" class="outline-3">
|
||||
<h3 id="org96767c6"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0611160" class="outline-3">
|
||||
<h3 id="org0611160"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<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_jastrow_struct</span>{
|
||||
@ -943,8 +943,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c2d83f" class="outline-3">
|
||||
<h3 id="org6c2d83f"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc9d1884" class="outline-3">
|
||||
<h3 id="orgc9d1884"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -964,8 +964,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d1ba8c" class="outline-3">
|
||||
<h3 id="org4d1ba8c"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8b609dc" class="outline-3">
|
||||
<h3 id="org8b609dc"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -990,8 +990,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd47cfa" class="outline-3">
|
||||
<h3 id="orgfd47cfa"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org95eaac4" class="outline-3">
|
||||
<h3 id="org95eaac4"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1167,8 +1167,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfa39db" class="outline-2">
|
||||
<h2 id="orgdfa39db"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-orge2a498d" class="outline-2">
|
||||
<h2 id="orge2a498d"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1181,8 +1181,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde21291" class="outline-3">
|
||||
<h3 id="orgde21291"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org8ef71c1" class="outline-3">
|
||||
<h3 id="org8ef71c1"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1197,8 +1197,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e200f7" class="outline-4">
|
||||
<h4 id="org8e200f7"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org234c872" class="outline-4">
|
||||
<h4 id="org234c872"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1210,10 +1210,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4eb7995" class="outline-4">
|
||||
<h4 id="org4eb7995"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org049202d" class="outline-4">
|
||||
<h4 id="org049202d"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgd60ea6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org608f7a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1363,8 +1363,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org950ee35" class="outline-4">
|
||||
<h4 id="org950ee35"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org413ac81" class="outline-4">
|
||||
<h4 id="org413ac81"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<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>));
|
||||
@ -1415,8 +1415,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5ce379" class="outline-3">
|
||||
<h3 id="orgc5ce379"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org07168f2" class="outline-3">
|
||||
<h3 id="org07168f2"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1431,8 +1431,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb505982" class="outline-4">
|
||||
<h4 id="orgb505982"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8c5089b" class="outline-4">
|
||||
<h4 id="org8c5089b"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1444,10 +1444,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b887a3" class="outline-4">
|
||||
<h4 id="org4b887a3"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd4889e7" class="outline-4">
|
||||
<h4 id="orgd4889e7"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org8648803" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80c7b42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1622,8 +1622,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org27bf415" class="outline-4">
|
||||
<h4 id="org27bf415"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orge19d3cf" class="outline-4">
|
||||
<h4 id="orge19d3cf"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1641,8 +1641,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge54461b" class="outline-3">
|
||||
<h3 id="orge54461b"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-orgf833583" class="outline-3">
|
||||
<h3 id="orgf833583"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1657,8 +1657,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2650092" class="outline-4">
|
||||
<h4 id="org2650092"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga7db1a3" class="outline-4">
|
||||
<h4 id="orga7db1a3"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1670,10 +1670,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfadf5e9" class="outline-4">
|
||||
<h4 id="orgfadf5e9"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org25c3df5" class="outline-4">
|
||||
<h4 id="org25c3df5"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orgbc97576" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25c2f3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5a41e1d" class="outline-4">
|
||||
<h4 id="org5a41e1d"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb2259d0" class="outline-4">
|
||||
<h4 id="orgb2259d0"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1912,8 +1912,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org383a682" class="outline-3">
|
||||
<h3 id="org383a682"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orge27ba0b" class="outline-3">
|
||||
<h3 id="orge27ba0b"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1928,8 +1928,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb65e8e3" class="outline-4">
|
||||
<h4 id="orgb65e8e3"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5738229" class="outline-4">
|
||||
<h4 id="org5738229"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1941,10 +1941,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28ea6d3" class="outline-4">
|
||||
<h4 id="org28ea6d3"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga6eaeab" class="outline-4">
|
||||
<h4 id="orga6eaeab"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org5670462" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7144d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2126,8 +2126,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge44af94" class="outline-4">
|
||||
<h4 id="orge44af94"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org35e222d" class="outline-4">
|
||||
<h4 id="org35e222d"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2145,8 +2145,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92faf28" class="outline-3">
|
||||
<h3 id="org92faf28"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orgd8a57e8" class="outline-3">
|
||||
<h3 id="orgd8a57e8"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2159,8 +2159,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9af9b25" class="outline-4">
|
||||
<h4 id="org9af9b25"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org3d4cd73" class="outline-4">
|
||||
<h4 id="org3d4cd73"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2172,10 +2172,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org058ff6f" class="outline-4">
|
||||
<h4 id="org058ff6f"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org0b1e7ef" class="outline-4">
|
||||
<h4 id="org0b1e7ef"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="orgeb3d17a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97e73cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7a1d97a" class="outline-4">
|
||||
<h4 id="org7a1d97a"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgb63ad6a" class="outline-4">
|
||||
<h4 id="orgb63ad6a"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2419,8 +2419,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d82b82" class="outline-3">
|
||||
<h3 id="org6d82b82"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org2dd8841" class="outline-3">
|
||||
<h3 id="org2dd8841"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2438,8 +2438,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga19f10b" class="outline-4">
|
||||
<h4 id="orga19f10b"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgc7adea7" class="outline-4">
|
||||
<h4 id="orgc7adea7"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2451,10 +2451,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19d2ce8" class="outline-4">
|
||||
<h4 id="org19d2ce8"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org7ed98e6" class="outline-4">
|
||||
<h4 id="org7ed98e6"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org5ef15a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae764e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2628,8 +2628,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84ac75a" class="outline-4">
|
||||
<h4 id="org84ac75a"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org0fc3752" class="outline-4">
|
||||
<h4 id="org0fc3752"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<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>));
|
||||
@ -2652,8 +2652,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfad2b07" class="outline-3">
|
||||
<h3 id="orgfad2b07"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org5d6bd96" class="outline-3">
|
||||
<h3 id="org5d6bd96"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2668,8 +2668,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgeb58c70" class="outline-4">
|
||||
<h4 id="orgeb58c70"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org6823797" class="outline-4">
|
||||
<h4 id="org6823797"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2681,10 +2681,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e11028" class="outline-4">
|
||||
<h4 id="org8e11028"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orge1d3173" class="outline-4">
|
||||
