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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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<!-- 2022-03-01 Tue 13:18 -->
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<!-- 2022-03-02 Wed 08:15 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -361,7 +361,7 @@ and bug reports should be submitted at
|
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2022-03-01 Tue 13:18</p>
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||||
<p class="date">Created: 2022-03-02 Wed 08:15</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-03-01 Tue 13:18 -->
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<!-- 2022-03-02 Wed 08:14 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga739b9e">1. Installing QMCkl</a>
|
||||
<li><a href="#org0bb2b96">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org6516107">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org7aed31a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orga940568">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orga6c0fea">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
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||||
</li>
|
||||
<li><a href="#org9d297d1">2. Using QMCkl</a></li>
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||||
<li><a href="#org736d93c">3. Developing in QMCkl</a>
|
||||
<li><a href="#orge8604f3">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgaf2793d">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org486d56e">3.1. Literate programming</a></li>
|
||||
<li><a href="#org70bda7b">3.2. Source code editing</a></li>
|
||||
<li><a href="#org471352f">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org0d24931">3.4. Coding rules</a></li>
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||||
<li><a href="#org0e596eb">3.5. Design of the library</a></li>
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||||
<li><a href="#org4966eea">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgbdf801f">3.7. Application programming interface</a></li>
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<li><a href="#org8edfb0e">3.8. Global state</a></li>
|
||||
<li><a href="#org60a80d2">3.9. Headers</a></li>
|
||||
<li><a href="#org255aa79">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org129fd78">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgedd1fab">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgbca7d4e">3.13. Algorithms</a></li>
|
||||
<li><a href="#org4c85769">3.1. Literate programming</a></li>
|
||||
<li><a href="#orga4eb473">3.2. Source code editing</a></li>
|
||||
<li><a href="#org830315e">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org79547fc">3.4. Coding rules</a></li>
|
||||
<li><a href="#org1c07809">3.5. Design of the library</a></li>
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||||
<li><a href="#org6833154">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org1e58781">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgaab09c1">3.8. Global state</a></li>
|
||||
<li><a href="#org534de5c">3.9. Headers</a></li>
|
||||
<li><a href="#org92dcae5">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org9dadeb0">3.11. High-level functions</a></li>
|
||||
<li><a href="#org8cdce94">3.12. Numerical precision</a></li>
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||||
<li><a href="#org86591c5">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-orga739b9e" class="outline-2">
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||||
<h2 id="orga739b9e"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org0bb2b96" class="outline-2">
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||||
<h2 id="org0bb2b96"><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-org6516107" class="outline-3">
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||||
<h3 id="org6516107"><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-orga940568" class="outline-3">
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||||
<h3 id="orga940568"><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-org7aed31a" class="outline-3">
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<h3 id="org7aed31a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orga6c0fea" class="outline-3">
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||||
<h3 id="orga6c0fea"><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-org9d297d1" class="outline-2">
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<h2 id="org9d297d1"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orge8604f3" class="outline-2">
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<h2 id="orge8604f3"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
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||||
<div id="outline-container-org736d93c" class="outline-2">
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<h2 id="org736d93c"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgaf2793d" class="outline-2">
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<h2 id="orgaf2793d"><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-org486d56e" class="outline-3">
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<h3 id="org486d56e"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org4c85769" class="outline-3">
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<h3 id="org4c85769"><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-org70bda7b" class="outline-3">
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<h3 id="org70bda7b"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orga4eb473" class="outline-3">
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||||
<h3 id="orga4eb473"><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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||||
<div id="outline-container-org471352f" class="outline-3">
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<h3 id="org471352f"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org830315e" class="outline-3">
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<h3 id="org830315e"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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</div>
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||||
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<div id="outline-container-org0d24931" class="outline-3">
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||||
<h3 id="org0d24931"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org79547fc" class="outline-3">
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||||
<h3 id="org79547fc"><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
|
||||
@ -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-org0e596eb" class="outline-3">
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||||
<h3 id="org0e596eb"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org1c07809" class="outline-3">
|
||||
<h3 id="org1c07809"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org4966eea" class="outline-3">
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||||
<h3 id="org4966eea"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org6833154" class="outline-3">
|
||||
<h3 id="org6833154"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orgbdf801f" class="outline-3">
|
||||
<h3 id="orgbdf801f"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org1e58781" class="outline-3">
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||||
<h3 id="org1e58781"><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-org8edfb0e" class="outline-3">
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<h3 id="org8edfb0e"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgaab09c1" class="outline-3">
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||||
<h3 id="orgaab09c1"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
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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
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||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org245b79e">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org7352228">=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-org60a80d2" class="outline-3">
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||||
<h3 id="org60a80d2"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org534de5c" class="outline-3">
|
||||
<h3 id="org534de5c"><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-org255aa79" class="outline-3">
|
||||
<h3 id="org255aa79"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org92dcae5" class="outline-3">
|
||||
<h3 id="org92dcae5"><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="#org245b79e"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org7352228"><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-org129fd78" class="outline-3">
|
||||
<h3 id="org129fd78"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org9dadeb0" class="outline-3">
|
||||
<h3 id="org9dadeb0"><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-orgedd1fab" class="outline-3">
|
||||
<h3 id="orgedd1fab"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org8cdce94" class="outline-3">
|
||||
<h3 id="org8cdce94"><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="#org245b79e"><code>context</code></a> variable.
