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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-01-31 Mon 15:48 -->
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<!-- 2022-02-01 Tue 13:22 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -361,7 +361,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-01-31 Mon 15:48</p>
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||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
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||||
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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||||
<!-- 2022-01-31 Mon 15:48 -->
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||||
<!-- 2022-02-01 Tue 13:22 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
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||||
<title>Introduction</title>
|
||||
@ -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="#org44a139e">1. Installing QMCkl</a>
|
||||
<li><a href="#org70d9336">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5e41b6">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org335f634">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org5801ece">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orge675fa7">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="#org51c9b2d">2. Using QMCkl</a></li>
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||||
<li><a href="#org4ab3ffe">3. Developing in QMCkl</a>
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||||
<li><a href="#orgb7ad6ba">2. Using QMCkl</a></li>
|
||||
<li><a href="#orga12eba0">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org1940754">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgf6a562f">3.2. Source code editing</a></li>
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||||
<li><a href="#org5921d5b">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgec7d80d">3.4. Coding rules</a></li>
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<li><a href="#org47452a4">3.5. Design of the library</a></li>
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<li><a href="#org3b463cf">3.6. Naming conventions</a></li>
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<li><a href="#org3b8bb7c">3.7. Application programming interface</a></li>
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<li><a href="#org2aed59a">3.8. Global state</a></li>
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||||
<li><a href="#orgc58aa6c">3.9. Headers</a></li>
|
||||
<li><a href="#orgb72a3fb">3.10. Low-level functions</a></li>
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||||
<li><a href="#org3caf1c3">3.11. High-level functions</a></li>
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||||
<li><a href="#org7a4f330">3.12. Numerical precision</a></li>
|
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<li><a href="#org8eb62dd">3.13. Algorithms</a></li>
|
||||
<li><a href="#org9902cf6">3.1. Literate programming</a></li>
|
||||
<li><a href="#org0a067b9">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgfd349fb">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org7c5690f">3.4. Coding rules</a></li>
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||||
<li><a href="#orgc72d251">3.5. Design of the library</a></li>
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||||
<li><a href="#org34ecf61">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org1f41fbf">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgba9a3f6">3.8. Global state</a></li>
|
||||
<li><a href="#org4aafdf3">3.9. Headers</a></li>
|
||||
<li><a href="#org92f59a7">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgc5108ad">3.11. High-level functions</a></li>
|
||||
<li><a href="#org4083dbf">3.12. Numerical precision</a></li>
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<li><a href="#org8d6145a">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-org44a139e" class="outline-2">
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||||
<h2 id="org44a139e"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org70d9336" class="outline-2">
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||||
<h2 id="org70d9336"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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||||
</div>
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||||
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||||
<div id="outline-container-orgf5e41b6" class="outline-3">
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||||
<h3 id="orgf5e41b6"><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-org5801ece" class="outline-3">
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||||
<h3 id="org5801ece"><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-org335f634" class="outline-3">
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<h3 id="org335f634"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-orge675fa7" class="outline-3">
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||||
<h3 id="orge675fa7"><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-org51c9b2d" class="outline-2">
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<h2 id="org51c9b2d"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgb7ad6ba" class="outline-2">
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<h2 id="orgb7ad6ba"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
<div id="outline-container-org4ab3ffe" class="outline-2">
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<h2 id="org4ab3ffe"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orga12eba0" class="outline-2">
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<h2 id="orga12eba0"><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-org1940754" class="outline-3">
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<h3 id="org1940754"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org9902cf6" class="outline-3">
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<h3 id="org9902cf6"><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-orgf6a562f" class="outline-3">
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<h3 id="orgf6a562f"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org0a067b9" class="outline-3">
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||||
<h3 id="org0a067b9"><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-org5921d5b" class="outline-3">
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||||
<h3 id="org5921d5b"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgfd349fb" class="outline-3">
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<h3 id="orgfd349fb"><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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<div id="outline-container-orgec7d80d" class="outline-3">
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<h3 id="orgec7d80d"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org7c5690f" class="outline-3">
|
||||
<h3 id="org7c5690f"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -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-org47452a4" class="outline-3">
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||||
<h3 id="org47452a4"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgc72d251" class="outline-3">
|
||||
<h3 id="orgc72d251"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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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-org3b463cf" class="outline-3">
|
||||
<h3 id="org3b463cf"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org34ecf61" class="outline-3">
|
||||
<h3 id="org34ecf61"><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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||||
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||||
<div id="outline-container-org3b8bb7c" class="outline-3">
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||||
<h3 id="org3b8bb7c"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org1f41fbf" class="outline-3">
|
||||
<h3 id="org1f41fbf"><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-org2aed59a" class="outline-3">
|
||||
<h3 id="org2aed59a"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgba9a3f6" class="outline-3">
|
||||
<h3 id="orgba9a3f6"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgc35c67e">=context=</a> contains the global
|
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<code>qmckl_context_create</code> function. The <a id="orge25d67f">=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-orgc58aa6c" class="outline-3">
|
||||
<h3 id="orgc58aa6c"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org4aafdf3" class="outline-3">
|
||||
<h3 id="org4aafdf3"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -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-orgb72a3fb" class="outline-3">
|
||||
<h3 id="orgb72a3fb"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org92f59a7" class="outline-3">
|
||||
<h3 id="org92f59a7"><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="#orgc35c67e"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orge25d67f"><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-org3caf1c3" class="outline-3">
|
||||
<h3 id="org3caf1c3"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgc5108ad" class="outline-3">
|
||||
<h3 id="orgc5108ad"><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-org7a4f330" class="outline-3">
|
||||
<h3 id="org7a4f330"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org4083dbf" class="outline-3">
|
||||
<h3 id="org4083dbf"><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="#orgc35c67e"><code>context</code></a> variable.
|
||||
specified in the <a href="#orge25d67f"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eb62dd" class="outline-3">
|
||||
<h3 id="org8eb62dd"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org8d6145a" class="outline-3">
|
||||
<h3 id="org8d6145a"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_ao.html
150
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>
|
||||
<!-- 2022-01-31 Mon 15:49 -->
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,53 +333,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9703eb8">1. Introduction</a></li>
|
||||
<li><a href="#org46017d6">2. Context</a>
|
||||
<li><a href="#org351f339">1. Introduction</a></li>
|
||||
<li><a href="#org4191652">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9ebfb64">2.1. Constant data</a>
|
||||
<li><a href="#orge883623">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orge4c4ff8">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org188e63a">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0221394">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orge36fd9c">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgfe11b11">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc0b0941">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9182973">2.1.2. Access functions</a>
|
||||
<li><a href="#orgf5e5c91">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org843489c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgf08c722">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd050777">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org12b6f4b">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ea7d1d">2.2. Computed data</a>
|
||||
<li><a href="#orge7680e3">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf04ce5">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgbccf411">2.2.2. Access functions</a></li>
|
||||
<li><a href="#org0fe7a73">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd6869b7">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge99b290">3. Radial part</a>
|
||||
<li><a href="#org83d5fdf">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd6781b">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb55ef6f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgdd3ac74">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgf2c5053">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgaa83acb">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orga071496">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05c2435">4. Polynomial part</a>
|
||||
<li><a href="#org161a495">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org69fdf79">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org8c5ecdb">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org90d27b3">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org60b01e2">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5fb60f7">5. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orge8fbaaf">5. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9703eb8" class="outline-2">
|
||||
<h2 id="org9703eb8"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org351f339" class="outline-2">
|
||||
<h2 id="org351f339"><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
|
||||
@ -432,19 +432,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46017d6" class="outline-2">
|
||||
<h2 id="org46017d6"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org4191652" class="outline-2">
|
||||
<h2 id="org4191652"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9ebfb64" class="outline-3">
|
||||
<h3 id="org9ebfb64"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orge883623" class="outline-3">
|
||||
<h3 id="orge883623"><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="org1063dc8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd94284b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -618,7 +618,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgede3371"><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="org522f838"><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>,
|
||||
@ -655,7 +655,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9568e44"><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="org9abec74"><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>);
|
||||
|
||||
@ -693,17 +693,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4c4ff8" class="outline-4">
|
||||
<h4 id="orge4c4ff8"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org188e63a" class="outline-4">
|
||||
<h4 id="org188e63a"><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="#org46017d6">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4191652">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0221394" class="outline-5">
|
||||
<h5 id="org0221394"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgfe11b11" class="outline-5">
|
||||
<h5 id="orgfe11b11"><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
|
||||
@ -827,8 +827,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge36fd9c" class="outline-5">
|
||||
<h5 id="orge36fd9c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc0b0941" class="outline-5">
|
||||
<h5 id="orgc0b0941"><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>
|
||||
@ -1011,17 +1011,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9182973" class="outline-4">
|
||||
<h4 id="org9182973"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgf5e5c91" class="outline-4">
|
||||
<h4 id="orgf5e5c91"><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="#org46017d6">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4191652">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org843489c" class="outline-5">
|
||||
<h5 id="org843489c"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd050777" class="outline-5">
|
||||
<h5 id="orgd050777"><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>
|
||||
@ -1143,8 +1143,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf08c722" class="outline-5">
|
||||
<h5 id="orgf08c722"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org12b6f4b" class="outline-5">
|
||||
<h5 id="org12b6f4b"><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>
|
||||
@ -1328,8 +1328,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ea7d1d" class="outline-3">
|
||||
<h3 id="org5ea7d1d"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orge7680e3" class="outline-3">
|
||||
<h3 id="orge7680e3"><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:
|
||||
@ -1393,8 +1393,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgaf04ce5" class="outline-4">
|
||||
<h4 id="orgaf04ce5"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org0fe7a73" class="outline-4">
|
||||
<h4 id="org0fe7a73"><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
|
||||
@ -1408,8 +1408,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbccf411" class="outline-4">
|
||||
<h4 id="orgbccf411"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgd6869b7" class="outline-4">
|
||||
<h4 id="orgd6869b7"><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>
|
||||
@ -1422,7 +1422,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgb55ef6f">3.2</a>.
|
||||
See section <a href="#orgaa83acb">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1435,7 +1435,7 @@ See section <a href="#orgb55ef6f">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgdd3ac74">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orga071496">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1449,19 +1449,19 @@ evaluated at the current coordinates. See section <a href="#orgdd3ac74">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="#org5fb60f7">5</a>.