<h4 id="orge1d3173"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgdd0559b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71fd425" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org56595e0" class="outline-4">
|
||||
<h4 id="org56595e0"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org6b93416" class="outline-4">
|
||||
<h4 id="org6b93416"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f6a561" class="outline-3">
|
||||
<h3 id="org7f6a561"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org8b5e21a" class="outline-3">
|
||||
<h3 id="org8b5e21a"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0184991" class="outline-4">
|
||||
<h4 id="org0184991"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org8d005a7" class="outline-4">
|
||||
<h4 id="org8d005a7"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2931,10 +2931,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42ddcc9" class="outline-4">
|
||||
<h4 id="org42ddcc9"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbc65335" class="outline-4">
|
||||
<h4 id="orgbc65335"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org5b331be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3388ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3098,8 +3098,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3926666" class="outline-4">
|
||||
<h4 id="org3926666"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgd7da0b7" class="outline-4">
|
||||
<h4 id="orgd7da0b7"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-8-3">
|
||||
<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>));
|
||||
@ -3122,8 +3122,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefbe771" class="outline-3">
|
||||
<h3 id="orgefbe771"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org8526994" class="outline-3">
|
||||
<h3 id="org8526994"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3132,8 +3132,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org100cac2" class="outline-4">
|
||||
<h4 id="org100cac2"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org83cc62a" class="outline-4">
|
||||
<h4 id="org83cc62a"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3145,10 +3145,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bb9e47" class="outline-4">
|
||||
<h4 id="org2bb9e47"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org53576a7" class="outline-4">
|
||||
<h4 id="org53576a7"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org41cf5fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org466be62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3363,8 +3363,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6ffe6c" class="outline-4">
|
||||
<h4 id="orgc6ffe6c"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgf0decd8" class="outline-4">
|
||||
<h4 id="orgf0decd8"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-9-3">
|
||||
<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>));
|
||||
@ -3387,8 +3387,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org860003b" class="outline-3">
|
||||
<h3 id="org860003b"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org83b00d7" class="outline-3">
|
||||
<h3 id="org83b00d7"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3397,8 +3397,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfbe6fb" class="outline-4">
|
||||
<h4 id="orgdfbe6fb"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org31cae47" class="outline-4">
|
||||
<h4 id="org31cae47"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3411,10 +3411,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f8b535" class="outline-4">
|
||||
<h4 id="org6f8b535"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org13d3d6a" class="outline-4">
|
||||
<h4 id="org13d3d6a"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-2">
|
||||
<table id="org24f705a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf36d913" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3512,10 +3512,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org879ff92" class="outline-4">
|
||||
<h4 id="org879ff92"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org5d98a98" class="outline-4">
|
||||
<h4 id="org5d98a98"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-3">
|
||||
<table id="org3821a5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14da8b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3649,10 +3649,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga78d776" class="outline-4">
|
||||
<h4 id="orga78d776"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orge2622ee" class="outline-4">
|
||||
<h4 id="orge2622ee"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-4">
|
||||
<table id="org7861ed0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e815a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3770,10 +3770,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3144320" class="outline-4">
|
||||
<h4 id="org3144320"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org4a23f62" class="outline-4">
|
||||
<h4 id="org4a23f62"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-5">
|
||||
<table id="orgdf98dcb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org431f3b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3936,10 +3936,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7f06ca2" class="outline-4">
|
||||
<h4 id="org7f06ca2"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orge62e00e" class="outline-4">
|
||||
<h4 id="orge62e00e"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-6">
|
||||
<table id="org342831f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b161ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4102,8 +4102,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7d98828" class="outline-4">
|
||||
<h4 id="org7d98828"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org146e774" class="outline-4">
|
||||
<h4 id="org146e774"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-10-7">
|
||||
<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>));
|
||||
@ -4123,8 +4123,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24e9d6a" class="outline-3">
|
||||
<h3 id="org24e9d6a"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org85989c8" class="outline-3">
|
||||
<h3 id="org85989c8"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4136,8 +4136,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6562b91" class="outline-4">
|
||||
<h4 id="org6562b91"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-orge03e464" class="outline-4">
|
||||
<h4 id="orge03e464"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4149,10 +4149,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59d2d14" class="outline-4">
|
||||
<h4 id="org59d2d14"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org976274a" class="outline-4">
|
||||
<h4 id="org976274a"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org1d073e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd0f16b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79193c6" class="outline-4">
|
||||
<h4 id="org79193c6"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orga8f39fd" class="outline-4">
|
||||
<h4 id="orga8f39fd"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org51132e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org426c6bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95c7da0" class="outline-4">
|
||||
<h4 id="org95c7da0"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org7744028" class="outline-4">
|
||||
<h4 id="org7744028"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4557,8 +4557,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2023d6" class="outline-3">
|
||||
<h3 id="orgc2023d6"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org448c19b" class="outline-3">
|
||||
<h3 id="org448c19b"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -4570,8 +4570,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf68867f" class="outline-4">
|
||||
<h4 id="orgf68867f"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org4a05524" class="outline-4">
|
||||
<h4 id="org4a05524"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4583,10 +4583,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8246961" class="outline-4">
|
||||
<h4 id="org8246961"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-orgb7c7c84" class="outline-4">
|
||||
<h4 id="orgb7c7c84"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org8362c36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge714e44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org60b9439" class="outline-4">
|
||||
<h4 id="org60b9439"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org983076e" class="outline-4">
|
||||
<h4 id="org983076e"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="orgea4a41e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d2cf4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1f2d006" class="outline-4">
|
||||
<h4 id="org1f2d006"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-orgd16dcf6" class="outline-4">
|
||||
<h4 id="orgd16dcf6"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5068,7 +5068,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org118217b">1. Context</a>
|
||||
<li><a href="#org30fd6c5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1612261">1.1. Data structure</a></li>
|
||||
<li><a href="#orge3644fc">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f5dd1c">2. Computation</a>
|
||||
<li><a href="#orgdc01db9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc82f3a5">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgfb44799">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2b8a933">2.1.1. Get</a></li>
|
||||