|
||||
specified in the <a href="#org7352228"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbca7d4e" class="outline-3">
|
||||
<h3 id="orgbca7d4e"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org86591c5" class="outline-3">
|
||||
<h3 id="org86591c5"><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: 2022-03-01 Tue 13:18</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
176
qmckl_ao.html
176
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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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>
|
||||
@ -333,52 +333,52 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0a0e6e9">1. Introduction</a></li>
|
||||
<li><a href="#orge33190b">2. Context</a>
|
||||
<li><a href="#org3767521">1. Introduction</a></li>
|
||||
<li><a href="#orgb7469f4">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8ddf007">2.1. Constant data</a>
|
||||
<li><a href="#orgb34fa4e">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org4cf683c">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org65761b5">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgce98eec">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org856bb18">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org51527ab">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgdb7fbd2">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3661052">2.1.2. Access functions</a>
|
||||
<li><a href="#orgd2dee95">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org348431f">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org640fa63">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgaec29da">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org0bc94dc">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ca0743">2.2. Computed data</a>
|
||||
<li><a href="#orgfe112cf">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org8a5b0b8">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org0abead7">2.2.2. HPC-specific data structures</a></li>
|
||||
<li><a href="#org9d1cfd2">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org11c45ba">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orge03f69d">2.2.2. HPC-specific data structures</a></li>
|
||||
<li><a href="#org45fe522">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf7b272">3. Radial part</a>
|
||||
<li><a href="#orgbe76846">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2570a0c">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org514340e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org11f3c4e">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org21eea6e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org139bedc">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgc4d2532">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6bbc8e">4. Polynomial part</a>
|
||||
<li><a href="#orgdf5e962">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orga6acac6">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org9c55827">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgabe85b8">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org7b7889a">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ba533f">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org57b0d30">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org44f1ec2">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org743614d">5.2. HPC version</a></li>
|
||||
<li><a href="#orge8c6257">5.3. Interfaces</a></li>
|
||||
<li><a href="#org5039803">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5606bee">5.2. HPC version</a></li>
|
||||
<li><a href="#orgbfee7aa">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -388,8 +388,8 @@ for the JavaScript code in this tag.
|
||||
B
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org0a0e6e9" class="outline-2">
|
||||
<h2 id="org0a0e6e9"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org3767521" class="outline-2">
|
||||
<h2 id="org3767521"><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
|
||||
@ -442,19 +442,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge33190b" class="outline-2">
|
||||
<h2 id="orge33190b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgb7469f4" class="outline-2">
|
||||
<h2 id="orgb7469f4"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8ddf007" class="outline-3">
|
||||
<h3 id="org8ddf007"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgb34fa4e" class="outline-3">
|
||||
<h3 id="orgb34fa4e"><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="org024741b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e5904a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -628,7 +628,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org53b281c"><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="org7bb70e7"><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>,
|
||||
@ -665,7 +665,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9f5db48"><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="org693649f"><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>);
|
||||
|
||||
@ -703,17 +703,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cf683c" class="outline-4">
|
||||
<h4 id="org4cf683c"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org65761b5" class="outline-4">
|
||||
<h4 id="org65761b5"><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="#orge33190b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb7469f4">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce98eec" class="outline-5">
|
||||
<h5 id="orgce98eec"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org51527ab" class="outline-5">
|
||||
<h5 id="org51527ab"><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
|
||||
@ -837,8 +837,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org856bb18" class="outline-5">
|
||||
<h5 id="org856bb18"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgdb7fbd2" class="outline-5">
|
||||
<h5 id="orgdb7fbd2"><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>
|
||||
@ -1021,17 +1021,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3661052" class="outline-4">
|
||||
<h4 id="org3661052"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgd2dee95" class="outline-4">
|
||||
<h4 id="orgd2dee95"><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="#orge33190b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb7469f4">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org348431f" class="outline-5">
|
||||
<h5 id="org348431f"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgaec29da" class="outline-5">
|
||||
<h5 id="orgaec29da"><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>
|
||||
@ -1153,8 +1153,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org640fa63" class="outline-5">
|
||||
<h5 id="org640fa63"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org0bc94dc" class="outline-5">
|
||||
<h5 id="org0bc94dc"><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>
|
||||
@ -1338,8 +1338,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ca0743" class="outline-3">
|
||||
<h3 id="org4ca0743"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgfe112cf" class="outline-3">
|
||||
<h3 id="orgfe112cf"><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:
|
||||
@ -1402,8 +1402,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a5b0b8" class="outline-4">
|
||||
<h4 id="org8a5b0b8"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org11c45ba" class="outline-4">
|
||||
<h4 id="org11c45ba"><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
|
||||
@ -1417,8 +1417,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0abead7" class="outline-4">
|
||||
<h4 id="org0abead7"><span class="section-number-4">2.2.2</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orge03f69d" class="outline-4">
|
||||
<h4 id="orge03f69d"><span class="section-number-4">2.2.2</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1448,8 +1448,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d1cfd2" class="outline-4">
|
||||
<h4 id="org9d1cfd2"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org45fe522" class="outline-4">
|
||||
<h4 id="org45fe522"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1462,7 +1462,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org514340e">3.2</a>.
|
||||
See section <a href="#org139bedc">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1475,7 +1475,7 @@ See section <a href="#org514340e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org11f3c4e">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgc4d2532">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1489,7 +1489,7 @@ evaluated at the current coordinates. See section <a href="#org11f3c4e">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="#org3ba533f">5</a>.