|
||||
See section <a href="#orge8fbaaf">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge99b290" class="outline-2">
|
||||
<h2 id="orge99b290"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org83d5fdf" class="outline-2">
|
||||
<h2 id="org83d5fdf"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgfd6781b" class="outline-3">
|
||||
<h3 id="orgfd6781b"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgf2c5053" class="outline-3">
|
||||
<h3 id="orgf2c5053"><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
|
||||
@ -1632,10 +1632,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb55ef6f" class="outline-3">
|
||||
<h3 id="orgb55ef6f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgaa83acb" class="outline-3">
|
||||
<h3 id="orgaa83acb"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orga838ded" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org44bd049" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1794,10 +1794,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd3ac74" class="outline-3">
|
||||
<h3 id="orgdd3ac74"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orga071496" class="outline-3">
|
||||
<h3 id="orga071496"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgb686439" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc12d3a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2036,8 +2036,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05c2435" class="outline-2">
|
||||
<h2 id="org05c2435"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org161a495" class="outline-2">
|
||||
<h2 id="org161a495"><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
|
||||
@ -2057,8 +2057,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69fdf79" class="outline-3">
|
||||
<h3 id="org69fdf79"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org90d27b3" class="outline-3">
|
||||
<h3 id="org90d27b3"><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>
|
||||
@ -2070,7 +2070,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgac1f08e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org24fe5c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2208,8 +2208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c5ecdb" class="outline-3">
|
||||
<h3 id="org8c5ecdb"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org60b01e2" class="outline-3">
|
||||
<h3 id="org60b01e2"><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 \(\mathbf{R}_i\)
|
||||
@ -2254,7 +2254,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org868fac6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ce41a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2514,10 +2514,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fb60f7" class="outline-2">
|
||||
<h2 id="org5fb60f7"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orge8fbaaf" class="outline-2">
|
||||
<h2 id="orge8fbaaf"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<table id="org82214da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org111ec5b" 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>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-31 Mon 15:49</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</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>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -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="#orgbe5def2">1. Data types</a>
|
||||
<li><a href="#org3baf304">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org171902a">1.1. Vector</a></li>
|
||||
<li><a href="#org8baf4f2">1.2. Matrix</a></li>
|
||||
<li><a href="#org65d02d5">1.3. Tensor</a></li>
|
||||
<li><a href="#org31c1ad4">1.4. Reshaping</a>
|
||||
<li><a href="#org28c3a7e">1.1. Vector</a></li>
|
||||
<li><a href="#org9951944">1.2. Matrix</a></li>
|
||||
<li><a href="#org1db35b1">1.3. Tensor</a></li>
|
||||
<li><a href="#org9d05fd8">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org8770b2e">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org3e521da">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org9ec9792">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgb5b520d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org58f1b85">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgbbd61eb">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org689f1ab">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgd74bf0f">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb7c4fcd">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org33394ff">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga740a0a">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9c44224">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ac87de">1.5. Access macros</a></li>
|
||||
<li><a href="#org62b3d77">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org7532012">1.7. Tests</a></li>
|
||||
<li><a href="#orgde212a1">1.5. Access macros</a></li>
|
||||
<li><a href="#org3a9723e">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgcd22438">1.7. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb40af4b">2. Matrix operations</a>
|
||||
<li><a href="#orge28a062">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org75534a1">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org1e3eeeb">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org57f3bc7">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org7e9de39">2.4. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgba1c24d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7e6491b">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org534a811">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb0a196a">2.4. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org28a5de0">2.4.1. Test</a></li>
|
||||
<li><a href="#org8d3ec62">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-orgbe5def2" class="outline-2">
|
||||
<h2 id="orgbe5def2"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org3baf304" class="outline-2">
|
||||
<h2 id="org3baf304"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org171902a" class="outline-3">
|
||||
<h3 id="org171902a"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org28c3a7e" class="outline-3">
|
||||
<h3 id="org28c3a7e"><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-org8baf4f2" class="outline-3">
|
||||
<h3 id="org8baf4f2"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org9951944" class="outline-3">
|
||||
<h3 id="org9951944"><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-org65d02d5" class="outline-3">
|
||||
<h3 id="org65d02d5"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org1db35b1" class="outline-3">
|
||||
<h3 id="org1db35b1"><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-org31c1ad4" class="outline-3">
|
||||
<h3 id="org31c1ad4"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org9d05fd8" class="outline-3">
|
||||
<h3 id="org9d05fd8"><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-org8770b2e" class="outline-4">
|
||||
<h4 id="org8770b2e"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org689f1ab" class="outline-4">
|
||||
<h4 id="org689f1ab"><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-org3e521da" class="outline-4">
|
||||
<h4 id="org3e521da"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgd74bf0f" class="outline-4">
|
||||
<h4 id="orgd74bf0f"><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-org9ec9792" class="outline-4">
|
||||
<h4 id="org9ec9792"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgb7c4fcd" class="outline-4">
|
||||
<h4 id="orgb7c4fcd"><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-orgb5b520d" class="outline-4">
|
||||
<h4 id="orgb5b520d"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org33394ff" class="outline-4">
|
||||
<h4 id="org33394ff"><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-org58f1b85" class="outline-4">
|
||||
<h4 id="org58f1b85"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga740a0a" class="outline-4">
|
||||
<h4 id="orga740a0a"><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-orgbbd61eb" class="outline-4">
|
||||
<h4 id="orgbbd61eb"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org9c44224" class="outline-4">
|
||||
<h4 id="org9c44224"><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-org9ac87de" class="outline-3">
|
||||
<h3 id="org9ac87de"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgde212a1" class="outline-3">
|
||||
<h3 id="orgde212a1"><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-org62b3d77" class="outline-3">
|
||||
<h3 id="org62b3d77"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org3a9723e" class="outline-3">
|
||||
<h3 id="org3a9723e"><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-org7532012" class="outline-3">
|
||||
<h3 id="org7532012"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div id="outline-container-orgcd22438" class="outline-3">
|
||||
<h3 id="orgcd22438"><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-orgb40af4b" class="outline-2">
|
||||
<h2 id="orgb40af4b"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orge28a062" class="outline-2">
|
||||
<h2 id="orge28a062"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org75534a1" class="outline-3">
|
||||
<h3 id="org75534a1"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgba1c24d" class="outline-3">
|
||||
<h3 id="orgba1c24d"><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="org16d4f1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfdb6d74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e3eeeb" class="outline-3">
|
||||
<h3 id="org1e3eeeb"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org7e6491b" class="outline-3">
|
||||
<h3 id="org7e6491b"><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="orgac5f649" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f56d12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57f3bc7" class="outline-3">
|
||||
<h3 id="org57f3bc7"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org534a811" class="outline-3">
|
||||
<h3 id="org534a811"><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="org43d3165" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga7ab083" 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-org7e9de39" class="outline-3">
|
||||
<h3 id="org7e9de39"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgb0a196a" class="outline-3">
|
||||
<h3 id="orgb0a196a"><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-org28a5de0" class="outline-4">
|
||||
<h4 id="org28a5de0"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div id="outline-container-org8d3ec62" class="outline-4">
|
||||
<h4 id="org8d3ec62"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -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="#orgb26554a">1. Context handling</a>
|
||||
<li><a href="#orgd3b785e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org0806b73">1.1. Data structure</a></li>
|
||||
<li><a href="#org1aa2471">1.2. Creation</a></li>
|
||||
<li><a href="#org7bbbd0b">1.3. Locking</a></li>
|
||||
<li><a href="#org4094555">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf7861ef">1.5. Destroy</a></li>
|
||||
<li><a href="#org6bfd743">1.1. Data structure</a></li>
|
||||
<li><a href="#org8537cf4">1.2. Creation</a></li>
|
||||
<li><a href="#orgbad10e5">1.3. Locking</a></li>
|
||||
<li><a href="#org53f3f89">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org9f643ee">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb26554a" class="outline-2">
|
||||
<h2 id="orgb26554a"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgd3b785e" class="outline-2">
|
||||
<h2 id="orgd3b785e"><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="org6307fa1"><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="orgcbb6947"><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-org0806b73" class="outline-3">
|
||||
<h3 id="org0806b73"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6bfd743" class="outline-3">
|
||||
<h3 id="org6bfd743"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org1aa2471">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgf7861ef">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org4094555">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org8537cf4">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org9f643ee">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org53f3f89">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1aa2471" class="outline-3">
|
||||
<h3 id="org1aa2471"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org8537cf4" class="outline-3">
|
||||
<h3 id="org8537cf4"><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.
|
||||
@ -511,8 +511,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7bbbd0b" class="outline-3">
|
||||
<h3 id="org7bbbd0b"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgbad10e5" class="outline-3">
|
||||
<h3 id="orgbad10e5"><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
|
||||
@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4094555" class="outline-3">
|
||||
<h3 id="org4094555"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org53f3f89" class="outline-3">
|
||||
<h3 id="org53f3f89"><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
|
||||
@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf7861ef" class="outline-3">
|
||||
<h3 id="orgf7861ef"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org9f643ee" class="outline-3">
|
||||
<h3 id="org9f643ee"><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.
|
||||
@ -661,7 +661,7 @@ 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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -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="#org6cd38a8">1. Context</a>
|
||||
<li><a href="#org2365fc7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0eef133">1.1. Data structure</a></li>
|
||||
<li><a href="#org1cb96b5">1.2. Access functions</a></li>
|
||||
<li><a href="#org2e8cf30">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgaa1e632">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org086a7e3">1.5. Test</a></li>
|
||||
<li><a href="#org36434eb">1.1. Data structure</a></li>
|
||||
<li><a href="#org087fff9">1.2. Access functions</a></li>
|
||||
<li><a href="#org34a0b1d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgdaf4cf7">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org5a3cf23">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3a54b4">2. Computation</a>
|
||||
<li><a href="#orgf1ef955">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf64c544">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgc11b981">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org4dc960c">2.1.1. Get</a></li>
|
||||
<li><a href="#org83be1b5">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3e392b0">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org01febb6">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5af8629">2.1.5. Test</a></li>
|
||||
<li><a href="#orgad6ab2d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfb84576">2.1.2. Provide</a></li>
|
||||
<li><a href="#org68bdb04">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgcc21c41">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org775f154">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org694e879">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org2128db0">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3b2728c">2.2.1. Get</a></li>
|
||||
<li><a href="#org53c2baf">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgcf1d5ba">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org665e5d1">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org0bae5ca">2.2.1. Get</a></li>
|
||||
<li><a href="#org0d3a1e5">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga7e03a9">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org7900738">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-org6cd38a8" class="outline-2">
|
||||
<h2 id="org6cd38a8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2365fc7" class="outline-2">
|
||||
<h2 id="org2365fc7"><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-org0eef133" class="outline-3">
|
||||
<h3 id="org0eef133"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org36434eb" class="outline-3">
|
||||
<h3 id="org36434eb"><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-org1cb96b5" class="outline-3">
|
||||
<h3 id="org1cb96b5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org087fff9" class="outline-3">
|
||||
<h3 id="org087fff9"><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-org2e8cf30" class="outline-3">
|
||||
<h3 id="org2e8cf30"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org34a0b1d" class="outline-3">
|
||||
<h3 id="org34a0b1d"><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-orgaa1e632" class="outline-3">
|
||||
<h3 id="orgaa1e632"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgdaf4cf7" class="outline-3">
|
||||
<h3 id="orgdaf4cf7"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org086a7e3" class="outline-3">
|
||||
<h3 id="org086a7e3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org5a3cf23" class="outline-3">
|
||||
<h3 id="org5a3cf23"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf3a54b4" class="outline-2">
|
||||
<h2 id="orgf3a54b4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf1ef955" class="outline-2">
|
||||
<h2 id="orgf1ef955"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf64c544" class="outline-3">
|
||||
<h3 id="orgf64c544"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgc11b981" class="outline-3">
|
||||
<h3 id="orgc11b981"><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-org4dc960c" class="outline-4">
|
||||
<h4 id="org4dc960c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgad6ab2d" class="outline-4">
|
||||
<h4 id="orgad6ab2d"><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-org83be1b5" class="outline-4">
|
||||
<h4 id="org83be1b5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfb84576" class="outline-4">
|
||||
<h4 id="orgfb84576"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e392b0" class="outline-4">
|
||||
<h4 id="org3e392b0"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org68bdb04" class="outline-4">
|
||||
<h4 id="org68bdb04"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org74fbd7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org514f8b2" 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-org01febb6" class="outline-4">
|
||||
<h4 id="org01febb6"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgcc21c41" class="outline-4">
|
||||
<h4 id="orgcc21c41"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org999caca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a6ddd3" 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-org5af8629" class="outline-4">