<li><a href="#org8bb1b43">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc7ccf19">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgaa5e281">2.1.4. Test</a></li>
|
||||
<li><a href="#orgfb4ee9d">2.1.1. Get</a></li>
|
||||
<li><a href="#orga3d41f2">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf1b4e81">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga51ce77">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3512de">2.2. Potential energy</a>
|
||||
<li><a href="#org53bae04">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org682f862">2.2.1. Get</a></li>
|
||||
<li><a href="#orga242e6a">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2f68bef">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org161405f">2.2.4. Test</a></li>
|
||||
<li><a href="#org6f91497">2.2.1. Get</a></li>
|
||||
<li><a href="#org86fdc8d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9f2dc0f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0b82db7">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabefb54">2.3. Local energy</a>
|
||||
<li><a href="#orgc5b214a">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgfba9782">2.3.1. Get</a></li>
|
||||
<li><a href="#org5ff7174">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7442e20">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org93a57d3">2.3.4. Test</a></li>
|
||||
<li><a href="#org39d641e">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb6db322">2.3.2. Provide</a></li>
|
||||
<li><a href="#org51b3640">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org85ba068">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc829284">2.4. Drift vector</a>
|
||||
<li><a href="#orgc94676c">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org99c9c0c">2.4.1. Get</a></li>
|
||||
<li><a href="#org773b96a">2.4.2. Provide</a></li>
|
||||
<li><a href="#org0b8f99e">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgdca4138">2.4.4. Test</a></li>
|
||||
<li><a href="#orgdb92562">2.4.1. Get</a></li>
|
||||
<li><a href="#orge823c31">2.4.2. Provide</a></li>
|
||||
<li><a href="#org75b907b">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge264516">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org118217b" class="outline-2">
|
||||
<h2 id="org118217b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org30fd6c5" class="outline-2">
|
||||
<h2 id="org30fd6c5"><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:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1612261" class="outline-3">
|
||||
<h3 id="org1612261"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge3644fc" class="outline-3">
|
||||
<h3 id="orge3644fc"><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> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f5dd1c" class="outline-2">
|
||||
<h2 id="org0f5dd1c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgdc01db9" class="outline-2">
|
||||
<h2 id="orgdc01db9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc82f3a5" class="outline-3">
|
||||
<h3 id="orgc82f3a5"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgfb44799" class="outline-3">
|
||||
<h3 id="orgfb44799"><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:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b8a933" class="outline-4">
|
||||
<h4 id="org2b8a933"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfb4ee9d" class="outline-4">
|
||||
<h4 id="orgfb4ee9d"><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>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bb1b43" class="outline-4">
|
||||
<h4 id="org8bb1b43"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga3d41f2" class="outline-4">
|
||||
<h4 id="orga3d41f2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7ccf19" class="outline-4">
|
||||
<h4 id="orgc7ccf19"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgf1b4e81" class="outline-4">
|
||||
<h4 id="orgf1b4e81"><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="orgeb7936e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f71779" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa5e281" class="outline-4">
|
||||
<h4 id="orgaa5e281"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orga51ce77" class="outline-4">
|
||||
<h4 id="orga51ce77"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf3512de" class="outline-3">
|
||||
<h3 id="orgf3512de"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org53bae04" class="outline-3">
|
||||
<h3 id="org53bae04"><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
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org682f862" class="outline-4">
|
||||
<h4 id="org682f862"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6f91497" class="outline-4">
|
||||
<h4 id="org6f91497"><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>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga242e6a" class="outline-4">
|
||||
<h4 id="orga242e6a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org86fdc8d" class="outline-4">
|
||||
<h4 id="org86fdc8d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f68bef" class="outline-4">
|
||||
<h4 id="org2f68bef"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org9f2dc0f" class="outline-4">
|
||||
<h4 id="org9f2dc0f"><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="orga3ccd43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org221b10e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org161405f" class="outline-4">
|
||||
<h4 id="org161405f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org0b82db7" class="outline-4">
|
||||
<h4 id="org0b82db7"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgabefb54" class="outline-3">
|
||||
<h3 id="orgabefb54"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgc5b214a" class="outline-3">
|
||||
<h3 id="orgc5b214a"><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.
|
||||
@ -968,8 +968,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfba9782" class="outline-4">
|
||||
<h4 id="orgfba9782"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org39d641e" class="outline-4">
|
||||
<h4 id="org39d641e"><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>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ff7174" class="outline-4">
|
||||
<h4 id="org5ff7174"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb6db322" class="outline-4">
|
||||
<h4 id="orgb6db322"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7442e20" class="outline-4">
|
||||
<h4 id="org7442e20"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org51b3640" class="outline-4">
|
||||
<h4 id="org51b3640"><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="org1fa50de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc0d86f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93a57d3" class="outline-4">
|
||||
<h4 id="org93a57d3"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org85ba068" class="outline-4">
|
||||
<h4 id="org85ba068"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc829284" class="outline-3">
|
||||
<h3 id="orgc829284"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgc94676c" class="outline-3">
|
||||
<h3 id="orgc94676c"><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
|
||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99c9c0c" class="outline-4">
|
||||
<h4 id="org99c9c0c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdb92562" class="outline-4">
|
||||
<h4 id="orgdb92562"><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>);
|
||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org773b96a" class="outline-4">
|
||||
<h4 id="org773b96a"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orge823c31" class="outline-4">
|
||||
<h4 id="orge823c31"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b8f99e" class="outline-4">
|
||||
<h4 id="org0b8f99e"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org75b907b" class="outline-4">
|
||||
<h4 id="org75b907b"><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="org4d95aca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org609d98d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdca4138" class="outline-4">
|
||||
<h4 id="orgdca4138"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orge264516" class="outline-4">
|
||||
<h4 id="orge264516"><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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgac35853">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org63d9fec">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf2fbc7b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org18279df">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orga2f04aa">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org17164e0">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac35853" class="outline-2">
|
||||
<h2 id="orgac35853"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org18279df" class="outline-2">
|
||||
<h2 id="org18279df"><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
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63d9fec" class="outline-2">
|
||||
<h2 id="org63d9fec"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orga2f04aa" class="outline-2">
|
||||
<h2 id="orga2f04aa"><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
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2fbc7b" class="outline-2">
|
||||
<h2 id="orgf2fbc7b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org17164e0" class="outline-2">
|
||||
<h2 id="org17164e0"><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
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga24dbe7">1. Context</a>
|
||||
<li><a href="#org2520916">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org28d9492">1.1. Data structure</a></li>
|
||||
<li><a href="#org43cd4f2">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcd69a7d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga7e5cd8">1.1. Data structure</a></li>