|
||||
See section <a href="#org57b0d30">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1508,12 +1508,12 @@ Uses the give array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf7b272" class="outline-2">
|
||||
<h2 id="orgdf7b272"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgbe76846" class="outline-2">
|
||||
<h2 id="orgbe76846"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2570a0c" class="outline-3">
|
||||
<h3 id="org2570a0c"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org21eea6e" class="outline-3">
|
||||
<h3 id="org21eea6e"><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
|
||||
@ -1684,10 +1684,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org514340e" class="outline-3">
|
||||
<h3 id="org514340e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org139bedc" class="outline-3">
|
||||
<h3 id="org139bedc"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgc95b292" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74bba92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1846,10 +1846,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11f3c4e" class="outline-3">
|
||||
<h3 id="org11f3c4e"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgc4d2532" class="outline-3">
|
||||
<h3 id="orgc4d2532"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgffee919" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadada0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2101,8 +2101,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6bbc8e" class="outline-2">
|
||||
<h2 id="orgb6bbc8e"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgdf5e962" class="outline-2">
|
||||
<h2 id="orgdf5e962"><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
|
||||
@ -2122,8 +2122,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6acac6" class="outline-3">
|
||||
<h3 id="orga6acac6"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgabe85b8" class="outline-3">
|
||||
<h3 id="orgabe85b8"><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>
|
||||
@ -2135,7 +2135,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgf7ee181" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadb4f78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2273,8 +2273,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c55827" class="outline-3">
|
||||
<h3 id="org9c55827"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org7b7889a" class="outline-3">
|
||||
<h3 id="org7b7889a"><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 \(\mathbf{R}_i\)
|
||||
@ -2319,7 +2319,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgca5a37d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga71f167" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3083,15 +3083,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ba533f" class="outline-2">
|
||||
<h2 id="org3ba533f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org57b0d30" class="outline-2">
|
||||
<h2 id="org57b0d30"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44f1ec2" class="outline-3">
|
||||
<h3 id="org44f1ec2"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-org5039803" class="outline-3">
|
||||
<h3 id="org5039803"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="org849257f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9881bf5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3356,10 +3356,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org743614d" class="outline-3">
|
||||
<h3 id="org743614d"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-org5606bee" class="outline-3">
|
||||
<h3 id="org5606bee"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="orgddefee4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2b00dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3517,8 +3517,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8c6257" class="outline-3">
|
||||
<h3 id="orge8c6257"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-orgbfee7aa" class="outline-3">
|
||||
<h3 id="orgbfee7aa"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -3570,7 +3570,7 @@ 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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_blas.html
150
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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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>
|
||||
@ -333,48 +333,48 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf5036f0">-</a></li>
|
||||
<li><a href="#org90db72f">1. Data types</a>
|
||||
<li><a href="#org3af809e">-</a></li>
|
||||
<li><a href="#org91bd427">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org2845a0e">1.1. Vector</a></li>
|
||||
<li><a href="#orgf5ba52d">1.2. Matrix</a></li>
|
||||
<li><a href="#org7d77a37">1.3. Tensor</a></li>
|
||||
<li><a href="#org78911c8">1.4. Reshaping</a>
|
||||
<li><a href="#org5007a9f">1.1. Vector</a></li>
|
||||
<li><a href="#org85dfdec">1.2. Matrix</a></li>
|
||||
<li><a href="#org81c15f9">1.3. Tensor</a></li>
|
||||
<li><a href="#org65adce4">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org996b075">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orge742656">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org931585a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org61cd0eb">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgef931cb">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orge9a94ff">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgbc4be84">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org7453c52">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org4508521">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orge32be4f">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org16dc0fd">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org399cc26">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org128e113">1.5. Access macros</a></li>
|
||||
<li><a href="#orgfe76d5f">1.6. Set all elements</a>
|
||||
<li><a href="#org1a4b747">1.5. Access macros</a></li>
|
||||
<li><a href="#orgc0de0e8">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orge67c49a">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7edc277">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org68a60f7">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org719fdee">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7bd5003">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org0dc9b25">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbde5cab">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org0b2cb43">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9973827">2. Matrix operations</a>
|
||||
<li><a href="#org2ce6c06">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org66ea7ab">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org40a7af5">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org41bebf6">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf6b2199">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org4e71cd0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org0a057e9">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5e8a1ce">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org828bf99">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5036f0" class="outline-2">
|
||||
<h2 id="orgf5036f0">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf5036f0">
|
||||
<div id="outline-container-org3af809e" class="outline-2">
|
||||
<h2 id="org3af809e">-</h2>
|
||||
<div class="outline-text-2" id="text-org3af809e">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -388,12 +388,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90db72f" class="outline-2">
|
||||
<h2 id="org90db72f"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org91bd427" class="outline-2">
|
||||
<h2 id="org91bd427"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2845a0e" class="outline-3">
|
||||
<h3 id="org2845a0e"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org5007a9f" class="outline-3">
|
||||
<h3 id="org5007a9f"><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">
|
||||
|
||||
@ -447,8 +447,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5ba52d" class="outline-3">
|
||||
<h3 id="orgf5ba52d"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org85dfdec" class="outline-3">
|
||||
<h3 id="org85dfdec"><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">
|
||||
|
||||
@ -508,8 +508,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d77a37" class="outline-3">
|
||||
<h3 id="org7d77a37"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org81c15f9" class="outline-3">
|
||||
<h3 id="org81c15f9"><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">
|
||||
|
||||
@ -576,16 +576,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78911c8" class="outline-3">
|
||||
<h3 id="org78911c8"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org65adce4" class="outline-3">
|
||||
<h3 id="org65adce4"><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-org996b075" class="outline-4">
|
||||
<h4 id="org996b075"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgbc4be84" class="outline-4">
|
||||
<h4 id="orgbc4be84"><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>
|
||||
@ -601,8 +601,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge742656" class="outline-4">
|
||||
<h4 id="orge742656"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org7453c52" class="outline-4">
|
||||
<h4 id="org7453c52"><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>
|
||||
@ -618,8 +618,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org931585a" class="outline-4">
|
||||