|
||||
<h4 id="org5af8629"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org775f154" class="outline-4">
|
||||
<h4 id="org775f154"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org694e879" class="outline-3">
|
||||
<h3 id="org694e879"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org2128db0" class="outline-3">
|
||||
<h3 id="org2128db0"><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-org3b2728c" class="outline-4">
|
||||
<h4 id="org3b2728c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0bae5ca" class="outline-4">
|
||||
<h4 id="org0bae5ca"><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-org53c2baf" class="outline-4">
|
||||
<h4 id="org53c2baf"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0d3a1e5" class="outline-4">
|
||||
<h4 id="org0d3a1e5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf1d5ba" class="outline-4">
|
||||
<h4 id="orgcf1d5ba"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga7e03a9" class="outline-4">
|
||||
<h4 id="orga7e03a9"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org693cbfb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org787dd52" 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-org665e5d1" class="outline-4">
|
||||
<h4 id="org665e5d1"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org7900738" class="outline-4">
|
||||
<h4 id="org7900738"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org5bdf9fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e88b9f" 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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:49 -->
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<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="#org8710071">1. Squared distance</a>
|
||||
<li><a href="#org808e063">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga9485f9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgeeb8510">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org73c1547">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgdce7ba6">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org737aba3">2. Distance</a>
|
||||
<li><a href="#orgef73fb5">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgd01d4e4">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org4e11f36">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org83a103e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1cfa603">2.1.2. C header</a></li>
|
||||
<li><a href="#orgc2a6902">2.1.3. Source</a></li>
|
||||
<li><a href="#orgab88620">2.1.4. Performance</a></li>
|
||||
<li><a href="#org57ba108">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd0f508b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfbdd4a1">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb40ea97">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga39be39">3. Rescaled Distance</a>
|
||||
<li><a href="#orgf6721e8">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org52a9df6">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org5b59960">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org71894f5">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga84de65">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf3cd4fc">3.1.3. Source</a></li>
|
||||
<li><a href="#orgfff1c83">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgf4dd5f4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org87eaac0">3.1.2. C header</a></li>
|
||||
<li><a href="#org2bc9b1e">3.1.3. Source</a></li>
|
||||
<li><a href="#org0b5e6cb">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e29a3d">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org249be68">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org5efbe15">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org2e528ef">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8710071" class="outline-2">
|
||||
<h2 id="org8710071"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org808e063" class="outline-2">
|
||||
<h2 id="org808e063"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga9485f9" class="outline-3">
|
||||
<h3 id="orga9485f9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgeeb8510" class="outline-3">
|
||||
<h3 id="orgeeb8510"><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="orgcd3de6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe15862" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73c1547" class="outline-4">
|
||||
<h4 id="org73c1547"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgdce7ba6" class="outline-4">
|
||||
<h4 id="orgdce7ba6"><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-org737aba3" class="outline-2">
|
||||
<h2 id="org737aba3"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgef73fb5" class="outline-2">
|
||||
<h2 id="orgef73fb5"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd01d4e4" class="outline-3">
|
||||
<h3 id="orgd01d4e4"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org4e11f36" class="outline-3">
|
||||
<h3 id="org4e11f36"><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="org7d76105" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf27f7cc" 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-org83a103e" class="outline-4">
|
||||
<h4 id="org83a103e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org57ba108" class="outline-4">
|
||||
<h4 id="org57ba108"><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-org1cfa603" class="outline-4">
|
||||
<h4 id="org1cfa603"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd0f508b" class="outline-4">
|
||||
<h4 id="orgd0f508b"><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-orgc2a6902" class="outline-4">
|
||||
<h4 id="orgc2a6902"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgfbdd4a1" class="outline-4">
|
||||
<h4 id="orgfbdd4a1"><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-orgab88620" class="outline-4">
|
||||
<h4 id="orgab88620"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb40ea97" class="outline-4">
|
||||
<h4 id="orgb40ea97"><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-orga39be39" class="outline-2">
|
||||
<h2 id="orga39be39"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgf6721e8" class="outline-2">
|
||||
<h2 id="orgf6721e8"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org52a9df6" class="outline-3">
|
||||
<h3 id="org52a9df6"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org5b59960" class="outline-3">
|
||||
<h3 id="org5b59960"><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="org5107311" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeacc870" 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-org71894f5" class="outline-4">
|
||||
<h4 id="org71894f5"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf4dd5f4" class="outline-4">
|
||||
<h4 id="orgf4dd5f4"><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-orga84de65" class="outline-4">
|
||||
<h4 id="orga84de65"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org87eaac0" class="outline-4">
|
||||
<h4 id="org87eaac0"><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-orgf3cd4fc" class="outline-4">
|
||||
<h4 id="orgf3cd4fc"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2bc9b1e" class="outline-4">
|
||||
<h4 id="org2bc9b1e"><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-orgfff1c83" class="outline-4">
|
||||
<h4 id="orgfff1c83"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0b5e6cb" class="outline-4">
|
||||
<h4 id="org0b5e6cb"><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-org9e29a3d" class="outline-2">
|
||||
<h2 id="org9e29a3d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org249be68" class="outline-2">
|
||||
<h2 id="org249be68"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org5efbe15" class="outline-3">
|
||||
<h3 id="org5efbe15"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org2e528ef" class="outline-3">
|
||||
<h3 id="org2e528ef"><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="orgbd67a10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45a52fc" 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: 2022-01-31 Mon 15:49</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<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="#org8f71798">1. Context</a>
|
||||
<li><a href="#orgec17297">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga5df7e2">1.1. Data structure</a></li>
|
||||
<li><a href="#orge87a62c">1.2. Access functions</a>
|
||||
<li><a href="#org064bdaa">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd4fd575">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org68c687d">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org8719953">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb9950b2">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org4b83666">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org847f1d3">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgac093d9">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb44ee49">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org5398615">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd44d65b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5156dbb">1.4. Test</a></li>
|
||||
<li><a href="#orgcb399c0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1e8a829">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04b8689">2. Computation</a>
|
||||
<li><a href="#orgc9c94ba">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6512497">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgbe454b4">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org453132e">2.1.1. Get</a></li>
|
||||
<li><a href="#orge414a2f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org04e76c0">2.1.3. Test</a></li>
|
||||
<li><a href="#org8665903">2.1.1. Get</a></li>
|
||||
<li><a href="#org96b753d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org61d9eca">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2846dbe">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgfcdc8a7">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2e30b50">2.2.1. Get</a></li>
|
||||
<li><a href="#org1ac9808">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdefba26">2.2.3. Test</a></li>
|
||||
<li><a href="#org59452c2">2.2.1. Get</a></li>
|
||||
<li><a href="#org149e97d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8a1bf44">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0db57a">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org869c1ef">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org53cc0a0">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbcae282">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge6d73e5">2.3.3. Test</a></li>
|
||||
<li><a href="#org991ab0d">2.3.1. Get</a></li>
|
||||
<li><a href="#orge27cbd8">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5dd3690">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f3b82c">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org4e91742">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd78176">2.4.1. Get</a></li>
|
||||
<li><a href="#org560d7b4">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb75467a">2.4.3. Test</a></li>
|
||||
<li><a href="#org45f425e">2.4.1. Get</a></li>
|
||||
<li><a href="#org88273a9">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0bf60c2">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a73e34">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org68d3d74">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf87bf9d">2.5.1. Get</a></li>
|
||||
<li><a href="#org2bda420">2.5.2. Compute</a></li>
|
||||
<li><a href="#org4295086">2.5.3. Test</a></li>
|
||||
<li><a href="#org1e0f708">2.5.1. Get</a></li>
|
||||
<li><a href="#orgb6d20ed">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgfa5eb83">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbd23dcf">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org6208bc9">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4c069ee">2.6.1. Get</a></li>
|
||||
<li><a href="#orgc1950da">2.6.2. Compute</a></li>
|
||||
<li><a href="#org9e3ee8d">2.6.3. Test</a></li>
|
||||
<li><a href="#org7b924f4">2.6.1. Get</a></li>
|
||||
<li><a href="#org7e63e18">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgfc068aa">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org23bff0f">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org59ff08f">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org84d9f06">2.7.1. Get</a></li>
|
||||
<li><a href="#org2954498">2.7.2. Compute</a></li>
|
||||
<li><a href="#orge203608">2.7.3. Test</a></li>
|
||||
<li><a href="#org30ad299">2.7.1. Get</a></li>
|
||||
<li><a href="#org11cc3ad">2.7.2. Compute</a></li>
|
||||
<li><a href="#org54ca40c">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga77f29a">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orge4ca4fa">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge2dece5">2.8.1. Get</a></li>
|
||||
<li><a href="#orge4e9350">2.8.2. Compute</a></li>
|
||||
<li><a href="#org493a783">2.8.3. Test</a></li>
|
||||
<li><a href="#org6dcd04e">2.8.1. Get</a></li>
|
||||
<li><a href="#org0374929">2.8.2. Compute</a></li>
|
||||
<li><a href="#org31a90ba">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb983b5e">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#orga12c4bd">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f71798" class="outline-2">
|
||||
<h2 id="org8f71798"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgec17297" class="outline-2">
|
||||
<h2 id="orgec17297"><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-orga5df7e2" class="outline-3">
|
||||
<h3 id="orga5df7e2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org064bdaa" class="outline-3">
|
||||
<h3 id="org064bdaa"><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-orge87a62c" class="outline-3">
|
||||
<h3 id="orge87a62c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd4fd575" class="outline-3">
|
||||
<h3 id="orgd4fd575"><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-org68c687d" class="outline-4">
|
||||
<h4 id="org68c687d"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org847f1d3" class="outline-4">
|
||||
<h4 id="org847f1d3"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8719953" class="outline-4">
|
||||
<h4 id="org8719953"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgac093d9" class="outline-4">
|
||||
<h4 id="orgac093d9"><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-orgb9950b2" class="outline-4">
|
||||
<h4 id="orgb9950b2"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgb44ee49" class="outline-4">
|
||||
<h4 id="orgb44ee49"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b83666" class="outline-4">
|
||||
<h4 id="org4b83666"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org5398615" class="outline-4">
|
||||
<h4 id="org5398615"><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-orgd44d65b" class="outline-3">
|
||||
<h3 id="orgd44d65b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcb399c0" class="outline-3">
|
||||
<h3 id="orgcb399c0"><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-org5156dbb" class="outline-3">
|
||||
<h3 id="org5156dbb"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1e8a829" class="outline-3">
|
||||
<h3 id="org1e8a829"><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-org04b8689" class="outline-2">
|
||||
<h2 id="org04b8689"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc9c94ba" class="outline-2">
|
||||
<h2 id="orgc9c94ba"><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-org6512497" class="outline-3">
|
||||
<h3 id="org6512497"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgbe454b4" class="outline-3">
|
||||
<h3 id="orgbe454b4"><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-org453132e" class="outline-4">
|
||||
<h4 id="org453132e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8665903" class="outline-4">
|
||||
<h4 id="org8665903"><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-orge414a2f" class="outline-4">
|
||||
<h4 id="orge414a2f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org96b753d" class="outline-4">
|
||||
<h4 id="org96b753d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1d9e300" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org496c693" 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-org04e76c0" class="outline-4">
|
||||
<h4 id="org04e76c0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org61d9eca" class="outline-4">
|
||||
<h4 id="org61d9eca"><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-org2846dbe" class="outline-3">
|
||||
<h3 id="org2846dbe"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgfcdc8a7" class="outline-3">
|
||||
<h3 id="orgfcdc8a7"><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-org2e30b50" class="outline-4">
|
||||
<h4 id="org2e30b50"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org59452c2" class="outline-4">
|
||||
<h4 id="org59452c2"><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-org1ac9808" class="outline-4">
|
||||
<h4 id="org1ac9808"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org149e97d" class="outline-4">
|
||||
<h4 id="org149e97d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgfbd6be2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c140ac" 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-orgdefba26" class="outline-4">
|
||||
<h4 id="orgdefba26"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8a1bf44" class="outline-4">
|
||||
<h4 id="org8a1bf44"><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-orgc0db57a" class="outline-3">
|
||||
<h3 id="orgc0db57a"><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-org869c1ef" class="outline-3">
|
||||
<h3 id="org869c1ef"><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-org53cc0a0" class="outline-4">
|
||||
<h4 id="org53cc0a0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org991ab0d" class="outline-4">
|
||||
<h4 id="org991ab0d"><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-orgbcae282" class="outline-4">
|
||||
<h4 id="orgbcae282"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge27cbd8" class="outline-4">
|
||||
<h4 id="orge27cbd8"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org0f5dc72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbbbc2f8" 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-orge6d73e5" class="outline-4">
|
||||
<h4 id="orge6d73e5"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org5dd3690" class="outline-4">
|
||||
<h4 id="org5dd3690"><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-org8f3b82c" class="outline-3">
|
||||
<h3 id="org8f3b82c"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org4e91742" class="outline-3">