|
||||
<li><a href="#orge44d6f0">1.2. Access functions</a></li>
|
||||
<li><a href="#org455a360">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaccd6a9">2. Computation</a>
|
||||
<li><a href="#org69d2000">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5628f49">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgf47f5f2">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0f0ae6">2.1.1. Get</a></li>
|
||||
<li><a href="#org246c8a4">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgef6d1ae">2.1.3. Compute</a></li>
|
||||
<li><a href="#org3ca04a2">2.1.4. Test</a></li>
|
||||
<li><a href="#org9c7be2c">2.1.1. Get</a></li>
|
||||
<li><a href="#org28ea846">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4429a4b">2.1.3. Compute</a></li>
|
||||
<li><a href="#org5f4c647">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga24dbe7" class="outline-2">
|
||||
<h2 id="orga24dbe7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2520916" class="outline-2">
|
||||
<h2 id="org2520916"><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:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28d9492" class="outline-3">
|
||||
<h3 id="org28d9492"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga7e5cd8" class="outline-3">
|
||||
<h3 id="orga7e5cd8"><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> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43cd4f2" class="outline-3">
|
||||
<h3 id="org43cd4f2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge44d6f0" class="outline-3">
|
||||
<h3 id="orge44d6f0"><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 AOs have been provided, the following
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd69a7d" class="outline-3">
|
||||
<h3 id="orgcd69a7d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org455a360" class="outline-3">
|
||||
<h3 id="org455a360"><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
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaccd6a9" class="outline-2">
|
||||
<h2 id="orgaccd6a9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org69d2000" class="outline-2">
|
||||
<h2 id="org69d2000"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5628f49" class="outline-3">
|
||||
<h3 id="org5628f49"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgf47f5f2" class="outline-3">
|
||||
<h3 id="orgf47f5f2"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb0f0ae6" class="outline-4">
|
||||
<h4 id="orgb0f0ae6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9c7be2c" class="outline-4">
|
||||
<h4 id="org9c7be2c"><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_mo_basis_vgl</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;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org246c8a4" class="outline-4">
|
||||
<h4 id="org246c8a4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org28ea846" class="outline-4">
|
||||
<h4 id="org28ea846"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef6d1ae" class="outline-4">
|
||||
<h4 id="orgef6d1ae"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org4429a4b" class="outline-4">
|
||||
<h4 id="org4429a4b"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgadc2954" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f6758b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -628,15 +628,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3ca04a2" class="outline-4">
|
||||
<h4 id="org3ca04a2"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org5f4c647" class="outline-4">
|
||||
<h4 id="org5f4c647"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org55cabf2">1. Context</a>
|
||||
<li><a href="#org962255b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf77c278">1.1. Data structure</a></li>
|
||||
<li><a href="#org23228fa">1.2. Access functions</a></li>
|
||||
<li><a href="#org65159c6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge73b15e">1.4. Test</a></li>
|
||||
<li><a href="#org1ab93fd">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc24cbc5">1.2. Access functions</a></li>
|
||||
<li><a href="#org4ef186f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7fb1e97">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge206af5">2. Computation</a>
|
||||
<li><a href="#org6fc9520">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org022189d">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgc1bc99d">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdf61cb">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf0948c2">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7916977">2.1.3. Test</a></li>
|
||||
<li><a href="#org0b21390">2.1.1. Get</a></li>
|
||||
<li><a href="#org4a32dc8">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb752eb0">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f5ac57">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orge054a56">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb03dac">2.2.1. Get</a></li>
|
||||
<li><a href="#org13afcec">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9fc6a42">2.2.3. Test</a></li>
|
||||
<li><a href="#org3f704ab">2.2.1. Get</a></li>
|
||||
<li><a href="#org2e3eb51">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdd19a4c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24131cc">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgc3a2243">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf52242">2.3.1. Get</a></li>
|
||||
<li><a href="#org7f63657">2.3.2. Compute</a></li>
|
||||
<li><a href="#org377152a">2.3.3. Test</a></li>
|
||||
<li><a href="#orgcf51d3d">2.3.1. Get</a></li>
|
||||
<li><a href="#org53167aa">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd606309">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55cabf2" class="outline-2">
|
||||
<h2 id="org55cabf2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org962255b" class="outline-2">
|
||||
<h2 id="org962255b"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf77c278" class="outline-3">
|
||||
<h3 id="orgf77c278"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1ab93fd" class="outline-3">
|
||||
<h3 id="org1ab93fd"><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> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23228fa" class="outline-3">
|
||||
<h3 id="org23228fa"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc24cbc5" class="outline-3">
|
||||
<h3 id="orgc24cbc5"><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
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65159c6" class="outline-3">
|
||||
<h3 id="org65159c6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4ef186f" class="outline-3">
|
||||
<h3 id="org4ef186f"><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
|
||||
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge73b15e" class="outline-3">
|
||||
<h3 id="orge73b15e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7fb1e97" class="outline-3">
|
||||
<h3 id="org7fb1e97"><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;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -703,8 +703,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge206af5" class="outline-2">
|
||||
<h2 id="orge206af5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6fc9520" class="outline-2">
|
||||
<h2 id="org6fc9520"><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
|
||||
@ -717,12 +717,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org022189d" class="outline-3">
|
||||
<h3 id="org022189d"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgc1bc99d" class="outline-3">
|
||||
<h3 id="orgc1bc99d"><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-orgbdf61cb" class="outline-4">
|
||||
<h4 id="orgbdf61cb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0b21390" class="outline-4">
|
||||
<h4 id="org0b21390"><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>
|
||||
@ -734,10 +734,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0948c2" class="outline-4">
|
||||
<h4 id="orgf0948c2"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4a32dc8" class="outline-4">
|
||||
<h4 id="org4a32dc8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org66766bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f8eb23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -815,8 +815,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7916977" class="outline-4">
|
||||
<h4 id="org7916977"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb752eb0" class="outline-4">
|
||||
<h4 id="orgb752eb0"><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>*/
|
||||
@ -835,12 +835,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f5ac57" class="outline-3">
|
||||
<h3 id="org0f5ac57"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orge054a56" class="outline-3">
|
||||
<h3 id="orge054a56"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgeb03dac" class="outline-4">
|
||||
<h4 id="orgeb03dac"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3f704ab" class="outline-4">
|
||||
<h4 id="org3f704ab"><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>
|
||||
@ -852,10 +852,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13afcec" class="outline-4">
|
||||
<h4 id="org13afcec"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2e3eb51" class="outline-4">
|
||||
<h4 id="org2e3eb51"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc5176c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3bd7c71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -934,8 +934,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fc6a42" class="outline-4">
|
||||
<h4 id="org9fc6a42"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgdd19a4c" class="outline-4">
|
||||
<h4 id="orgdd19a4c"><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>*/