<h4 id="org931585a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org4508521" class="outline-4">
|
||||
<h4 id="org4508521"><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>
|
||||
@ -633,8 +633,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61cd0eb" class="outline-4">
|
||||
<h4 id="org61cd0eb"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orge32be4f" class="outline-4">
|
||||
<h4 id="orge32be4f"><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>
|
||||
@ -650,8 +650,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef931cb" class="outline-4">
|
||||
<h4 id="orgef931cb"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org16dc0fd" class="outline-4">
|
||||
<h4 id="org16dc0fd"><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>
|
||||
@ -665,8 +665,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9a94ff" class="outline-4">
|
||||
<h4 id="orge9a94ff"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org399cc26" class="outline-4">
|
||||
<h4 id="org399cc26"><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>
|
||||
@ -683,8 +683,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org128e113" class="outline-3">
|
||||
<h3 id="org128e113"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org1a4b747" class="outline-3">
|
||||
<h3 id="org1a4b747"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -708,12 +708,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe76d5f" class="outline-3">
|
||||
<h3 id="orgfe76d5f"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgc0de0e8" class="outline-3">
|
||||
<h3 id="orgc0de0e8"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-orge67c49a" class="outline-4">
|
||||
<h4 id="orge67c49a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org719fdee" class="outline-4">
|
||||
<h4 id="org719fdee"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -723,8 +723,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7edc277" class="outline-4">
|
||||
<h4 id="org7edc277"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org7bd5003" class="outline-4">
|
||||
<h4 id="org7bd5003"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -734,8 +734,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68a60f7" class="outline-4">
|
||||
<h4 id="org68a60f7"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org0dc9b25" class="outline-4">
|
||||
<h4 id="org0dc9b25"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -746,8 +746,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbde5cab" class="outline-3">
|
||||
<h3 id="orgbde5cab"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org0b2cb43" class="outline-3">
|
||||
<h3 id="org0b2cb43"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -830,12 +830,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9973827" class="outline-2">
|
||||
<h2 id="org9973827"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org2ce6c06" class="outline-2">
|
||||
<h2 id="org2ce6c06"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org66ea7ab" class="outline-3">
|
||||
<h3 id="org66ea7ab"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org4e71cd0" class="outline-3">
|
||||
<h3 id="org4e71cd0"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -847,7 +847,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgdf87262" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb1fc51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40a7af5" class="outline-3">
|
||||
<h3 id="org40a7af5"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org0a057e9" class="outline-3">
|
||||
<h3 id="org0a057e9"><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 using the <code>qmckl_matrix</code> data type:
|
||||
@ -1019,7 +1019,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org60b0ecd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdfa995c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1113,8 +1113,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41bebf6" class="outline-3">
|
||||
<h3 id="org41bebf6"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org5e8a1ce" class="outline-3">
|
||||
<h3 id="org5e8a1ce"><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
|
||||
@ -1132,7 +1132,7 @@ 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="orgeb53f49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58c2248" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6b2199" class="outline-3">
|
||||
<h3 id="orgf6b2199"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org828bf99" class="outline-3">
|
||||
<h3 id="org828bf99"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1392,7 +1392,7 @@ 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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#org40b2a1b">1. Context handling</a>
|
||||
<li><a href="#org2821fd3">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org5bfe3c4">1.1. Data structure</a></li>
|
||||
<li><a href="#org76a3227">1.2. Creation</a></li>
|
||||
<li><a href="#org0d25dc3">1.3. Locking</a></li>
|
||||
<li><a href="#org93fe285">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org1af5f62">1.5. Destroy</a></li>
|
||||
<li><a href="#org77f002c">1.1. Data structure</a></li>
|
||||
<li><a href="#org7e3538a">1.2. Creation</a></li>
|
||||
<li><a href="#orgfa54ceb">1.3. Locking</a></li>
|
||||
<li><a href="#orgb8ce2dc">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgfd6eaca">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40b2a1b" class="outline-2">
|
||||
<h2 id="org40b2a1b"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org2821fd3" class="outline-2">
|
||||
<h2 id="org2821fd3"><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="orgf3649a8"><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="org71e97fc"><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-org5bfe3c4" class="outline-3">
|
||||
<h3 id="org5bfe3c4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org77f002c" class="outline-3">
|
||||
<h3 id="org77f002c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org76a3227"><code>qmckl_context_create</code></a> <a href="#org1af5f62"><code>qmckl_context_destroy</code></a> and <a href="#org93fe285"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org7e3538a"><code>qmckl_context_create</code></a> <a href="#orgfd6eaca"><code>qmckl_context_destroy</code></a> and <a href="#orgb8ce2dc"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76a3227" class="outline-3">
|
||||
<h3 id="org76a3227"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org7e3538a" class="outline-3">
|
||||
<h3 id="org7e3538a"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0d25dc3" class="outline-3">
|
||||
<h3 id="org0d25dc3"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgfa54ceb" class="outline-3">
|
||||
<h3 id="orgfa54ceb"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org93fe285" class="outline-3">
|
||||
<h3 id="org93fe285"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgb8ce2dc" class="outline-3">
|
||||
<h3 id="orgb8ce2dc"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1af5f62" class="outline-3">
|
||||
<h3 id="org1af5f62"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgfd6eaca" class="outline-3">
|
||||
<h3 id="orgfd6eaca"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:18 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#org82a8049">1. Context</a>
|
||||
<li><a href="#orgb68f750">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2016dc8">1.1. Data structure</a></li>
|
||||
<li><a href="#org1e201ca">1.2. Access functions</a></li>
|
||||
<li><a href="#org3b172c9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc870c03">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgdc67186">1.5. Test</a></li>
|
||||
<li><a href="#org8d3fd78">1.1. Data structure</a></li>
|
||||
<li><a href="#org4c7f5fc">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb05b34b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga792515">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org9df923b">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1659749">2. Computation</a>
|
||||
<li><a href="#orgd2c435b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb20dc0d">2.1. Determinant matrix</a>
|
||||
<li><a href="#orga921239">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org253581d">2.1.1. Get</a></li>
|
||||
<li><a href="#org6e50a47">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4729716">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org89131be">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd722948">2.1.5. Test</a></li>
|
||||
<li><a href="#orgdbeec6d">2.1.1. Get</a></li>
|
||||
<li><a href="#org8da7178">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7165f12">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org9abb3eb">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org3994e13">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb0f2786">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org7692692">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org054f19d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc868e33">2.2.2. Provide</a></li>
|
||||
<li><a href="#org597a367">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org817e7aa">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org7c456b8">2.2.1. Get</a></li>
|
||||
<li><a href="#org2293762">2.2.2. Provide</a></li>
|
||||
<li><a href="#org70bd1f5">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb60d547">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-org82a8049" class="outline-2">
|
||||
<h2 id="org82a8049"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb68f750" class="outline-2">
|
||||