|
||||
<h3 id="org4e91742"><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-orgdd78176" class="outline-4">
|
||||
<h4 id="orgdd78176"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org45f425e" class="outline-4">
|
||||
<h4 id="org45f425e"><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-org560d7b4" class="outline-4">
|
||||
<h4 id="org560d7b4"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org88273a9" class="outline-4">
|
||||
<h4 id="org88273a9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org213779d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf736c51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb75467a" class="outline-4">
|
||||
<h4 id="orgb75467a"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0bf60c2" class="outline-4">
|
||||
<h4 id="org0bf60c2"><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-org9a73e34" class="outline-3">
|
||||
<h3 id="org9a73e34"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org68d3d74" class="outline-3">
|
||||
<h3 id="org68d3d74"><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-orgf87bf9d" class="outline-4">
|
||||
<h4 id="orgf87bf9d"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org1e0f708" class="outline-4">
|
||||
<h4 id="org1e0f708"><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-org2bda420" class="outline-4">
|
||||
<h4 id="org2bda420"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb6d20ed" class="outline-4">
|
||||
<h4 id="orgb6d20ed"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org23c6f72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7520407" 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-org4295086" class="outline-4">
|
||||
<h4 id="org4295086"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgfa5eb83" class="outline-4">
|
||||
<h4 id="orgfa5eb83"><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-orgbd23dcf" class="outline-3">
|
||||
<h3 id="orgbd23dcf"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org6208bc9" class="outline-3">
|
||||
<h3 id="org6208bc9"><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-org4c069ee" class="outline-4">
|
||||
<h4 id="org4c069ee"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org7b924f4" class="outline-4">
|
||||
<h4 id="org7b924f4"><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-orgc1950da" class="outline-4">
|
||||
<h4 id="orgc1950da"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org7e63e18" class="outline-4">
|
||||
<h4 id="org7e63e18"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org5d83528" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f7e450" 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-org9e3ee8d" class="outline-4">
|
||||
<h4 id="org9e3ee8d"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgfc068aa" class="outline-4">
|
||||
<h4 id="orgfc068aa"><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-org23bff0f" class="outline-3">
|
||||
<h3 id="org23bff0f"><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-org59ff08f" class="outline-3">
|
||||
<h3 id="org59ff08f"><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-org84d9f06" class="outline-4">
|
||||
<h4 id="org84d9f06"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org30ad299" class="outline-4">
|
||||
<h4 id="org30ad299"><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-org2954498" class="outline-4">
|
||||
<h4 id="org2954498"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org11cc3ad" class="outline-4">
|
||||
<h4 id="org11cc3ad"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org4eb37a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b4f020" 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-orge203608" class="outline-4">
|
||||
<h4 id="orge203608"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org54ca40c" class="outline-4">
|
||||
<h4 id="org54ca40c"><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-orga77f29a" class="outline-3">
|
||||
<h3 id="orga77f29a"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orge4ca4fa" class="outline-3">
|
||||
<h3 id="orge4ca4fa"><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-orge2dece5" class="outline-4">
|
||||
<h4 id="orge2dece5"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org6dcd04e" class="outline-4">
|
||||
<h4 id="org6dcd04e"><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-orge4e9350" class="outline-4">
|
||||
<h4 id="orge4e9350"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org0374929" class="outline-4">
|
||||
<h4 id="org0374929"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org9fc41b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9fe91d0" 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-org493a783" class="outline-4">
|
||||
<h4 id="org493a783"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org31a90ba" class="outline-4">
|
||||
<h4 id="org31a90ba"><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-orgb983b5e" class="outline-3">
|
||||
<h3 id="orgb983b5e"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orga12c4bd" class="outline-3">
|
||||
<h3 id="orga12c4bd"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -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="#orga369518">1. Decoding errors</a></li>
|
||||
<li><a href="#org9641bf9">2. Data structure in context</a></li>
|
||||
<li><a href="#orga344df6">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgfe98633">4. Get the error</a></li>
|
||||
<li><a href="#org67fa5c4">5. Failing</a></li>
|
||||
<li><a href="#orgf7edfb5">1. Decoding errors</a></li>
|
||||
<li><a href="#org93eea9d">2. Data structure in context</a></li>
|
||||
<li><a href="#orgcaa986d">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgad09b7b">4. Get the error</a></li>
|
||||
<li><a href="#orgd75d05d">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga369518" class="outline-2">
|
||||
<h2 id="orga369518"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgf7edfb5" class="outline-2">
|
||||
<h2 id="orgf7edfb5"><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-org9641bf9" class="outline-2">
|
||||
<h2 id="org9641bf9"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org93eea9d" class="outline-2">
|
||||
<h2 id="org93eea9d"><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-orga344df6" class="outline-2">
|
||||
<h2 id="orga344df6"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgcaa986d" class="outline-2">
|
||||
<h2 id="orgcaa986d"><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-orgfe98633" class="outline-2">
|
||||
<h2 id="orgfe98633"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgad09b7b" class="outline-2">
|
||||
<h2 id="orgad09b7b"><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-org67fa5c4" class="outline-2">
|
||||
<h2 id="org67fa5c4"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgd75d05d" class="outline-2">
|
||||
<h2 id="orgd75d05d"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:49 -->
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<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>
|
||||
@ -333,104 +333,104 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org42752bc">1. Context</a>
|
||||
<li><a href="#orga74ad85">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org80a4166">1.1. Data structure</a></li>
|
||||
<li><a href="#orga9e087b">1.2. Access functions</a></li>
|
||||
<li><a href="#org098d74e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga90faf5">1.4. Test</a></li>
|
||||
<li><a href="#orgd08ad17">1.1. Data structure</a></li>
|
||||
<li><a href="#org04a9fde">1.2. Access functions</a></li>
|
||||
<li><a href="#org3ec62b4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3f0aece">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org059e3b8">2. Computation</a>
|
||||
<li><a href="#org1b707ca">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9066ae">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org11fc7af">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc5b4db">2.1.1. Get</a></li>
|
||||
<li><a href="#org004e306">2.1.2. Compute</a></li>
|
||||
<li><a href="#org943bd31">2.1.3. Test</a></li>
|
||||
<li><a href="#org41a72e5">2.1.1. Get</a></li>
|
||||
<li><a href="#org937b6e5">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga602e17">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52bb833">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orga34f1bc">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf396cc4">2.2.1. Get</a></li>
|
||||
<li><a href="#org6109e23">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcb75292">2.2.3. Test</a></li>
|
||||
<li><a href="#org3a75646">2.2.1. Get</a></li>
|
||||
<li><a href="#org050c68b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0ac9e5f">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1637e63">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org39b74b2">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org35c6370">2.3.1. Get</a></li>
|
||||
<li><a href="#org4e900d7">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb91687a">2.3.3. Test</a></li>
|
||||
<li><a href="#org8221834">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc8f6d14">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd5ccaaf">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a7c8b8">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org5d96ebf">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org18fb1c3">2.4.1. Get</a></li>
|
||||
<li><a href="#org666f2ba">2.4.2. Compute</a></li>
|
||||
<li><a href="#org2c38d20">2.4.3. Test</a></li>
|
||||
<li><a href="#orge3fa37d">2.4.1. Get</a></li>
|
||||
<li><a href="#orga864091">2.4.2. Compute</a></li>
|
||||
<li><a href="#org706864a">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41a2d5b">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orge37e501">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc644cdd">2.5.1. Get</a></li>
|
||||
<li><a href="#orgf804881">2.5.2. Compute</a></li>
|
||||
<li><a href="#org0395e79">2.5.3. Test</a></li>
|
||||
<li><a href="#orgbd3c57d">2.5.1. Get</a></li>
|
||||
<li><a href="#orgdb8793a">2.5.2. Compute</a></li>
|
||||
<li><a href="#org66282ce">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26d2cf4">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org7200438">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org730400a">2.6.1. Get</a></li>
|
||||
<li><a href="#orgf0d7623">2.6.2. Compute</a></li>
|
||||
<li><a href="#org0c38c6d">2.6.3. Test</a></li>
|
||||
<li><a href="#orged9efe1">2.6.1. Get</a></li>
|
||||
<li><a href="#org60be023">2.6.2. Compute</a></li>
|
||||
<li><a href="#org5edecb3">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org845c51b">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org6c10a04">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orge46f36c">2.7.1. Get</a></li>
|
||||
<li><a href="#org06151c1">2.7.2. Compute</a></li>
|
||||
<li><a href="#org7966682">2.7.3. Test</a></li>
|
||||
<li><a href="#org5bd7b98">2.7.1. Get</a></li>
|
||||
<li><a href="#org0e03040">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgfa35634">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63a9e4b">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org66002e3">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org6ee552e">2.8.1. Get</a></li>
|
||||
<li><a href="#orgddc7e05">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgd160268">2.8.3. Test</a></li>
|
||||
<li><a href="#orgca1c0f1">2.8.1. Get</a></li>
|
||||
<li><a href="#org76d7b7b">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgb439e2c">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6ecbfb">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org065bf90">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org96503fb">2.9.1. Get</a></li>
|
||||
<li><a href="#org0773c40">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgb271948">2.9.3. Test</a></li>
|
||||
<li><a href="#orgd43c911">2.9.1. Get</a></li>
|
||||
<li><a href="#orged4ea10">2.9.2. Compute</a></li>
|
||||
<li><a href="#org6c396bc">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org747c5a1">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org27e60e2">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org36d062f">2.10.1. Get</a></li>
|
||||
<li><a href="#org3c5dfb5">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgc499044">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgb4e23db">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org63597c4">2.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org6eb233c">2.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgf103f7e">2.10.7. Test</a></li>
|
||||
<li><a href="#orge814b60">2.10.1. Get</a></li>
|
||||
<li><a href="#org250bd4d">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgc32b93f">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org5b32cae">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org74b2fd0">2.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orge29fe7a">2.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org54585d5">2.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ac8838">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgb802e79">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org03207bc">2.11.1. Get</a></li>
|
||||
<li><a href="#orgcd54365">2.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgaa7a400">2.11.3. Compute</a></li>
|
||||
<li><a href="#orge2568ef">2.11.4. Test</a></li>
|
||||
<li><a href="#org6200a6b">2.11.1. Get</a></li>
|
||||
<li><a href="#org8d8cab7">2.11.2. Compute naive</a></li>
|
||||
<li><a href="#org13df0d3">2.11.3. Compute</a></li>
|
||||
<li><a href="#org576f090">2.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0d00bc">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org3e24583">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org646ad4f">2.12.1. Get</a></li>
|
||||
<li><a href="#org4a2e9d5">2.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgdbdebee">2.12.3. Compute</a></li>
|
||||
<li><a href="#orge03bc0c">2.12.4. Test</a></li>
|
||||
<li><a href="#orga475e5e">2.12.1. Get</a></li>
|
||||
<li><a href="#orgf1616a0">2.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orge6b322f">2.12.3. Compute</a></li>
|
||||
<li><a href="#org5e0f5e0">2.12.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -439,14 +439,14 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42752bc" class="outline-2">
|
||||
<h2 id="org42752bc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga74ad85" class="outline-2">
|
||||
<h2 id="orga74ad85"><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:
|
||||
</p>
|
||||
|
||||
<table id="org097bbaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org248f7f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -775,7 +775,7 @@ For H2O we have the following data:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org5be5bf8"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="org1fb31a2"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
|
||||
<span style="color: #a0522d;">elec_num</span> = 10
|
||||
<span style="color: #a0522d;">nucl_num</span> = 2
|
||||
@ -925,8 +925,8 @@ For H2O we have the following data:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80a4166" class="outline-3">
|
||||
<h3 id="org80a4166"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd08ad17" class="outline-3">
|
||||
<h3 id="orgd08ad17"><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_jastrow_struct</span>{
|
||||
@ -1013,8 +1013,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9e087b" class="outline-3">
|
||||
<h3 id="orga9e087b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org04a9fde" class="outline-3">
|
||||
<h3 id="org04a9fde"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -1034,8 +1034,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org098d74e" class="outline-3">
|
||||
<h3 id="org098d74e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3ec62b4" class="outline-3">
|
||||
<h3 id="org3ec62b4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -1060,8 +1060,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga90faf5" class="outline-3">
|
||||
<h3 id="orga90faf5"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3f0aece" class="outline-3">
|
||||
<h3 id="org3f0aece"><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>*/
|
||||
@ -1236,8 +1236,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org059e3b8" class="outline-2">
|
||||
<h2 id="org059e3b8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1b707ca" class="outline-2">
|
||||
<h2 id="org1b707ca"><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
|
||||
@ -1250,8 +1250,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9066ae" class="outline-3">
|
||||
<h3 id="orgc9066ae"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org11fc7af" class="outline-3">
|
||||
<h3 id="org11fc7af"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1266,8 +1266,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc5b4db" class="outline-4">
|
||||
<h4 id="orgbc5b4db"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org41a72e5" class="outline-4">
|
||||
<h4 id="org41a72e5"><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_jastrow_asymp_jasb</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;">asymp_jasb</span>);
|
||||
@ -1276,10 +1276,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org004e306" class="outline-4">
|
||||
<h4 id="org004e306"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org937b6e5" class="outline-4">
|
||||
<h4 id="org937b6e5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1e50468" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ab5a82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,8 +1392,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org943bd31" class="outline-4">
|
||||
<h4 id="org943bd31"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orga602e17" class="outline-4">
|
||||
<h4 id="orga602e17"><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>));
|
||||
@ -1443,8 +1443,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52bb833" class="outline-3">
|
||||
<h3 id="org52bb833"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orga34f1bc" class="outline-3">
|
||||
<h3 id="orga34f1bc"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1459,8 +1459,8 @@ 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-orgf396cc4" class="outline-4">
|
||||
<h4 id="orgf396cc4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3a75646" class="outline-4">
|
||||
<h4 id="org3a75646"><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_jastrow_factor_ee</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;">factor_ee</span>);