|
||||
@ -955,8 +955,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24131cc" class="outline-3">
|
||||
<h3 id="org24131cc"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgc3a2243" class="outline-3">
|
||||
<h3 id="orgc3a2243"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -965,8 +965,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf52242" class="outline-4">
|
||||
<h4 id="orgdf52242"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgcf51d3d" class="outline-4">
|
||||
<h4 id="orgcf51d3d"><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_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>);
|
||||
@ -975,10 +975,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f63657" class="outline-4">
|
||||
<h4 id="org7f63657"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org53167aa" class="outline-4">
|
||||
<h4 id="org53167aa"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org3b3056f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga5df9bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org377152a" class="outline-4">
|
||||
<h4 id="org377152a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd606309" class="outline-4">
|
||||
<h4 id="orgd606309"><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">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1089,7 +1089,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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="#orgf89dc8e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org240d1b4">2. Precision</a></li>
|
||||
<li><a href="#org5454bd7">3. Range</a></li>
|
||||
<li><a href="#orge01c6bb">4. Helper functions</a></li>
|
||||
<li><a href="#org950f8cc">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3d7ac58">2. Precision</a></li>
|
||||
<li><a href="#orgb57b24b">3. Range</a></li>
|
||||
<li><a href="#orgcc5aab5">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf89dc8e" class="outline-2">
|
||||
<h2 id="orgf89dc8e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org950f8cc" class="outline-2">
|
||||
<h2 id="org950f8cc"><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="org56cc698" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb178782" 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-org240d1b4" class="outline-2">
|
||||
<h2 id="org240d1b4"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org3d7ac58" class="outline-2">
|
||||
<h2 id="org3d7ac58"><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-org5454bd7" class="outline-2">
|
||||
<h2 id="org5454bd7"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgb57b24b" class="outline-2">
|
||||
<h2 id="orgb57b24b"><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-orge01c6bb" class="outline-2">
|
||||
<h2 id="orge01c6bb"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgcc5aab5" class="outline-2">
|
||||
<h2 id="orgcc5aab5"><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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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="#orgb953cad">1. Context</a>
|
||||
<li><a href="#orgffe2583">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0b7400">1.1. Data structure</a></li>
|
||||
<li><a href="#orga27283f">1.2. Access functions</a>
|
||||
<li><a href="#orgdc54f7b">1.1. Data structure</a></li>
|
||||
<li><a href="#org4d95703">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge8bb6ea">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgfba48fc">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgf97bf72">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org744eb9c">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9332b59">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd648f7f">1.4. Test</a></li>
|
||||
<li><a href="#orgc746ecc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0f99dcf">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb953cad" class="outline-2">
|
||||
<h2 id="orgb953cad"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgffe2583" class="outline-2">
|
||||
<h2 id="orgffe2583"><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-orgd0b7400" class="outline-3">
|
||||
<h3 id="orgd0b7400"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdc54f7b" class="outline-3">
|
||||
<h3 id="orgdc54f7b"><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-orga27283f" class="outline-3">
|
||||
<h3 id="orga27283f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4d95703" class="outline-3">
|
||||
<h3 id="org4d95703"><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-orge8bb6ea" class="outline-4">
|
||||
<h4 id="orge8bb6ea"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgf97bf72" class="outline-4">
|
||||
<h4 id="orgf97bf72"><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-orgfba48fc" class="outline-4">
|
||||
<h4 id="orgfba48fc"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org744eb9c" class="outline-4">
|
||||
<h4 id="org744eb9c"><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-org9332b59" class="outline-3">
|
||||
<h3 id="org9332b59"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc746ecc" class="outline-3">
|
||||
<h3 id="orgc746ecc"><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
|
||||
@ -625,8 +625,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd648f7f" class="outline-3">
|
||||
<h3 id="orgd648f7f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org0f99dcf" class="outline-3">
|
||||
<h3 id="org0f99dcf"><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>*/
|
||||
@ -685,7 +685,7 @@ 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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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="#orgf8859b3">1. Headers</a></li>
|
||||
<li><a href="#org1967352">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgac637d4">1. Headers</a></li>
|
||||
<li><a href="#orgc07dcd0">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgb125d2b">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgccee769">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org67cd612">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge6a8998">2.1.2. C header</a></li>
|
||||
<li><a href="#org0d44719">2.1.3. C source</a></li>
|
||||
<li><a href="#org612269b">2.1.4. Performance</a></li>
|
||||
<li><a href="#org0ac09b2">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9e9d735">2.1.2. C header</a></li>
|
||||
<li><a href="#org7edd057">2.1.3. C source</a></li>
|
||||
<li><a href="#orgdf700fb">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc389868">3. Woodbury 2x2</a>
|
||||
<li><a href="#orge80d9a0">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org718ab4f">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org7cd8a5c">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga9b97b9">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf365753">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd720ca0">3.1.3. C source</a></li>
|
||||
<li><a href="#org2f60c76">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgcf3ab57">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org22eb805">3.1.2. C header</a></li>
|
||||
<li><a href="#org831f115">3.1.3. C source</a></li>
|
||||
<li><a href="#orgf89f04d">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6bd288f">4. Woodbury 3x3</a>
|
||||
<li><a href="#org2f75872">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orga890f72">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgf0a7bf1">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga0ca17e">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org874e76f">4.1.2. C header</a></li>
|
||||
<li><a href="#org7b3edc3">4.1.3. C source</a></li>
|
||||
<li><a href="#org437af86">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org5b22eff">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org54b0d6b">4.1.2. C header</a></li>
|
||||
<li><a href="#org8e30c30">4.1.3. C source</a></li>
|
||||
<li><a href="#org5c90c16">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d5581d">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org0130248">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgda7a7bf">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org25c8691">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb5f4eaa">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb5aa64e">5.1.2. C header</a></li>
|
||||
<li><a href="#orgeeb5129">5.1.3. C source</a></li>
|
||||
<li><a href="#org318a488">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgc2f8c67">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org764d1eb">5.1.2. C header</a></li>
|
||||
<li><a href="#org289a020">5.1.3. C source</a></li>
|
||||
<li><a href="#org6ed61cb">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga61ed45">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org2c44ac4">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge78e939">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgbb00dd7">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf570117">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf1a6734">6.1.2. C header</a></li>
|
||||
<li><a href="#org01fe842">6.1.3. C source</a></li>
|
||||
<li><a href="#org3fb13f2">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org90ba78c">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc74feb5">6.1.2. C header</a></li>
|
||||
<li><a href="#orgef55238">6.1.3. C source</a></li>
|
||||
<li><a href="#org07f6f31">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21a235c">7. Helper Functions</a>
|
||||
<li><a href="#orgf6e3522">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge421b3f">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org344dcc2">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1c7e405">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org100ddbe">7.1.2. C header</a></li>