<h2 id="orgb68f750"><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-org2016dc8" class="outline-3">
|
||||
<h3 id="org2016dc8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8d3fd78" class="outline-3">
|
||||
<h3 id="org8d3fd78"><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-org1e201ca" class="outline-3">
|
||||
<h3 id="org1e201ca"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4c7f5fc" class="outline-3">
|
||||
<h3 id="org4c7f5fc"><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-org3b172c9" class="outline-3">
|
||||
<h3 id="org3b172c9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb05b34b" class="outline-3">
|
||||
<h3 id="orgb05b34b"><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-orgc870c03" class="outline-3">
|
||||
<h3 id="orgc870c03"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orga792515" class="outline-3">
|
||||
<h3 id="orga792515"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgdc67186" class="outline-3">
|
||||
<h3 id="orgdc67186"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org9df923b" class="outline-3">
|
||||
<h3 id="org9df923b"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1659749" class="outline-2">
|
||||
<h2 id="org1659749"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd2c435b" class="outline-2">
|
||||
<h2 id="orgd2c435b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb20dc0d" class="outline-3">
|
||||
<h3 id="orgb20dc0d"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orga921239" class="outline-3">
|
||||
<h3 id="orga921239"><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-org253581d" class="outline-4">
|
||||
<h4 id="org253581d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdbeec6d" class="outline-4">
|
||||
<h4 id="orgdbeec6d"><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-org6e50a47" class="outline-4">
|
||||
<h4 id="org6e50a47"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8da7178" class="outline-4">
|
||||
<h4 id="org8da7178"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4729716" class="outline-4">
|
||||
<h4 id="org4729716"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org7165f12" class="outline-4">
|
||||
<h4 id="org7165f12"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgf834316" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfee295c" 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-org89131be" class="outline-4">
|
||||
<h4 id="org89131be"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org9abb3eb" class="outline-4">
|
||||
<h4 id="org9abb3eb"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orge8f8763" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org83591d6" 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-orgd722948" class="outline-4">
|
||||
<h4 id="orgd722948"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org3994e13" class="outline-4">
|
||||
<h4 id="org3994e13"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0f2786" class="outline-3">
|
||||
<h3 id="orgb0f2786"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org7692692" class="outline-3">
|
||||
<h3 id="org7692692"><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-org054f19d" class="outline-4">
|
||||
<h4 id="org054f19d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7c456b8" class="outline-4">
|
||||
<h4 id="org7c456b8"><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-orgc868e33" class="outline-4">
|
||||
<h4 id="orgc868e33"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2293762" class="outline-4">
|
||||
<h4 id="org2293762"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org597a367" class="outline-4">
|
||||
<h4 id="org597a367"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org70bd1f5" class="outline-4">
|
||||
<h4 id="org70bd1f5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org2282f16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc04646a" 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-org817e7aa" class="outline-4">
|
||||
<h4 id="org817e7aa"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb60d547" class="outline-4">
|
||||
<h4 id="orgb60d547"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgda7388d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb055ab0" 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: 2022-03-01 Tue 13:18</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#org62acae4">1. Squared distance</a>
|
||||
<li><a href="#orga1daafa">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org73096de">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgfa0fabe">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9eb91e6">1.1.1. Performance</a></li>
|
||||
<li><a href="#org4b898ec">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org55abbdc">2. Distance</a>
|
||||
<li><a href="#org826e6ea">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe30306">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org375be70">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgafe0f0a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org96f3339">2.1.2. C header</a></li>
|
||||
<li><a href="#orge2f583d">2.1.3. Source</a></li>
|
||||
<li><a href="#orga6183a5">2.1.4. Performance</a></li>
|
||||
<li><a href="#org5f7338a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org30d0fe3">2.1.2. C header</a></li>
|
||||
<li><a href="#org0dcbeb2">2.1.3. Source</a></li>
|
||||
<li><a href="#org4051122">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5314d56">3. Rescaled Distance</a>
|
||||
<li><a href="#org3eb6f22">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb85bca7">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orga0db227">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf362380">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org75c2893">3.1.2. C header</a></li>
|
||||
<li><a href="#org7035493">3.1.3. Source</a></li>
|
||||
<li><a href="#org4c4e11e">3.1.4. Performance</a></li>
|
||||
<li><a href="#org788a589">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgff41a41">3.1.2. C header</a></li>
|
||||
<li><a href="#org92954c4">3.1.3. Source</a></li>
|
||||
<li><a href="#org2941fb9">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged1fc14">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org5722049">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org13e3361">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgc6359e9">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62acae4" class="outline-2">
|
||||
<h2 id="org62acae4"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orga1daafa" class="outline-2">
|
||||
<h2 id="orga1daafa"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org73096de" class="outline-3">
|
||||
<h3 id="org73096de"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgfa0fabe" class="outline-3">
|
||||
<h3 id="orgfa0fabe"><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="org7ff2ce7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9681de7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eb91e6" class="outline-4">
|
||||
<h4 id="org9eb91e6"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org4b898ec" class="outline-4">
|
||||
<h4 id="org4b898ec"><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-org55abbdc" class="outline-2">
|
||||
<h2 id="org55abbdc"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org826e6ea" class="outline-2">
|
||||
<h2 id="org826e6ea"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfe30306" class="outline-3">
|
||||
<h3 id="orgfe30306"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org375be70" class="outline-3">
|
||||
<h3 id="org375be70"><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="org2d34b88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1b125a" 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-orgafe0f0a" class="outline-4">
|
||||
<h4 id="orgafe0f0a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5f7338a" class="outline-4">
|
||||
<h4 id="org5f7338a"><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-org96f3339" class="outline-4">
|
||||
<h4 id="org96f3339"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org30d0fe3" class="outline-4">
|
||||
<h4 id="org30d0fe3"><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-orge2f583d" class="outline-4">
|
||||
<h4 id="orge2f583d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0dcbeb2" class="outline-4">
|
||||
<h4 id="org0dcbeb2"><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-orga6183a5" class="outline-4">
|
||||
<h4 id="orga6183a5"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4051122" class="outline-4">
|
||||
<h4 id="org4051122"><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-org5314d56" class="outline-2">
|
||||
<h2 id="org5314d56"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org3eb6f22" class="outline-2">
|
||||
<h2 id="org3eb6f22"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgb85bca7" class="outline-3">
|
||||
<h3 id="orgb85bca7"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orga0db227" class="outline-3">
|
||||
<h3 id="orga0db227"><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="orgd0f5d9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc68d7f" 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-orgf362380" class="outline-4">
|
||||
<h4 id="orgf362380"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org788a589" class="outline-4">
|
||||
<h4 id="org788a589"><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-org75c2893" class="outline-4">
|
||||
<h4 id="org75c2893"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgff41a41" class="outline-4">
|