|
||||
@ -1469,10 +1469,10 @@ 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-org6109e23" class="outline-4">
|
||||
<h4 id="org6109e23"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org050c68b" class="outline-4">
|
||||
<h4 id="org050c68b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org6c95ff6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f8fbe5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1647,8 +1647,8 @@ 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-orgcb75292" class="outline-4">
|
||||
<h4 id="orgcb75292"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0ac9e5f" class="outline-4">
|
||||
<h4 id="org0ac9e5f"><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;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1666,8 +1666,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1637e63" class="outline-3">
|
||||
<h3 id="org1637e63"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org39b74b2" class="outline-3">
|
||||
<h3 id="org39b74b2"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1682,8 +1682,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org35c6370" class="outline-4">
|
||||
<h4 id="org35c6370"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8221834" class="outline-4">
|
||||
<h4 id="org8221834"><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_jastrow_factor_ee_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;">factor_ee_deriv_e</span>);
|
||||
@ -1692,10 +1692,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e900d7" class="outline-4">
|
||||
<h4 id="org4e900d7"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc8f6d14" class="outline-4">
|
||||
<h4 id="orgc8f6d14"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org01d4fb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org46f9b15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1910,8 +1910,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb91687a" class="outline-4">
|
||||
<h4 id="orgb91687a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd5ccaaf" class="outline-4">
|
||||
<h4 id="orgd5ccaaf"><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;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1933,8 +1933,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a7c8b8" class="outline-3">
|
||||
<h3 id="org7a7c8b8"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org5d96ebf" class="outline-3">
|
||||
<h3 id="org5d96ebf"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1949,8 +1949,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org18fb1c3" class="outline-4">
|
||||
<h4 id="org18fb1c3"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orge3fa37d" class="outline-4">
|
||||
<h4 id="orge3fa37d"><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_jastrow_factor_en</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;">factor_en</span>);
|
||||
@ -1959,10 +1959,10 @@ 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-org666f2ba" class="outline-4">
|
||||
<h4 id="org666f2ba"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga864091" class="outline-4">
|
||||
<h4 id="orga864091"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org2220551" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5588615" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2144,8 +2144,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2c38d20" class="outline-4">
|
||||
<h4 id="org2c38d20"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org706864a" class="outline-4">
|
||||
<h4 id="org706864a"><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: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2163,8 +2163,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41a2d5b" class="outline-3">
|
||||
<h3 id="org41a2d5b"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orge37e501" class="outline-3">
|
||||
<h3 id="orge37e501"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2177,8 +2177,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc644cdd" class="outline-4">
|
||||
<h4 id="orgc644cdd"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgbd3c57d" class="outline-4">
|
||||
<h4 id="orgbd3c57d"><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_jastrow_factor_en_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;">factor_en_deriv_e</span>);
|
||||
@ -2187,10 +2187,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf804881" class="outline-4">
|
||||
<h4 id="orgf804881"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdb8793a" class="outline-4">
|
||||
<h4 id="orgdb8793a"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org8fa2273" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb881fe4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2411,8 +2411,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0395e79" class="outline-4">
|
||||
<h4 id="org0395e79"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org66282ce" class="outline-4">
|
||||
<h4 id="org66282ce"><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">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2434,8 +2434,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26d2cf4" class="outline-3">
|
||||
<h3 id="org26d2cf4"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org7200438" class="outline-3">
|
||||
<h3 id="org7200438"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2453,8 +2453,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org730400a" class="outline-4">
|
||||
<h4 id="org730400a"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orged9efe1" class="outline-4">
|
||||
<h4 id="orged9efe1"><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_jastrow_een_rescaled_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</span>);
|
||||
@ -2463,10 +2463,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0d7623" class="outline-4">
|
||||
<h4 id="orgf0d7623"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org60be023" class="outline-4">
|
||||
<h4 id="org60be023"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org65683ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org543cd44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2640,8 +2640,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c38c6d" class="outline-4">
|
||||
<h4 id="org0c38c6d"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org5edecb3" class="outline-4">
|
||||
<h4 id="org5edecb3"><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"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -2664,8 +2664,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org845c51b" class="outline-3">
|
||||
<h3 id="org845c51b"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org6c10a04" class="outline-3">
|
||||
<h3 id="org6c10a04"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2680,8 +2680,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge46f36c" class="outline-4">
|
||||
<h4 id="orge46f36c"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org5bd7b98" class="outline-4">
|
||||
<h4 id="org5bd7b98"><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_jastrow_een_rescaled_e_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</span>);
|
||||
@ -2690,10 +2690,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06151c1" class="outline-4">
|
||||
<h4 id="org06151c1"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org0e03040" class="outline-4">
|
||||
<h4 id="org0e03040"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgfc77d5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org66e6350" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2880,8 +2880,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7966682" class="outline-4">
|
||||
<h4 id="org7966682"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgfa35634" class="outline-4">
|
||||
<h4 id="orgfa35634"><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">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2901,8 +2901,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63a9e4b" class="outline-3">
|
||||
<h3 id="org63a9e4b"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org66002e3" class="outline-3">
|
||||
<h3 id="org66002e3"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2920,8 +2920,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ee552e" class="outline-4">
|
||||
<h4 id="org6ee552e"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgca1c0f1" class="outline-4">
|
||||
<h4 id="orgca1c0f1"><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_jastrow_een_rescaled_n</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>);
|
||||
@ -2930,10 +2930,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddc7e05" class="outline-4">
|
||||
<h4 id="orgddc7e05"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org76d7b7b" class="outline-4">
|
||||
<h4 id="org76d7b7b"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org77d15d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b4e312" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3097,8 +3097,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd160268" class="outline-4">
|
||||
<h4 id="orgd160268"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgb439e2c" class="outline-4">
|
||||
<h4 id="orgb439e2c"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3120,8 +3120,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6ecbfb" class="outline-3">
|
||||
<h3 id="orgd6ecbfb"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org065bf90" class="outline-3">
|
||||
<h3 id="org065bf90"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3130,8 +3130,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org96503fb" class="outline-4">
|
||||
<h4 id="org96503fb"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgd43c911" class="outline-4">
|
||||
<h4 id="orgd43c911"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-9-1">
|
||||
<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_een_rescaled_n_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</span>);
|
||||
@ -3140,10 +3140,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0773c40" class="outline-4">
|
||||
<h4 id="org0773c40"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orged4ea10" class="outline-4">
|
||||
<h4 id="orged4ea10"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org0ba4dd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org900e051" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3353,8 +3353,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb271948" class="outline-4">
|
||||
<h4 id="orgb271948"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-org6c396bc" class="outline-4">
|
||||
<h4 id="org6c396bc"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-9-3">
|
||||
<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>));
|
||||
@ -3376,8 +3376,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org747c5a1" class="outline-3">
|
||||
<h3 id="org747c5a1"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org27e60e2" class="outline-3">
|
||||
<h3 id="org27e60e2"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3386,8 +3386,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36d062f" class="outline-4">
|
||||
<h4 id="org36d062f"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-orge814b60" class="outline-4">
|
||||
<h4 id="orge814b60"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-10-1">
|
||||
<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>);
|
||||
@ -3400,10 +3400,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c5dfb5" class="outline-4">
|
||||
<h4 id="org3c5dfb5"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org250bd4d" class="outline-4">
|
||||
<h4 id="org250bd4d"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-2">
|
||||
<table id="orgb5c7e25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b33ca3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3501,10 +3501,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc499044" class="outline-4">
|
||||
<h4 id="orgc499044"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgc32b93f" class="outline-4">
|
||||
<h4 id="orgc32b93f"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-3">
|
||||
<table id="org23ba335" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c47d93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3638,10 +3638,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb4e23db" class="outline-4">
|
||||
<h4 id="orgb4e23db"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org5b32cae" class="outline-4">
|
||||
<h4 id="org5b32cae"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-4">
|
||||
<table id="orgac33b51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a77f86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3759,10 +3759,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org63597c4" class="outline-4">
|
||||
<h4 id="org63597c4"><span class="section-number-4">2.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org74b2fd0" class="outline-4">
|
||||
<h4 id="org74b2fd0"><span class="section-number-4">2.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-5">
|
||||
<table id="org01714a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6992726" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3957,10 +3957,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6eb233c" class="outline-4">
|
||||
<h4 id="org6eb233c"><span class="section-number-4">2.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orge29fe7a" class="outline-4">
|
||||
<h4 id="orge29fe7a"><span class="section-number-4">2.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-6">
|
||||
<table id="org236c40b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org809cc86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4148,8 +4148,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf103f7e" class="outline-4">
|
||||
<h4 id="orgf103f7e"><span class="section-number-4">2.10.7</span> Test</h4>
|
||||
<div id="outline-container-org54585d5" class="outline-4">
|
||||
<h4 id="org54585d5"><span class="section-number-4">2.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-10-7">
|
||||
<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>));
|
||||
@ -4169,8 +4169,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ac8838" class="outline-3">
|
||||
<h3 id="org6ac8838"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgb802e79" class="outline-3">
|
||||
<h3 id="orgb802e79"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4182,8 +4182,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03207bc" class="outline-4">
|
||||
<h4 id="org03207bc"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-org6200a6b" class="outline-4">
|
||||
<h4 id="org6200a6b"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-11-1">
|
||||
<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_factor_een</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;">factor_een</span>);
|
||||
@ -4192,10 +4192,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd54365" class="outline-4">
|
||||
<h4 id="orgcd54365"><span class="section-number-4">2.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org8d8cab7" class="outline-4">
|
||||
<h4 id="org8d8cab7"><span class="section-number-4">2.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="orgdd0773f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f1a527" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4391,10 +4391,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa7a400" class="outline-4">
|
||||
<h4 id="orgaa7a400"><span class="section-number-4">2.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org13df0d3" class="outline-4">
|
||||
<h4 id="org13df0d3"><span class="section-number-4">2.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-3">
|
||||
<table id="org8bb5c52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c1ee17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4583,8 +4583,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2568ef" class="outline-4">
|
||||
<h4 id="orge2568ef"><span class="section-number-4">2.11.4</span> Test</h4>
|
||||
<div id="outline-container-org576f090" class="outline-4">
|
||||
<h4 id="org576f090"><span class="section-number-4">2.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4600,8 +4600,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0d00bc" class="outline-3">
|
||||
<h3 id="orgc0d00bc"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org3e24583" class="outline-3">
|
||||
<h3 id="org3e24583"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -4613,8 +4613,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org646ad4f" class="outline-4">
|
||||
<h4 id="org646ad4f"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-orga475e5e" class="outline-4">
|
||||
<h4 id="orga475e5e"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-12-1">
|
||||
<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_factor_een_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;">factor_een_deriv_e</span>);
|
||||
@ -4623,10 +4623,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a2e9d5" class="outline-4">
|
||||
<h4 id="org4a2e9d5"><span class="section-number-4">2.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-orgf1616a0" class="outline-4">
|
||||
<h4 id="orgf1616a0"><span class="section-number-4">2.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org085c7ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgabb8272" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4859,10 +4859,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdbdebee" class="outline-4">
|
||||
<h4 id="orgdbdebee"><span class="section-number-4">2.12.3</span> Compute</h4>
|
||||
<div id="outline-container-orge6b322f" class="outline-4">
|
||||
<h4 id="orge6b322f"><span class="section-number-4">2.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<table id="org1058a1b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb2b683" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5088,8 +5088,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge03bc0c" class="outline-4">
|
||||
<h4 id="orge03bc0c"><span class="section-number-4">2.12.4</span> Test</h4>
|
||||
<div id="outline-container-org5e0f5e0" class="outline-4">
|
||||
<h4 id="org5e0f5e0"><span class="section-number-4">2.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5108,7 +5108,7 @@ 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: 2022-01-31 Mon 15:49</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<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="#org760426c">1. Context</a>
|
||||
<li><a href="#org7e72e2b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2dfdd88">1.1. Data structure</a></li>
|
||||
<li><a href="#org4426333">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge16734c">2. Computation</a>