|
||||
<li><a href="#orgcc68f07">7.1.3. C source</a></li>
|
||||
<li><a href="#org49503b9">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgc629c04">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orge9c9d0f">7.1.2. C header</a></li>
|
||||
<li><a href="#org21c821c">7.1.3. C source</a></li>
|
||||
<li><a href="#org1ff188c">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b64ca1">8. End of files</a></li>
|
||||
<li><a href="#org24bab75">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8859b3" class="outline-2">
|
||||
<h2 id="orgf8859b3"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgac637d4" class="outline-2">
|
||||
<h2 id="orgac637d4"><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-org1967352" class="outline-2">
|
||||
<h2 id="org1967352"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgc07dcd0" class="outline-2">
|
||||
<h2 id="orgc07dcd0"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb125d2b" class="outline-3">
|
||||
<h3 id="orgb125d2b"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgccee769" class="outline-3">
|
||||
<h3 id="orgccee769"><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="orged214e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ff16d8" 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-org67cd612" class="outline-4">
|
||||
<h4 id="org67cd612"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0ac09b2" class="outline-4">
|
||||
<h4 id="org0ac09b2"><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-orge6a8998" class="outline-4">
|
||||
<h4 id="orge6a8998"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9e9d735" class="outline-4">
|
||||
<h4 id="org9e9d735"><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-org0d44719" class="outline-4">
|
||||
<h4 id="org0d44719"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7edd057" class="outline-4">
|
||||
<h4 id="org7edd057"><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-org612269b" class="outline-4">
|
||||
<h4 id="org612269b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgdf700fb" class="outline-4">
|
||||
<h4 id="orgdf700fb"><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-orgc389868" class="outline-2">
|
||||
<h2 id="orgc389868"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orge80d9a0" class="outline-2">
|
||||
<h2 id="orge80d9a0"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org718ab4f" class="outline-3">
|
||||
<h3 id="org718ab4f"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org7cd8a5c" class="outline-3">
|
||||
<h3 id="org7cd8a5c"><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="orgc843ed8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org544d469" 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-orga9b97b9" class="outline-4">
|
||||
<h4 id="orga9b97b9"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcf3ab57" class="outline-4">
|
||||
<h4 id="orgcf3ab57"><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-orgf365753" class="outline-4">
|
||||
<h4 id="orgf365753"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org22eb805" class="outline-4">
|
||||
<h4 id="org22eb805"><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-orgd720ca0" class="outline-4">
|
||||
<h4 id="orgd720ca0"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org831f115" class="outline-4">
|
||||
<h4 id="org831f115"><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-org2f60c76" class="outline-4">
|
||||
<h4 id="org2f60c76"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf89f04d" class="outline-4">
|
||||
<h4 id="orgf89f04d"><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-org6bd288f" class="outline-2">
|
||||
<h2 id="org6bd288f"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org2f75872" class="outline-2">
|
||||
<h2 id="org2f75872"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga890f72" class="outline-3">
|
||||
<h3 id="orga890f72"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgf0a7bf1" class="outline-3">
|
||||
<h3 id="orgf0a7bf1"><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="orga5c38c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d6a643" 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-orga0ca17e" class="outline-4">
|
||||
<h4 id="orga0ca17e"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5b22eff" class="outline-4">
|
||||
<h4 id="org5b22eff"><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-org874e76f" class="outline-4">
|
||||
<h4 id="org874e76f"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org54b0d6b" class="outline-4">
|
||||
<h4 id="org54b0d6b"><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-org7b3edc3" class="outline-4">
|
||||
<h4 id="org7b3edc3"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8e30c30" class="outline-4">
|
||||
<h4 id="org8e30c30"><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-org437af86" class="outline-4">
|
||||
<h4 id="org437af86"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org5c90c16" class="outline-4">
|
||||
<h4 id="org5c90c16"><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-org8d5581d" class="outline-2">
|
||||
<h2 id="org8d5581d"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org0130248" class="outline-2">
|
||||
<h2 id="org0130248"><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-orgda7a7bf" class="outline-3">
|
||||
<h3 id="orgda7a7bf"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org25c8691" class="outline-3">
|
||||
<h3 id="org25c8691"><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="org523798c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org76a07f0" 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-orgb5f4eaa" class="outline-4">
|
||||
<h4 id="orgb5f4eaa"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc2f8c67" class="outline-4">
|
||||
<h4 id="orgc2f8c67"><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-orgb5aa64e" class="outline-4">
|
||||
<h4 id="orgb5aa64e"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org764d1eb" class="outline-4">
|
||||
<h4 id="org764d1eb"><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-orgeeb5129" class="outline-4">
|
||||
<h4 id="orgeeb5129"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org289a020" class="outline-4">
|
||||
<h4 id="org289a020"><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-org318a488" class="outline-4">
|
||||
<h4 id="org318a488"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org6ed61cb" class="outline-4">
|
||||
<h4 id="org6ed61cb"><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-orga61ed45" class="outline-2">
|
||||
<h2 id="orga61ed45"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org2c44ac4" class="outline-2">
|
||||
<h2 id="org2c44ac4"><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-orge78e939" class="outline-3">
|
||||
<h3 id="orge78e939"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgbb00dd7" class="outline-3">
|
||||
<h3 id="orgbb00dd7"><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="org161a474" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb2e801" 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-orgf570117" class="outline-4">
|
||||
<h4 id="orgf570117"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org90ba78c" class="outline-4">
|
||||
<h4 id="org90ba78c"><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-orgf1a6734" class="outline-4">
|
||||
<h4 id="orgf1a6734"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc74feb5" class="outline-4">
|
||||
<h4 id="orgc74feb5"><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-org01fe842" class="outline-4">
|
||||
<h4 id="org01fe842"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgef55238" class="outline-4">
|
||||
<h4 id="orgef55238"><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-org3fb13f2" class="outline-4">
|
||||
<h4 id="org3fb13f2"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org07f6f31" class="outline-4">
|
||||
<h4 id="org07f6f31"><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-org21a235c" class="outline-2">
|
||||
<h2 id="org21a235c"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgf6e3522" class="outline-2">
|
||||
<h2 id="orgf6e3522"><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-orge421b3f" class="outline-3">
|
||||
<h3 id="orge421b3f"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org344dcc2" class="outline-3">
|
||||
<h3 id="org344dcc2"><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="orgf04e540" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge944494" 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-org1c7e405" class="outline-4">
|
||||
<h4 id="org1c7e405"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc629c04" class="outline-4">
|
||||
<h4 id="orgc629c04"><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-org100ddbe" class="outline-4">
|
||||
<h4 id="org100ddbe"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge9c9d0f" class="outline-4">
|
||||
<h4 id="orge9c9d0f"><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-orgcc68f07" class="outline-4">
|
||||
<h4 id="orgcc68f07"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org21c821c" class="outline-4">
|
||||
<h4 id="org21c821c"><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-org49503b9" class="outline-4">
|
||||
<h4 id="org49503b9"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1ff188c" class="outline-4">
|
||||
<h4 id="org1ff188c"><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-org8b64ca1" class="outline-2">
|
||||
<h2 id="org8b64ca1"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org24bab75" class="outline-2">
|
||||