||||
<h4 id="orgff41a41"><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-org7035493" class="outline-4">
|
||||
<h4 id="org7035493"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org92954c4" class="outline-4">
|
||||
<h4 id="org92954c4"><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-org4c4e11e" class="outline-4">
|
||||
<h4 id="org4c4e11e"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2941fb9" class="outline-4">
|
||||
<h4 id="org2941fb9"><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-orged1fc14" class="outline-2">
|
||||
<h2 id="orged1fc14"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org5722049" class="outline-2">
|
||||
<h2 id="org5722049"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org13e3361" class="outline-3">
|
||||
<h3 id="org13e3361"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgc6359e9" class="outline-3">
|
||||
<h3 id="orgc6359e9"><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="org9f2bd5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd178f38" 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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#org0bde364">1. Context</a>
|
||||
<li><a href="#org5594baa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9fc4303">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcd1f301">1.2. Access functions</a>
|
||||
<li><a href="#orgece5755">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf7c109d">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9a80e6c">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org1b7bda7">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org5e51a6d">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgd58faad">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgfd25f48">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org859d71e">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org0d7f086">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org232b744">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a4120b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6b9df7c">1.4. Test</a></li>
|
||||
<li><a href="#org58a6975">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgee32942">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdc7905d">2. Computation</a>
|
||||
<li><a href="#org8cc0c2e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8f63a1b">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgd5e0179">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3a7211">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd779365">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcf87031">2.1.3. Test</a></li>
|
||||
<li><a href="#org29d0bbe">2.1.1. Get</a></li>
|
||||
<li><a href="#org122c889">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2cfbd16">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4cb1369">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgbaedd78">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc346d8f">2.2.1. Get</a></li>
|
||||
<li><a href="#org6d81c16">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf52f8ed">2.2.3. Test</a></li>
|
||||
<li><a href="#org00fdef1">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb88a6f2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4e48267">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb13dfb1">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgdb6467c">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8f4032">2.3.1. Get</a></li>
|
||||
<li><a href="#orgddb7a38">2.3.2. Compute</a></li>
|
||||
<li><a href="#org043b14b">2.3.3. Test</a></li>
|
||||
<li><a href="#orged0cc0b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd2c65f9">2.3.2. Compute</a></li>
|
||||
<li><a href="#org7129816">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3225414">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orga0e4fce">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org35e5967">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbbd143f">2.4.2. Compute</a></li>
|
||||
<li><a href="#org20dd715">2.4.3. Test</a></li>
|
||||
<li><a href="#orgeb735c5">2.4.1. Get</a></li>
|
||||
<li><a href="#orgec49bd3">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb0cb9b7">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ba4088">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org6db5ddf">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5208c3">2.5.1. Get</a></li>
|
||||
<li><a href="#org492762c">2.5.2. Compute</a></li>
|
||||
<li><a href="#org52c0db0">2.5.3. Test</a></li>
|
||||
<li><a href="#org5cad869">2.5.1. Get</a></li>
|
||||
<li><a href="#org57f1522">2.5.2. Compute</a></li>
|
||||
<li><a href="#org868f480">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org433311b">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org31da163">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf94f41c">2.6.1. Get</a></li>
|
||||
<li><a href="#orgdb69033">2.6.2. Compute</a></li>
|
||||
<li><a href="#org838ca2e">2.6.3. Test</a></li>
|
||||
<li><a href="#orgd2488e5">2.6.1. Get</a></li>
|
||||
<li><a href="#org1b2ec6a">2.6.2. Compute</a></li>
|
||||
<li><a href="#org37f1705">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a8db5e">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org540fef7">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgaed5c2c">2.7.1. Get</a></li>
|
||||
<li><a href="#org3d1b14e">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgbd11fd1">2.7.3. Test</a></li>
|
||||
<li><a href="#org9beca68">2.7.1. Get</a></li>
|
||||
<li><a href="#orgfcc2a5f">2.7.2. Compute</a></li>
|
||||
<li><a href="#org6206486">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org01fe447">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgd7143c9">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4b633d9">2.8.1. Get</a></li>
|
||||
<li><a href="#orga23b4aa">2.8.2. Compute</a></li>
|
||||
<li><a href="#org91b72cf">2.8.3. Test</a></li>
|
||||
<li><a href="#orgb95ec49">2.8.1. Get</a></li>
|
||||
<li><a href="#orgf75a204">2.8.2. Compute</a></li>
|
||||
<li><a href="#org5397bc4">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84cb031">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org2149a1f">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bde364" class="outline-2">
|
||||
<h2 id="org0bde364"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5594baa" class="outline-2">
|
||||
<h2 id="org5594baa"><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-org9fc4303" class="outline-3">
|
||||
<h3 id="org9fc4303"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgece5755" class="outline-3">
|
||||
<h3 id="orgece5755"><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-orgcd1f301" class="outline-3">
|
||||
<h3 id="orgcd1f301"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf7c109d" class="outline-3">
|
||||
<h3 id="orgf7c109d"><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-org9a80e6c" class="outline-4">
|
||||
<h4 id="org9a80e6c"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgfd25f48" class="outline-4">
|
||||
<h4 id="orgfd25f48"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b7bda7" class="outline-4">
|
||||
<h4 id="org1b7bda7"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org859d71e" class="outline-4">
|
||||
<h4 id="org859d71e"><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-org5e51a6d" class="outline-4">
|
||||
<h4 id="org5e51a6d"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org0d7f086" class="outline-4">
|
||||
<h4 id="org0d7f086"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd58faad" class="outline-4">
|
||||
<h4 id="orgd58faad"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org232b744" class="outline-4">
|
||||
<h4 id="org232b744"><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-org0a4120b" class="outline-3">
|
||||
<h3 id="org0a4120b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org58a6975" class="outline-3">
|
||||
<h3 id="org58a6975"><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-org6b9df7c" class="outline-3">
|
||||
<h3 id="org6b9df7c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgee32942" class="outline-3">
|
||||
<h3 id="orgee32942"><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-orgdc7905d" class="outline-2">
|
||||
<h2 id="orgdc7905d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8cc0c2e" class="outline-2">
|
||||
<h2 id="org8cc0c2e"><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-org8f63a1b" class="outline-3">
|
||||
<h3 id="org8f63a1b"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgd5e0179" class="outline-3">
|
||||
<h3 id="orgd5e0179"><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-orgf3a7211" class="outline-4">
|
||||
<h4 id="orgf3a7211"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org29d0bbe" class="outline-4">
|
||||
<h4 id="org29d0bbe"><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-orgd779365" class="outline-4">
|
||||
<h4 id="orgd779365"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org122c889" class="outline-4">
|
||||
<h4 id="org122c889"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge319263" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f8a2e7" 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-orgcf87031" class="outline-4">
|
||||
<h4 id="orgcf87031"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2cfbd16" class="outline-4">
|
||||
<h4 id="org2cfbd16"><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-org4cb1369" class="outline-3">
|
||||
<h3 id="org4cb1369"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgbaedd78" class="outline-3">
|
||||