|
||||
<li><a href="#org4057914">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org41aff67">2.1. Kinetic energy</a>
|
||||
<li><a href="#org9f8355e">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1fe3135">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb3f50ed">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgda27c44">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org8e8bd47">2.1.4. Test</a></li>
|
||||
<li><a href="#org7e512ce">2.1.1. Get</a></li>
|
||||
<li><a href="#org37e3ddc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3a597b8">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org2aa265e">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94b435b">2.2. Potential energy</a>
|
||||
<li><a href="#orgcdfb23e">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8b01e7d">2.2.1. Get</a></li>
|
||||
<li><a href="#org64762e2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org15fa9b9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org8a3d6ae">2.2.4. Test</a></li>
|
||||
<li><a href="#org8b9b179">2.2.1. Get</a></li>
|
||||
<li><a href="#org72daa03">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgac6b962">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgab56746">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94d8039">2.3. Local energy</a>
|
||||
<li><a href="#orgdb6fbb0">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd12c386">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc5b46f6">2.3.2. Provide</a></li>
|
||||
<li><a href="#org06565be">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org7cb2bb7">2.3.4. Test</a></li>
|
||||
<li><a href="#org0e619e1">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc2493b7">2.3.2. Provide</a></li>
|
||||
<li><a href="#org56ac323">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org50bac91">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10b3cda">2.4. Drift vector</a>
|
||||
<li><a href="#org42d6363">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org5defed0">2.4.1. Get</a></li>
|
||||
<li><a href="#org7bc6bb5">2.4.2. Provide</a></li>
|
||||
<li><a href="#org23b71de">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org6a16c64">2.4.4. Test</a></li>
|
||||
<li><a href="#orga0f2ae4">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc8aa5e6">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgb2365c0">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org95cef19">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-org760426c" class="outline-2">
|
||||
<h2 id="org760426c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7e72e2b" class="outline-2">
|
||||
<h2 id="org7e72e2b"><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-org2dfdd88" class="outline-3">
|
||||
<h3 id="org2dfdd88"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4426333" class="outline-3">
|
||||
<h3 id="org4426333"><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-orge16734c" class="outline-2">
|
||||
<h2 id="orge16734c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4057914" class="outline-2">
|
||||
<h2 id="org4057914"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org41aff67" class="outline-3">
|
||||
<h3 id="org41aff67"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org9f8355e" class="outline-3">
|
||||
<h3 id="org9f8355e"><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-org1fe3135" class="outline-4">
|
||||
<h4 id="org1fe3135"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7e512ce" class="outline-4">
|
||||
<h4 id="org7e512ce"><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-orgb3f50ed" class="outline-4">
|
||||
<h4 id="orgb3f50ed"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org37e3ddc" class="outline-4">
|
||||
<h4 id="org37e3ddc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda27c44" class="outline-4">
|
||||
<h4 id="orgda27c44"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org3a597b8" class="outline-4">
|
||||
<h4 id="org3a597b8"><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="orgd5c75b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd8c644" 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-org8e8bd47" class="outline-4">
|
||||
<h4 id="org8e8bd47"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org2aa265e" class="outline-4">
|
||||
<h4 id="org2aa265e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org94b435b" class="outline-3">
|
||||
<h3 id="org94b435b"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgcdfb23e" class="outline-3">
|
||||
<h3 id="orgcdfb23e"><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-org8b01e7d" class="outline-4">
|
||||
<h4 id="org8b01e7d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8b9b179" class="outline-4">
|
||||
<h4 id="org8b9b179"><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-org64762e2" class="outline-4">
|
||||
<h4 id="org64762e2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org72daa03" class="outline-4">
|
||||
<h4 id="org72daa03"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15fa9b9" class="outline-4">
|
||||
<h4 id="org15fa9b9"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgac6b962" class="outline-4">
|
||||
<h4 id="orgac6b962"><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="org5b16003" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf5faa73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a3d6ae" class="outline-4">
|
||||
<h4 id="org8a3d6ae"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgab56746" class="outline-4">
|
||||
<h4 id="orgab56746"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org94d8039" class="outline-3">
|
||||
<h3 id="org94d8039"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgdb6fbb0" class="outline-3">
|
||||
<h3 id="orgdb6fbb0"><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-orgd12c386" class="outline-4">
|
||||
<h4 id="orgd12c386"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0e619e1" class="outline-4">
|
||||
<h4 id="org0e619e1"><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-orgc5b46f6" class="outline-4">
|
||||
<h4 id="orgc5b46f6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc2493b7" class="outline-4">
|
||||
<h4 id="orgc2493b7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06565be" class="outline-4">
|
||||
<h4 id="org06565be"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org56ac323" class="outline-4">
|
||||
<h4 id="org56ac323"><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="org0be6b42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org326a9ed" 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-org7cb2bb7" class="outline-4">
|
||||
<h4 id="org7cb2bb7"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org50bac91" class="outline-4">
|
||||
<h4 id="org50bac91"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org10b3cda" class="outline-3">
|
||||
<h3 id="org10b3cda"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org42d6363" class="outline-3">
|
||||
<h3 id="org42d6363"><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-org5defed0" class="outline-4">
|
||||
<h4 id="org5defed0"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga0f2ae4" class="outline-4">
|
||||
<h4 id="orga0f2ae4"><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-org7bc6bb5" class="outline-4">
|
||||
<h4 id="org7bc6bb5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc8aa5e6" class="outline-4">
|
||||
<h4 id="orgc8aa5e6"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23b71de" class="outline-4">
|
||||
<h4 id="org23b71de"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgb2365c0" class="outline-4">
|
||||
<h4 id="orgb2365c0"><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="orgd1ef108" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb72acf" 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-org6a16c64" class="outline-4">
|
||||
<h4 id="org6a16c64"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org95cef19" class="outline-4">
|
||||
<h4 id="org95cef19"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<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="#org53176c1">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org656e6f3">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orga463f0f">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org9511cb8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgfb94b34">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org8e0ce9b">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53176c1" class="outline-2">
|
||||
<h2 id="org53176c1"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org9511cb8" class="outline-2">
|
||||
<h2 id="org9511cb8"><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-org656e6f3" class="outline-2">
|
||||
<h2 id="org656e6f3"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgfb94b34" class="outline-2">
|
||||
<h2 id="orgfb94b34"><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-orga463f0f" class="outline-2">
|
||||
<h2 id="orga463f0f"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org8e0ce9b" class="outline-2">
|
||||
<h2 id="org8e0ce9b"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<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="#org22b1a64">1. Context</a>
|
||||
<li><a href="#org37ed8d5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc814b22">1.1. Data structure</a></li>
|
||||
<li><a href="#org568609c">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc559cfd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org433efd7">1.1. Data structure</a></li>
|
||||
<li><a href="#org3f74fb4">1.2. Access functions</a></li>
|
||||
<li><a href="#org2e881fb">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf013606">2. Computation</a>
|
||||
<li><a href="#org522c583">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf349786">2.1. Computation of MOs</a>
|
||||
<li><a href="#orga1983f6">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgddeb760">2.1.1. Get</a></li>
|
||||
<li><a href="#org9564115">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbd8e9c0">2.1.3. Compute</a></li>
|
||||
<li><a href="#org2eb767b">2.1.4. Test</a></li>
|
||||
<li><a href="#orgf92ea8a">2.1.1. Get</a></li>
|
||||
<li><a href="#orga63e299">2.1.2. Provide</a></li>
|
||||
<li><a href="#org71c69da">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgd72ce82">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-org22b1a64" class="outline-2">
|
||||
<h2 id="org22b1a64"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org37ed8d5" class="outline-2">
|
||||
<h2 id="org37ed8d5"><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-orgc814b22" class="outline-3">
|
||||
<h3 id="orgc814b22"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org433efd7" class="outline-3">
|
||||
<h3 id="org433efd7"><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-org568609c" class="outline-3">
|
||||
<h3 id="org568609c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3f74fb4" class="outline-3">
|
||||
<h3 id="org3f74fb4"><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-orgc559cfd" class="outline-3">
|
||||
<h3 id="orgc559cfd"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2e881fb" class="outline-3">
|
||||
<h3 id="org2e881fb"><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-orgf013606" class="outline-2">
|
||||
<h2 id="orgf013606"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org522c583" class="outline-2">
|
||||
<h2 id="org522c583"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf349786" class="outline-3">
|
||||
<h3 id="orgf349786"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orga1983f6" class="outline-3">
|
||||
<h3 id="orga1983f6"><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-orgddeb760" class="outline-4">
|
||||
<h4 id="orgddeb760"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf92ea8a" class="outline-4">
|
||||
<h4 id="orgf92ea8a"><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-org9564115" class="outline-4">
|
||||
<h4 id="org9564115"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga63e299" class="outline-4">
|
||||
<h4 id="orga63e299"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd8e9c0" class="outline-4">
|
||||
<h4 id="orgbd8e9c0"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org71c69da" class="outline-4">
|
||||
<h4 id="org71c69da"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgfef81c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80f3df5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -667,15 +667,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2eb767b" class="outline-4">
|
||||
<h4 id="org2eb767b"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgd72ce82" class="outline-4">
|
||||
<h4 id="orgd72ce82"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -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="#orgafe7e48">1. Context</a>
|
||||
<li><a href="#org657be82">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8751926">1.1. Data structure</a></li>
|
||||
<li><a href="#org37fb5d6">1.2. Access functions</a></li>
|
||||
<li><a href="#org25d0182">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org499c3b3">1.4. Test</a></li>
|
||||
<li><a href="#orge71b576">1.1. Data structure</a></li>
|
||||
<li><a href="#org0a7b332">1.2. Access functions</a></li>
|
||||
<li><a href="#org0071d7b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2f95aa0">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3b270bc">2. Computation</a>
|
||||
<li><a href="#orgf582006">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org90def48">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org5a88859">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2ba6b24">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcd5fec0">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2abbcce">2.1.3. Test</a></li>
|
||||
<li><a href="#org3a38925">2.1.1. Get</a></li>
|
||||
<li><a href="#orge1b2f67">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb20aa29">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59d7c7d">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org7a0ddad">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge9e8a3e">2.2.1. Get</a></li>
|
||||
<li><a href="#org435f6eb">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0721d86">2.2.3. Test</a></li>
|
||||
<li><a href="#org2ea0121">2.2.1. Get</a></li>
|
||||
<li><a href="#org457e6be">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5fa117f">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb700721">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org19216c1">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgef81cd4">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd500c31">2.3.2. Compute</a></li>
|
||||
<li><a href="#org1a92907">2.3.3. Test</a></li>
|
||||
<li><a href="#org662b4c1">2.3.1. Get</a></li>
|
||||
<li><a href="#org1dc1f72">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2932785">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-orgafe7e48" class="outline-2">
|
||||
<h2 id="orgafe7e48"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org657be82" class="outline-2">
|
||||
<h2 id="org657be82"><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-org8751926" class="outline-3">
|
||||
<h3 id="org8751926"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge71b576" class="outline-3">
|
||||
<h3 id="orge71b576"><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-org37fb5d6" class="outline-3">
|
||||
<h3 id="org37fb5d6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0a7b332" class="outline-3">
|
||||
<h3 id="org0a7b332"><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-org25d0182" class="outline-3">
|
||||
<h3 id="org25d0182"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0071d7b" class="outline-3">
|
||||
<h3 id="org0071d7b"><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-org499c3b3" class="outline-3">
|
||||
<h3 id="org499c3b3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2f95aa0" class="outline-3">
|
||||
<h3 id="org2f95aa0"><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-org3b270bc" class="outline-2">
|
||||
<h2 id="org3b270bc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf582006" class="outline-2">
|
||||
<h2 id="orgf582006"><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-org90def48" class="outline-3">
|
||||
<h3 id="org90def48"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org5a88859" class="outline-3">
|
||||
<h3 id="org5a88859"><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-org2ba6b24" class="outline-4">
|
||||
<h4 id="org2ba6b24"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3a38925" class="outline-4">
|
||||
<h4 id="org3a38925"><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-orgcd5fec0" class="outline-4">
|
||||
<h4 id="orgcd5fec0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orge1b2f67" class="outline-4">
|
||||
<h4 id="orge1b2f67"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0bf2fa1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc90c483" 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-org2abbcce" class="outline-4">
|
||||
<h4 id="org2abbcce"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb20aa29" class="outline-4">
|
||||
<h4 id="orgb20aa29"><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-org59d7c7d" class="outline-3">
|
||||
<h3 id="org59d7c7d"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org7a0ddad" class="outline-3">
|
||||
<h3 id="org7a0ddad"><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-orge9e8a3e" class="outline-4">
|
||||
<h4 id="orge9e8a3e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2ea0121" class="outline-4">
|
||||
<h4 id="org2ea0121"><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-org435f6eb" class="outline-4">
|
||||
<h4 id="org435f6eb"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org457e6be" class="outline-4">
|
||||
<h4 id="org457e6be"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgf938308" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22e7370" 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-org0721d86" class="outline-4">
|
||||
<h4 id="org0721d86"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5fa117f" class="outline-4">
|
||||
<h4 id="org5fa117f"><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-orgb700721" class="outline-3">
|
||||
<h3 id="orgb700721"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org19216c1" class="outline-3">
|
||||
<h3 id="org19216c1"><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-orgef81cd4" class="outline-4">
|
||||
<h4 id="orgef81cd4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org662b4c1" class="outline-4">
|
||||