<h2 id="org24bab75"><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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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="#org3731487">1. CHBrClF</a>
|
||||
<li><a href="#org04f14e6">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org12a5b59">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb9ecd2a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org8b269c6">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org0ded77e">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgabeb5e5">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org74c6aec">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org70c6f57">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgb8f9cf6">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a30fc2">2. N2</a>
|
||||
<li><a href="#org0dd7fa4">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org3e05252">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org076c873">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org1cab888">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgb6e0872">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org468e346">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6a2ddbe">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3731487" class="outline-2">
|
||||
<h2 id="org3731487"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org04f14e6" class="outline-2">
|
||||
<h2 id="org04f14e6"><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-org12a5b59" class="outline-3">
|
||||
<h3 id="org12a5b59"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgabeb5e5" class="outline-3">
|
||||
<h3 id="orgabeb5e5"><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-orgb9ecd2a" class="outline-3">
|
||||
<h3 id="orgb9ecd2a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org74c6aec" class="outline-3">
|
||||
<h3 id="org74c6aec"><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-org8b269c6" class="outline-3">
|
||||
<h3 id="org8b269c6"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org70c6f57" class="outline-3">
|
||||
<h3 id="org70c6f57"><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-org0ded77e" class="outline-3">
|
||||
<h3 id="org0ded77e"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgb8f9cf6" class="outline-3">
|
||||
<h3 id="orgb8f9cf6"><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-org0a30fc2" class="outline-2">
|
||||
<h2 id="org0a30fc2"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org0dd7fa4" class="outline-2">
|
||||
<h2 id="org0dd7fa4"><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-org3e05252" class="outline-3">
|
||||
<h3 id="org3e05252"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb6e0872" class="outline-3">
|
||||
<h3 id="orgb6e0872"><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-org076c873" class="outline-3">
|
||||
<h3 id="org076c873"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org468e346" class="outline-3">
|
||||
<h3 id="org468e346"><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-org1cab888" class="outline-3">
|
||||
<h3 id="org1cab888"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org6a2ddbe" class="outline-3">
|
||||
<h3 id="org6a2ddbe"><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: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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="#orgaf35be8">1. Local functions</a>
|
||||
<li><a href="#org00a4ae3">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8f30af5">1.1. Open file</a></li>
|
||||
<li><a href="#org02a6792">1.2. Electron</a></li>
|
||||
<li><a href="#orgf95d1e3">1.3. Nucleus</a>
|
||||
<li><a href="#orgfb6e4c2">1.1. Open file</a></li>
|
||||
<li><a href="#org14b9e03">1.2. Electron</a></li>
|
||||
<li><a href="#orgd0aca6a">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org2084308">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgfc67a9e">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge025648">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org63fb9a4">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org7c67966">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbe30337">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9248815">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org2e9a844">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org48ba5fb">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org332c1cc">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb63a0fa">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org621dfc2">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org6a139f3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc090043">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org4f008dd">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgcde2cb3">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgd096102">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org2a2b9ca">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org8d5f744">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org012ee9c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org28b94f9">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org15a08cc">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org80f06c0">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3fcee01">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org0600eca">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org859d2ec">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org81c10d8">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orga607e18">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org7fe695e">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org5ea73ab">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org9c2cbf8">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb85e085">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org1bda895">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb9c0389">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org38070d9">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb4d3483">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org64cd1e8">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge687eba">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org33fa88f">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org89c1562">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgb700047">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org30f49f3">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05b2cbe">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgcb497bd">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d88ce0">2. Read everything</a></li>
|
||||
<li><a href="#org66170e5">3. Test</a>
|
||||
<li><a href="#orga06a00b">2. Read everything</a></li>
|
||||
<li><a href="#orgc818770">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org4b04e02">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org98255f5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orga9018f8">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7912940">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org1b5b5fb">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org3d2ea23">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org43304e5">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga8c9f36">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-orgaf35be8" class="outline-2">
|
||||
<h2 id="orgaf35be8"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org00a4ae3" class="outline-2">
|
||||
<h2 id="org00a4ae3"><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-org8f30af5" class="outline-3">
|
||||
<h3 id="org8f30af5"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgfb6e4c2" class="outline-3">
|
||||
<h3 id="orgfb6e4c2"><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
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02a6792" class="outline-3">
|
||||
<h3 id="org02a6792"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org14b9e03" class="outline-3">
|
||||
<h3 id="org14b9e03"><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.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf95d1e3" class="outline-3">
|
||||
<h3 id="orgf95d1e3"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgd0aca6a" class="outline-3">
|
||||
<h3 id="orgd0aca6a"><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.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2084308" class="outline-4">
|
||||
<h4 id="org2084308"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org63fb9a4" class="outline-4">
|
||||
<h4 id="org63fb9a4"><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;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc67a9e" class="outline-4">
|
||||
<h4 id="orgfc67a9e"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org7c67966" class="outline-4">
|
||||
<h4 id="org7c67966"><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">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge025648" class="outline-4">
|
||||
<h4 id="orge025648"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgbe30337" class="outline-4">
|
||||
<h4 id="orgbe30337"><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
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9248815" class="outline-3">
|
||||
<h3 id="org9248815"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org2e9a844" class="outline-3">
|
||||
<h3 id="org2e9a844"><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.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48ba5fb" class="outline-4">
|
||||
<h4 id="org48ba5fb"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org80f06c0" class="outline-4">
|
||||
<h4 id="org80f06c0"><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