<h3 id="orgbaedd78"><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-orgc346d8f" class="outline-4">
|
||||
<h4 id="orgc346d8f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org00fdef1" class="outline-4">
|
||||
<h4 id="org00fdef1"><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-org6d81c16" class="outline-4">
|
||||
<h4 id="org6d81c16"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb88a6f2" class="outline-4">
|
||||
<h4 id="orgb88a6f2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org05b04d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org760e1d9" 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-orgf52f8ed" class="outline-4">
|
||||
<h4 id="orgf52f8ed"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4e48267" class="outline-4">
|
||||
<h4 id="org4e48267"><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-orgb13dfb1" class="outline-3">
|
||||
<h3 id="orgb13dfb1"><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-orgdb6467c" class="outline-3">
|
||||
<h3 id="orgdb6467c"><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-orgb8f4032" class="outline-4">
|
||||
<h4 id="orgb8f4032"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orged0cc0b" class="outline-4">
|
||||
<h4 id="orged0cc0b"><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-orgddb7a38" class="outline-4">
|
||||
<h4 id="orgddb7a38"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd2c65f9" class="outline-4">
|
||||
<h4 id="orgd2c65f9"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org98ccc1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc427009" 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-org043b14b" class="outline-4">
|
||||
<h4 id="org043b14b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org7129816" class="outline-4">
|
||||
<h4 id="org7129816"><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-org3225414" class="outline-3">
|
||||
<h3 id="org3225414"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orga0e4fce" class="outline-3">
|
||||
<h3 id="orga0e4fce"><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-org35e5967" class="outline-4">
|
||||
<h4 id="org35e5967"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgeb735c5" class="outline-4">
|
||||
<h4 id="orgeb735c5"><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-orgbbd143f" class="outline-4">
|
||||
<h4 id="orgbbd143f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgec49bd3" class="outline-4">
|
||||
<h4 id="orgec49bd3"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orged5e924" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd596b5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20dd715" class="outline-4">
|
||||
<h4 id="org20dd715"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgb0cb9b7" class="outline-4">
|
||||
<h4 id="orgb0cb9b7"><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-org9ba4088" class="outline-3">
|
||||
<h3 id="org9ba4088"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org6db5ddf" class="outline-3">
|
||||
<h3 id="org6db5ddf"><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-orgb5208c3" class="outline-4">
|
||||
<h4 id="orgb5208c3"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org5cad869" class="outline-4">
|
||||
<h4 id="org5cad869"><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-org492762c" class="outline-4">
|
||||
<h4 id="org492762c"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org57f1522" class="outline-4">
|
||||
<h4 id="org57f1522"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org2b87518" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0826c57" 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-org52c0db0" class="outline-4">
|
||||
<h4 id="org52c0db0"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org868f480" class="outline-4">
|
||||
<h4 id="org868f480"><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-org433311b" class="outline-3">
|
||||
<h3 id="org433311b"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org31da163" class="outline-3">
|
||||
<h3 id="org31da163"><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-orgf94f41c" class="outline-4">
|
||||
<h4 id="orgf94f41c"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgd2488e5" class="outline-4">
|
||||
<h4 id="orgd2488e5"><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-orgdb69033" class="outline-4">
|
||||
<h4 id="orgdb69033"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org1b2ec6a" class="outline-4">
|
||||
<h4 id="org1b2ec6a"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgea2d20e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0db7e95" 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-org838ca2e" class="outline-4">
|
||||
<h4 id="org838ca2e"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org37f1705" class="outline-4">
|
||||
<h4 id="org37f1705"><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-org4a8db5e" class="outline-3">
|
||||
<h3 id="org4a8db5e"><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-org540fef7" class="outline-3">
|
||||
<h3 id="org540fef7"><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-orgaed5c2c" class="outline-4">
|
||||
<h4 id="orgaed5c2c"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org9beca68" class="outline-4">
|
||||
<h4 id="org9beca68"><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-org3d1b14e" class="outline-4">
|
||||
<h4 id="org3d1b14e"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfcc2a5f" class="outline-4">
|
||||
<h4 id="orgfcc2a5f"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org12a22e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga8e8447" 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-orgbd11fd1" class="outline-4">
|
||||
<h4 id="orgbd11fd1"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org6206486" class="outline-4">
|
||||
<h4 id="org6206486"><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-org01fe447" class="outline-3">
|
||||
<h3 id="org01fe447"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgd7143c9" class="outline-3">
|
||||
<h3 id="orgd7143c9"><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-org4b633d9" class="outline-4">
|
||||
<h4 id="org4b633d9"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgb95ec49" class="outline-4">
|
||||
<h4 id="orgb95ec49"><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-orga23b4aa" class="outline-4">
|
||||
<h4 id="orga23b4aa"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf75a204" class="outline-4">
|
||||
<h4 id="orgf75a204"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgc41f029" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge10d9e1" 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-org91b72cf" class="outline-4">
|
||||
<h4 id="org91b72cf"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org5397bc4" class="outline-4">
|
||||
<h4 id="org5397bc4"><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-org84cb031" class="outline-3">
|
||||
<h3 id="org84cb031"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org2149a1f" class="outline-3">
|
||||
<h3 id="org2149a1f"><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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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>
|
||||
@ -311,19 +311,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga1cdd37">-</a></li>
|
||||
<li><a href="#org60522fb">1. Decoding errors</a></li>
|
||||
<li><a href="#orgfa6ad55">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb4dec84">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgfae8ba8">4. Get the error</a></li>
|
||||
<li><a href="#org2fd3d85">5. Failing</a></li>
|
||||
<li><a href="#orge21403e">-</a></li>
|
||||
<li><a href="#orgc22f829">1. Decoding errors</a></li>
|
||||
<li><a href="#orga6af827">2. Data structure in context</a></li>
|
||||
<li><a href="#orgc20a1af">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org792e467">4. Get the error</a></li>
|
||||
<li><a href="#org2269a84">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1cdd37" class="outline-2">
|
||||
<h2 id="orga1cdd37">-</h2>
|
||||
<div class="outline-text-2" id="text-orga1cdd37">
|
||||
<div id="outline-container-orge21403e" class="outline-2">
|
||||
<h2 id="orge21403e">-</h2>
|
||||
<div class="outline-text-2" id="text-orge21403e">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -334,7 +334,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgc9987f6"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="org31cedd2"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -351,7 +351,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org3ec8bda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7132b87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -553,8 +553,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60522fb" class="outline-2">
|
||||
<h2 id="org60522fb"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgc22f829" class="outline-2">
|
||||
<h2 id="orgc22f829"><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
|
||||
@ -572,8 +572,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfa6ad55" class="outline-2">
|
||||
<h2 id="orgfa6ad55"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orga6af827" class="outline-2">
|
||||
<h2 id="orga6af827"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -596,8 +596,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4dec84" class="outline-2">
|
||||
<h2 id="orgb4dec84"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgc20a1af" class="outline-2">
|
||||
<h2 id="orgc20a1af"><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>.