<h4 id="org662b4c1"><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-orgd500c31" class="outline-4">
|
||||
<h4 id="orgd500c31"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org1dc1f72" class="outline-4">
|
||||
<h4 id="org1dc1f72"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orga9de8f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org212658b" 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-org1a92907" class="outline-4">
|
||||
<h4 id="org1a92907"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org2932785" class="outline-4">
|
||||
<h4 id="org2932785"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -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="#org03e8228">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org923eb0f">2. Precision</a></li>
|
||||
<li><a href="#orge3eb1d5">3. Range</a></li>
|
||||
<li><a href="#org42e33fd">4. Helper functions</a></li>
|
||||
<li><a href="#orgfd285d5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2af43f1">2. Precision</a></li>
|
||||
<li><a href="#org2e8d92b">3. Range</a></li>
|
||||
<li><a href="#orgf8dc42d">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03e8228" class="outline-2">
|
||||
<h2 id="org03e8228"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgfd285d5" class="outline-2">
|
||||
<h2 id="orgfd285d5"><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="org314c117" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org070d295" 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-org923eb0f" class="outline-2">
|
||||
<h2 id="org923eb0f"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org2af43f1" class="outline-2">
|
||||
<h2 id="org2af43f1"><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-orge3eb1d5" class="outline-2">
|
||||
<h2 id="orge3eb1d5"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org2e8d92b" class="outline-2">
|
||||
<h2 id="org2e8d92b"><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-org42e33fd" class="outline-2">
|
||||
<h2 id="org42e33fd"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf8dc42d" class="outline-2">
|
||||
<h2 id="orgf8dc42d"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -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="#org1428cd0">1. Context</a>
|
||||
<li><a href="#org5d74965">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8188c7">1.1. Data structure</a></li>
|
||||
<li><a href="#org4ef56ae">1.2. Access functions</a>
|
||||
<li><a href="#org3ba3c14">1.1. Data structure</a></li>
|
||||
<li><a href="#org3314e68">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org41eb730">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org4ed5ca5">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org584ea2b">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org53d1e7d">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org40435f5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd5ede8c">1.4. Test</a></li>
|
||||
<li><a href="#orgda91995">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcb5ef6a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1428cd0" class="outline-2">
|
||||
<h2 id="org1428cd0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5d74965" class="outline-2">
|
||||
<h2 id="org5d74965"><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-orgb8188c7" class="outline-3">
|
||||
<h3 id="orgb8188c7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3ba3c14" class="outline-3">
|
||||
<h3 id="org3ba3c14"><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-org4ef56ae" class="outline-3">
|
||||
<h3 id="org4ef56ae"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3314e68" class="outline-3">
|
||||
<h3 id="org3314e68"><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-org41eb730" class="outline-4">
|
||||
<h4 id="org41eb730"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org584ea2b" class="outline-4">
|
||||
<h4 id="org584ea2b"><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-org4ed5ca5" class="outline-4">
|
||||
<h4 id="org4ed5ca5"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org53d1e7d" class="outline-4">
|
||||
<h4 id="org53d1e7d"><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-org40435f5" class="outline-3">
|
||||
<h3 id="org40435f5"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgda91995" class="outline-3">
|
||||
<h3 id="orgda91995"><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
|
||||
@ -616,8 +616,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd5ede8c" class="outline-3">
|
||||
<h3 id="orgd5ede8c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgcb5ef6a" class="outline-3">
|
||||
<h3 id="orgcb5ef6a"><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>*/
|
||||
@ -676,7 +676,7 @@ 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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -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="#orgf46a83c">1. Headers</a></li>
|
||||
<li><a href="#org039cea7">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgfbdcb9e">1. Headers</a></li>
|
||||
<li><a href="#org0fde40f">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgcef23e9">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgc1ca678">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge317cc6">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0f95178">2.1.2. C header</a></li>
|
||||
<li><a href="#org0752498">2.1.3. C source</a></li>
|
||||
<li><a href="#org6065624">2.1.4. Performance</a></li>
|
||||
<li><a href="#org5802c1c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga576dc3">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfd96984">2.1.3. C source</a></li>
|
||||
<li><a href="#org407d355">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe5a100">3. Woodbury 2x2</a>
|
||||
<li><a href="#org307e7b6">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2856b1">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orge58ce15">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org318b015">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge0ad2be">3.1.2. C header</a></li>
|
||||
<li><a href="#orgbdef2bd">3.1.3. C source</a></li>
|
||||
<li><a href="#org641d579">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgde293e1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc295c66">3.1.2. C header</a></li>
|
||||
<li><a href="#orga4e52c2">3.1.3. C source</a></li>
|
||||
<li><a href="#orga8b05fd">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37a587c">4. Woodbury 3x3</a>
|
||||
<li><a href="#org9052c9d">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org8306e83">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgc5d81ce">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org33f34c4">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orge517a90">4.1.2. C header</a></li>
|
||||
<li><a href="#orgf163c5d">4.1.3. C source</a></li>
|
||||
<li><a href="#org7815c2f">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org6043380">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orga595f6e">4.1.2. C header</a></li>
|
||||
<li><a href="#orga880fda">4.1.3. C source</a></li>
|
||||
<li><a href="#orgada5849">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc42ef5b">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgcb18ff6">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org5c25bfc">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org198e394">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1bb8def">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc4c77c3">5.1.2. C header</a></li>
|
||||
<li><a href="#org64569f7">5.1.3. C source</a></li>
|
||||
<li><a href="#org3c6ebf0">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org204cdce">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb53b018">5.1.2. C header</a></li>
|
||||
<li><a href="#org9947368">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf0315a2">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge151dc1">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgab81e07">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf249d10">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org79a20ec">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org98ec0cc">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb7e7949">6.1.2. C header</a></li>
|
||||
<li><a href="#orgc8c39e7">6.1.3. C source</a></li>
|
||||
<li><a href="#org4f8072b">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org4f58094">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org57f2bd8">6.1.2. C header</a></li>
|
||||
<li><a href="#org531523d">6.1.3. C source</a></li>
|
||||
<li><a href="#orgd27c8e0">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20aa5e1">7. Helper Functions</a>
|
||||
<li><a href="#org4b0930f">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb519e14">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgeffbf42">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgeb43155">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org860605b">7.1.2. C header</a></li>
|
||||
<li><a href="#org55e7e07">7.1.3. C source</a></li>
|
||||
<li><a href="#org0779d1e">7.1.4. Performance</a></li>
|
||||
<li><a href="#org3328bd8">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org465290c">7.1.2. C header</a></li>
|
||||
<li><a href="#orgf1be1f2">7.1.3. C source</a></li>
|
||||
<li><a href="#orge2a740c">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org363057d">8. End of files</a></li>
|
||||
<li><a href="#orga61492e">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf46a83c" class="outline-2">
|
||||
<h2 id="orgf46a83c"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgfbdcb9e" class="outline-2">
|
||||
<h2 id="orgfbdcb9e"><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-org039cea7" class="outline-2">
|
||||
<h2 id="org039cea7"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org0fde40f" class="outline-2">
|
||||
<h2 id="org0fde40f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcef23e9" class="outline-3">
|
||||
<h3 id="orgcef23e9"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgc1ca678" class="outline-3">
|
||||
<h3 id="orgc1ca678"><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="org5951067" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org54c2617" 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-orge317cc6" class="outline-4">
|
||||
<h4 id="orge317cc6"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5802c1c" class="outline-4">
|
||||
<h4 id="org5802c1c"><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-org0f95178" class="outline-4">
|
||||
<h4 id="org0f95178"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga576dc3" class="outline-4">
|
||||
<h4 id="orga576dc3"><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-org0752498" class="outline-4">
|
||||
<h4 id="org0752498"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfd96984" class="outline-4">
|
||||
<h4 id="orgfd96984"><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-org6065624" class="outline-4">
|
||||
<h4 id="org6065624"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org407d355" class="outline-4">
|
||||
<h4 id="org407d355"><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-orgbe5a100" class="outline-2">
|
||||
<h2 id="orgbe5a100"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org307e7b6" class="outline-2">
|
||||
<h2 id="org307e7b6"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgd2856b1" class="outline-3">
|
||||
<h3 id="orgd2856b1"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orge58ce15" class="outline-3">
|
||||
<h3 id="orge58ce15"><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="orgf41328f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf975f16" 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-org318b015" class="outline-4">
|
||||
<h4 id="org318b015"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgde293e1" class="outline-4">
|
||||
<h4 id="orgde293e1"><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-orge0ad2be" class="outline-4">
|
||||
<h4 id="orge0ad2be"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc295c66" class="outline-4">
|
||||
<h4 id="orgc295c66"><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-orgbdef2bd" class="outline-4">
|
||||
<h4 id="orgbdef2bd"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga4e52c2" class="outline-4">
|
||||
<h4 id="orga4e52c2"><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-org641d579" class="outline-4">
|
||||
<h4 id="org641d579"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga8b05fd" class="outline-4">
|
||||
<h4 id="orga8b05fd"><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-org37a587c" class="outline-2">
|
||||
<h2 id="org37a587c"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org9052c9d" class="outline-2">
|
||||
<h2 id="org9052c9d"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org8306e83" class="outline-3">
|
||||
<h3 id="org8306e83"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgc5d81ce" class="outline-3">
|
||||
<h3 id="orgc5d81ce"><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="org83b8d3d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgedf5dcf" 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-org33f34c4" class="outline-4">
|
||||
<h4 id="org33f34c4"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6043380" class="outline-4">
|
||||
<h4 id="org6043380"><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-orge517a90" class="outline-4">
|
||||
<h4 id="orge517a90"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga595f6e" class="outline-4">
|
||||
<h4 id="orga595f6e"><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-orgf163c5d" class="outline-4">
|
||||
<h4 id="orgf163c5d"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga880fda" class="outline-4">
|
||||
<h4 id="orga880fda"><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-org7815c2f" class="outline-4">
|
||||
<h4 id="org7815c2f"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgada5849" class="outline-4">
|
||||
<h4 id="orgada5849"><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-orgc42ef5b" class="outline-2">
|
||||
<h2 id="orgc42ef5b"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgcb18ff6" class="outline-2">
|
||||
<h2 id="orgcb18ff6"><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-org5c25bfc" class="outline-3">
|
||||
<h3 id="org5c25bfc"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org198e394" class="outline-3">
|
||||
<h3 id="org198e394"><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="orgb53b94c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf841d33" 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-org1bb8def" class="outline-4">
|
||||
<h4 id="org1bb8def"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org204cdce" class="outline-4">
|
||||
<h4 id="org204cdce"><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-orgc4c77c3" class="outline-4">
|
||||
<h4 id="orgc4c77c3"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb53b018" class="outline-4">
|
||||
<h4 id="orgb53b018"><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-org64569f7" class="outline-4">
|
||||
<h4 id="org64569f7"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9947368" class="outline-4">
|
||||
<h4 id="org9947368"><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-org3c6ebf0" class="outline-4">
|
||||
<h4 id="org3c6ebf0"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf0315a2" class="outline-4">
|
||||
<h4 id="orgf0315a2"><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-orge151dc1" class="outline-2">
|
||||
<h2 id="orge151dc1"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgab81e07" class="outline-2">
|
||||
<h2 id="orgab81e07"><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-orgf249d10" class="outline-3">
|
||||
<h3 id="orgf249d10"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org79a20ec" class="outline-3">
|
||||
<h3 id="org79a20ec"><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="org9c87efb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org15b0c84" 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-org98ec0cc" class="outline-4">
|
||||
<h4 id="org98ec0cc"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4f58094" class="outline-4">
|
||||
<h4 id="org4f58094"><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-orgb7e7949" class="outline-4">
|
||||
<h4 id="orgb7e7949"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org57f2bd8" class="outline-4">
|
||||
<h4 id="org57f2bd8"><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-orgc8c39e7" class="outline-4">
|
||||
<h4 id="orgc8c39e7"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org531523d" class="outline-4">
|
||||
<h4 id="org531523d"><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-org4f8072b" class="outline-4">
|
||||
<h4 id="org4f8072b"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgd27c8e0" class="outline-4">
|
||||
<h4 id="orgd27c8e0"><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-org20aa5e1" class="outline-2">
|
||||
<h2 id="org20aa5e1"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org4b0930f" class="outline-2">
|
||||
<h2 id="org4b0930f"><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-orgb519e14" class="outline-3">
|
||||
<h3 id="orgb519e14"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgeffbf42" class="outline-3">
|
||||
<h3 id="orgeffbf42"><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="org4a5c506" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf830fc2" 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-orgeb43155" class="outline-4">
|
||||
<h4 id="orgeb43155"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3328bd8" class="outline-4">
|
||||
<h4 id="org3328bd8"><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-org860605b" class="outline-4">
|
||||
<h4 id="org860605b"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org465290c" class="outline-4">
|
||||
<h4 id="org465290c"><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-org55e7e07" class="outline-4">
|
||||
<h4 id="org55e7e07"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf1be1f2" class="outline-4">
|
||||
<h4 id="orgf1be1f2"><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-org0779d1e" class="outline-4">
|
||||
<h4 id="org0779d1e"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge2a740c" class="outline-4">
|
||||
<h4 id="orge2a740c"><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-org363057d" class="outline-2">
|
||||
<h2 id="org363057d"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orga61492e" class="outline-2">
|
||||
<h2 id="orga61492e"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:49 -->