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org332c1cc" class="outline-4">
|
||||
<h4 id="org332c1cc"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3fcee01" class="outline-4">
|
||||
<h4 id="org3fcee01"><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;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb63a0fa" class="outline-4">
|
||||
<h4 id="orgb63a0fa"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org0600eca" class="outline-4">
|
||||
<h4 id="org0600eca"><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;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org621dfc2" class="outline-4">
|
||||
<h4 id="org621dfc2"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org859d2ec" class="outline-4">
|
||||
<h4 id="org859d2ec"><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;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a139f3" class="outline-4">
|
||||
<h4 id="org6a139f3"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org81c10d8" class="outline-4">
|
||||
<h4 id="org81c10d8"><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">{
|
||||
@ -839,8 +839,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc090043" class="outline-4">
|
||||
<h4 id="orgc090043"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orga607e18" class="outline-4">
|
||||
<h4 id="orga607e18"><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">{
|
||||
@ -925,8 +925,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f008dd" class="outline-4">
|
||||
<h4 id="org4f008dd"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org7fe695e" class="outline-4">
|
||||
<h4 id="org7fe695e"><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">{
|
||||
@ -971,8 +971,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcde2cb3" class="outline-4">
|
||||
<h4 id="orgcde2cb3"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org5ea73ab" class="outline-4">
|
||||
<h4 id="org5ea73ab"><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">{
|
||||
@ -1056,8 +1056,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd096102" class="outline-4">
|
||||
<h4 id="orgd096102"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org9c2cbf8" class="outline-4">
|
||||
<h4 id="org9c2cbf8"><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">{
|
||||
@ -1137,8 +1137,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a2b9ca" class="outline-4">
|
||||
<h4 id="org2a2b9ca"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgb85e085" class="outline-4">
|
||||
<h4 id="orgb85e085"><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">{
|
||||
@ -1183,8 +1183,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d5f744" class="outline-4">
|
||||
<h4 id="org8d5f744"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org1bda895" class="outline-4">
|
||||
<h4 id="org1bda895"><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">{
|
||||
@ -1229,8 +1229,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org012ee9c" class="outline-4">
|
||||
<h4 id="org012ee9c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgb9c0389" class="outline-4">
|
||||
<h4 id="orgb9c0389"><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">{
|
||||
@ -1275,8 +1275,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28b94f9" class="outline-4">
|
||||
<h4 id="org28b94f9"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org38070d9" class="outline-4">
|
||||
<h4 id="org38070d9"><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">{
|
||||
@ -1321,8 +1321,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15a08cc" class="outline-4">
|
||||
<h4 id="org15a08cc"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgb4d3483" class="outline-4">
|
||||
<h4 id="orgb4d3483"><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">{
|
||||
@ -1377,8 +1377,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org64cd1e8" class="outline-3">
|
||||
<h3 id="org64cd1e8"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge687eba" class="outline-3">
|
||||
<h3 id="orge687eba"><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.
|
||||
@ -1404,8 +1404,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33fa88f" class="outline-4">
|
||||
<h4 id="org33fa88f"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgb700047" class="outline-4">
|
||||
<h4 id="orgb700047"><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;
|
||||
@ -1428,8 +1428,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89c1562" class="outline-4">
|
||||
<h4 id="org89c1562"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org30f49f3" class="outline-4">
|
||||
<h4 id="org30f49f3"><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">{
|
||||
@ -1478,12 +1478,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05b2cbe" class="outline-3">
|
||||
<h3 id="org05b2cbe"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgcb497bd" class="outline-3">
|
||||
<h3 id="orgcb497bd"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9d88ce0" class="outline-2">
|
||||
<h2 id="org9d88ce0"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orga06a00b" class="outline-2">
|
||||
<h2 id="orga06a00b"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66170e5" class="outline-2">
|
||||
<h2 id="org66170e5"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgc818770" class="outline-2">
|
||||
<h2 id="orgc818770"><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
|
||||
@ -1605,8 +1605,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b04e02" class="outline-4">
|
||||
<h4 id="org4b04e02"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org1b5b5fb" class="outline-4">
|
||||
<h4 id="org1b5b5fb"><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>);
|
||||
@ -1624,8 +1624,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98255f5" class="outline-4">
|
||||
<h4 id="org98255f5"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org3d2ea23" class="outline-4">
|
||||
<h4 id="org3d2ea23"><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>);
|
||||
@ -1665,8 +1665,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9018f8" class="outline-4">
|
||||
<h4 id="orga9018f8"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org43304e5" class="outline-4">
|
||||
<h4 id="org43304e5"><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>);
|
||||
@ -1774,8 +1774,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7912940" class="outline-4">
|
||||
<h4 id="org7912940"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orga8c9f36" class="outline-4">
|
||||
<h4 id="orga8c9f36"><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>);
|
||||
@ -1805,7 +1805,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</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>
|
||||
<!-- 2022-02-18 Fri 00:57 -->
|
||||
<!-- 2022-02-19 Sat 18:26 -->
|
||||
<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="#org0e334de">1. Verificarlo probes</a>
|
||||
<li><a href="#org4a3f086">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org28836c0">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8cdbd66">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org544a504">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgda32484">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org6eb2271">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb585165">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org83de964">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org801d147">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdbdaaca">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgdae950d">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="#org7f8f303">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org3f25a49">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e334de" class="outline-2">
|
||||
<h2 id="org0e334de"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org4a3f086" class="outline-2">
|
||||
<h2 id="org4a3f086"><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-org28836c0" class="outline-3">
|
||||
<h3 id="org28836c0"><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-orgb585165" class="outline-3">
|
||||
<h3 id="orgb585165"><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: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cdbd66" class="outline-3">
|
||||
<h3 id="org8cdbd66"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org83de964" class="outline-3">
|
||||
<h3 id="org83de964"><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>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org544a504" class="outline-3">
|
||||
<h3 id="org544a504"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org801d147" class="outline-3">
|
||||
<h3 id="org801d147"><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>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda32484" class="outline-3">
|
||||
<h3 id="orgda32484"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgdbdaaca" class="outline-3">
|
||||
<h3 id="orgdbdaaca"><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>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eb2271" class="outline-3">
|
||||
<h3 id="org6eb2271"><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-orgdae950d" class="outline-3">
|
||||
<h3 id="orgdae950d"><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: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f8f303" class="outline-2">
|
||||
<h2 id="org7f8f303"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org3f25a49" class="outline-2">
|
||||
<h2 id="org3f25a49"><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>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-18 Fri 00:57</p>
|
||||
<p class="date">Created: 2022-02-19 Sat 18:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user