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -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="#org9a89ad6">1. CHBrClF</a>
|
||||
<li><a href="#org9339189">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org4b18ec3">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgac0eb15">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org9649c7d">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org0615ccb">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org452e9ad">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4246ddc">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf185034">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgefb903d">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga395716">2. N2</a>
|
||||
<li><a href="#orgb4aa2f7">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgc080369">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org547f9d3">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7f904c9">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org7779d5a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3760603">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgbad08d4">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a89ad6" class="outline-2">
|
||||
<h2 id="org9a89ad6"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org9339189" class="outline-2">
|
||||
<h2 id="org9339189"><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-org4b18ec3" class="outline-3">
|
||||
<h3 id="org4b18ec3"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org452e9ad" class="outline-3">
|
||||
<h3 id="org452e9ad"><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-orgac0eb15" class="outline-3">
|
||||
<h3 id="orgac0eb15"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org4246ddc" class="outline-3">
|
||||
<h3 id="org4246ddc"><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-org9649c7d" class="outline-3">
|
||||
<h3 id="org9649c7d"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf185034" class="outline-3">
|
||||
<h3 id="orgf185034"><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-org0615ccb" class="outline-3">
|
||||
<h3 id="org0615ccb"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgefb903d" class="outline-3">
|
||||
<h3 id="orgefb903d"><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-orga395716" class="outline-2">
|
||||
<h2 id="orga395716"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgb4aa2f7" class="outline-2">
|
||||
<h2 id="orgb4aa2f7"><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-orgc080369" class="outline-3">
|
||||
<h3 id="orgc080369"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org7779d5a" class="outline-3">
|
||||
<h3 id="org7779d5a"><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-org547f9d3" class="outline-3">
|
||||
<h3 id="org547f9d3"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org3760603" class="outline-3">
|
||||
<h3 id="org3760603"><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-org7f904c9" class="outline-3">
|
||||
<h3 id="org7f904c9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgbad08d4" class="outline-3">
|
||||
<h3 id="orgbad08d4"><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: 2022-01-31 Mon 15:49</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -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="#org5e2e7ed">1. Local functions</a>
|
||||
<li><a href="#orgd205bf6">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org161f274">1.1. Open file</a></li>
|
||||
<li><a href="#org1e68176">1.2. Electron</a></li>
|
||||
<li><a href="#org5a465df">1.3. Nucleus</a>
|
||||
<li><a href="#org04e3c70">1.1. Open file</a></li>
|
||||
<li><a href="#org81cb3c2">1.2. Electron</a></li>
|
||||
<li><a href="#org5cbb3fe">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbc3966">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5de562c">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org41adbe0">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orge15f7e3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1a4bdd1">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org7bd16e4">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d868d0">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org19a2307">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb015f4">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org7ad6475">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7ba37dd">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org1feccc4">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org2eca476">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org955bd03">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf24b6d3">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgea427df">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org0238360">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org4a69402">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org834f45d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga40b80a">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0931ce4">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgaaa150f">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org62014fd">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgdf5589f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orge8535c5">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org61ce2d3">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgc1bf50f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org03dc1ba">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgb93f637">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga1315fe">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6358d60">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org282440e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgd12a713">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb1356ba">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgfdba6ff">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1803316">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc868a46">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgaa727d8">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orga8eb2e9">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org0a92c70">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org7a58f63">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org9d935d1">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf278fdd">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org1fab460">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e778ca">2. Read everything</a></li>
|
||||
<li><a href="#orgd42a49a">3. Test</a>
|
||||
<li><a href="#orgb19634f">2. Read everything</a></li>
|
||||
<li><a href="#orgda8a2f1">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orge4defdd">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgb243eaf">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org0efa747">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7f1f47e">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgfefadc5">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org051eb6e">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org913d66e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org528bff0">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-org5e2e7ed" class="outline-2">
|
||||
<h2 id="org5e2e7ed"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgd205bf6" class="outline-2">
|
||||
<h2 id="orgd205bf6"><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-org161f274" class="outline-3">
|
||||
<h3 id="org161f274"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org04e3c70" class="outline-3">
|
||||
<h3 id="org04e3c70"><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-org1e68176" class="outline-3">
|
||||
<h3 id="org1e68176"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org81cb3c2" class="outline-3">
|
||||
<h3 id="org81cb3c2"><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-org5a465df" class="outline-3">
|
||||
<h3 id="org5a465df"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org5cbb3fe" class="outline-3">
|
||||
<h3 id="org5cbb3fe"><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-orgfbc3966" class="outline-4">
|
||||
<h4 id="orgfbc3966"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orge15f7e3" class="outline-4">
|
||||
<h4 id="orge15f7e3"><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-org5de562c" class="outline-4">
|
||||
<h4 id="org5de562c"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org1a4bdd1" class="outline-4">
|
||||
<h4 id="org1a4bdd1"><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-org41adbe0" class="outline-4">
|
||||
<h4 id="org41adbe0"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org7bd16e4" class="outline-4">
|
||||
<h4 id="org7bd16e4"><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-org9d868d0" class="outline-3">
|
||||
<h3 id="org9d868d0"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org19a2307" class="outline-3">
|
||||
<h3 id="org19a2307"><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-orgfb015f4" class="outline-4">
|
||||
<h4 id="orgfb015f4"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org62014fd" class="outline-4">
|
||||
<h4 id="org62014fd"><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-org7ad6475" class="outline-4">
|
||||
<h4 id="org7ad6475"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgdf5589f" class="outline-4">
|
||||
<h4 id="orgdf5589f"><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-org7ba37dd" class="outline-4">
|
||||
<h4 id="org7ba37dd"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orge8535c5" class="outline-4">
|
||||
<h4 id="orge8535c5"><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-org1feccc4" class="outline-4">
|
||||
<h4 id="org1feccc4"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org61ce2d3" class="outline-4">
|
||||
<h4 id="org61ce2d3"><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-org2eca476" class="outline-4">
|
||||
<h4 id="org2eca476"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgc1bf50f" class="outline-4">
|
||||
<h4 id="orgc1bf50f"><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">{
|
||||
@ -834,8 +834,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org955bd03" class="outline-4">
|
||||
<h4 id="org955bd03"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org03dc1ba" class="outline-4">
|
||||
<h4 id="org03dc1ba"><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">{
|
||||
@ -920,8 +920,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf24b6d3" class="outline-4">
|
||||
<h4 id="orgf24b6d3"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgb93f637" class="outline-4">
|
||||
<h4 id="orgb93f637"><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">{
|
||||
@ -966,8 +966,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea427df" class="outline-4">
|
||||
<h4 id="orgea427df"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orga1315fe" class="outline-4">
|
||||
<h4 id="orga1315fe"><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">{
|
||||
@ -1051,8 +1051,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0238360" class="outline-4">
|
||||
<h4 id="org0238360"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org6358d60" class="outline-4">
|
||||
<h4 id="org6358d60"><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">{
|
||||
@ -1132,8 +1132,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a69402" class="outline-4">
|
||||
<h4 id="org4a69402"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org282440e" class="outline-4">
|
||||
<h4 id="org282440e"><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">{
|
||||
@ -1178,8 +1178,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org834f45d" class="outline-4">
|
||||
<h4 id="org834f45d"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgd12a713" class="outline-4">
|
||||
<h4 id="orgd12a713"><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">{
|
||||
@ -1224,8 +1224,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga40b80a" class="outline-4">
|
||||
<h4 id="orga40b80a"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgb1356ba" class="outline-4">
|
||||
<h4 id="orgb1356ba"><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">{
|
||||
@ -1270,8 +1270,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0931ce4" class="outline-4">
|
||||
<h4 id="org0931ce4"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgfdba6ff" class="outline-4">
|
||||
<h4 id="orgfdba6ff"><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">{
|
||||
@ -1316,8 +1316,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaa150f" class="outline-4">
|
||||
<h4 id="orgaaa150f"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org1803316" class="outline-4">
|
||||
<h4 id="org1803316"><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">{
|
||||
@ -1372,8 +1372,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc868a46" class="outline-3">
|
||||
<h3 id="orgc868a46"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgaa727d8" class="outline-3">
|
||||
<h3 id="orgaa727d8"><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.
|
||||
@ -1399,8 +1399,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8eb2e9" class="outline-4">
|
||||
<h4 id="orga8eb2e9"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org7a58f63" class="outline-4">
|
||||
<h4 id="org7a58f63"><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;
|
||||
@ -1423,8 +1423,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a92c70" class="outline-4">
|
||||
<h4 id="org0a92c70"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org9d935d1" class="outline-4">
|
||||
<h4 id="org9d935d1"><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">{
|
||||
@ -1473,12 +1473,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf278fdd" class="outline-3">
|
||||
<h3 id="orgf278fdd"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org1fab460" class="outline-3">
|
||||
<h3 id="org1fab460"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0e778ca" class="outline-2">
|
||||
<h2 id="org0e778ca"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgb19634f" class="outline-2">
|
||||
<h2 id="orgb19634f"><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> <span style="color: #0000ff;">qmckl_trexio_read</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;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1559,8 +1559,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd42a49a" class="outline-2">
|
||||
<h2 id="orgd42a49a"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgda8a2f1" class="outline-2">
|
||||
<h2 id="orgda8a2f1"><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
|
||||
@ -1594,8 +1594,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4defdd" class="outline-4">
|
||||
<h4 id="orge4defdd"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgfefadc5" class="outline-4">
|
||||
<h4 id="orgfefadc5"><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>);
|
||||
@ -1613,8 +1613,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb243eaf" class="outline-4">
|
||||
<h4 id="orgb243eaf"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org051eb6e" class="outline-4">
|
||||
<h4 id="org051eb6e"><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>);
|
||||
@ -1654,8 +1654,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0efa747" class="outline-4">
|
||||
<h4 id="org0efa747"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org913d66e" class="outline-4">
|
||||
<h4 id="org913d66e"><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>);
|
||||
@ -1763,8 +1763,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f1f47e" class="outline-4">
|
||||
<h4 id="org7f1f47e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org528bff0" class="outline-4">
|
||||
<h4 id="org528bff0"><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>);
|
||||
@ -1794,7 +1794,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-31 Mon 15:48 -->
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -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="#org25ba1c5">1. Verificarlo probes</a>
|
||||
<li><a href="#orgef76afb">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org9531ff5">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1be8761">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgb275eb8">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org4eb7fd6">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org11cc4c0">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd18c516">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org823dd4a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org17c693c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org1422586">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc5df450">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="#orgd767d18">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org2a390f1">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25ba1c5" class="outline-2">
|
||||
<h2 id="org25ba1c5"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgef76afb" class="outline-2">
|
||||
<h2 id="orgef76afb"><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-org9531ff5" class="outline-3">
|
||||
<h3 id="org9531ff5"><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-orgd18c516" class="outline-3">
|
||||
<h3 id="orgd18c516"><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-org1be8761" class="outline-3">
|
||||
<h3 id="org1be8761"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org823dd4a" class="outline-3">
|
||||
<h3 id="org823dd4a"><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-orgb275eb8" class="outline-3">
|
||||
<h3 id="orgb275eb8"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org17c693c" class="outline-3">
|
||||
<h3 id="org17c693c"><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-org4eb7fd6" class="outline-3">
|
||||
<h3 id="org4eb7fd6"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org1422586" class="outline-3">
|
||||
<h3 id="org1422586"><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-org11cc4c0" class="outline-3">
|
||||
<h3 id="org11cc4c0"><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-orgc5df450" class="outline-3">
|
||||
<h3 id="orgc5df450"><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-orgd767d18" class="outline-2">
|
||||
<h2 id="orgd767d18"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org2a390f1" class="outline-2">
|
||||
<h2 id="org2a390f1"><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: 2022-01-31 Mon 15:48</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user