|
||||
@ -616,8 +616,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfae8ba8" class="outline-2">
|
||||
<h2 id="orgfae8ba8"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org792e467" class="outline-2">
|
||||
<h2 id="org792e467"><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
|
||||
@ -636,8 +636,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2fd3d85" class="outline-2">
|
||||
<h2 id="org2fd3d85"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org2269a84" class="outline-2">
|
||||
<h2 id="org2269a84"><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
|
||||
@ -676,7 +676,7 @@ 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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,105 +333,105 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc6a3e59">1. Introduction</a></li>
|
||||
<li><a href="#org3499e07">2. Context</a>
|
||||
<li><a href="#orgd666e76">1. Introduction</a></li>
|
||||
<li><a href="#org4a12669">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org346d125">2.1. Data structure</a></li>
|
||||
<li><a href="#orgf93fdf4">2.2. Access functions</a></li>
|
||||
<li><a href="#org43710db">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org6da8e28">2.4. Test</a></li>
|
||||
<li><a href="#org5ec0aa6">2.1. Data structure</a></li>
|
||||
<li><a href="#orgb47f223">2.2. Access functions</a></li>
|
||||
<li><a href="#orgf0ccbab">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfcd90b6">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7fea80d">3. Computation</a>
|
||||
<li><a href="#org1574f3d">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6fbf8b2">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orgf556021">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org88c7406">3.1.1. Get</a></li>
|
||||
<li><a href="#org5cc1816">3.1.2. Compute</a></li>
|
||||
<li><a href="#org00c6a3b">3.1.3. Test</a></li>
|
||||
<li><a href="#org292784f">3.1.1. Get</a></li>
|
||||
<li><a href="#orgee189a2">3.1.2. Compute</a></li>
|
||||
<li><a href="#org36b662f">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8f820c">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orga0a59b1">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9f8d825">3.2.1. Get</a></li>
|
||||
<li><a href="#orgcb3f944">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgfed453b">3.2.3. Test</a></li>
|
||||
<li><a href="#org01701a5">3.2.1. Get</a></li>
|
||||
<li><a href="#orga444b80">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgcd1bb1d">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46f997a">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org0dfac15">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org924e234">3.3.1. Get</a></li>
|
||||
<li><a href="#orgb1b04f4">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgb4d1f5e">3.3.3. Test</a></li>
|
||||
<li><a href="#org659bd24">3.3.1. Get</a></li>
|
||||
<li><a href="#org1eb975f">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgeb48f15">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org548e894">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org69d3fca">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf37ee19">3.4.1. Get</a></li>
|
||||
<li><a href="#org7bb19d1">3.4.2. Compute</a></li>
|
||||
<li><a href="#org3b49f30">3.4.3. Test</a></li>
|
||||
<li><a href="#orgd701cde">3.4.1. Get</a></li>
|
||||
<li><a href="#orga1c8243">3.4.2. Compute</a></li>
|
||||
<li><a href="#org8e3acce">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf17f6d4">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org86d6772">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org782d962">3.5.1. Get</a></li>
|
||||
<li><a href="#org81e8be8">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgd254b84">3.5.3. Test</a></li>
|
||||
<li><a href="#orgeeccedc">3.5.1. Get</a></li>
|
||||
<li><a href="#org03da500">3.5.2. Compute</a></li>
|
||||
<li><a href="#orge8a3a3e">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdc09628">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orgcda59fb">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org3a71168">3.6.1. Get</a></li>
|
||||
<li><a href="#orgbb99e71">3.6.2. Compute</a></li>
|
||||
<li><a href="#org41ad1bd">3.6.3. Test</a></li>
|
||||
<li><a href="#orge321b8c">3.6.1. Get</a></li>
|
||||
<li><a href="#org599c59a">3.6.2. Compute</a></li>
|
||||
<li><a href="#org100f6a5">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6efee9f">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org185acd7">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org8977fe1">3.7.1. Get</a></li>
|
||||
<li><a href="#org84d3886">3.7.2. Compute</a></li>
|
||||
<li><a href="#org6187e29">3.7.3. Test</a></li>
|
||||
<li><a href="#org2657dee">3.7.1. Get</a></li>
|
||||
<li><a href="#org0ad7466">3.7.2. Compute</a></li>
|
||||
<li><a href="#org8b90f8a">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeaba48d">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org24a23eb">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org6d764cc">3.8.1. Get</a></li>
|
||||
<li><a href="#org5774aef">3.8.2. Compute</a></li>
|
||||
<li><a href="#orga548442">3.8.3. Test</a></li>
|
||||
<li><a href="#org62563ac">3.8.1. Get</a></li>
|
||||
<li><a href="#org5ea274e">3.8.2. Compute</a></li>
|
||||
<li><a href="#org7bb023d">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org53520f4">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org058372e">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org00bcf66">3.9.1. Get</a></li>
|
||||
<li><a href="#orgead3539">3.9.2. Compute</a></li>
|
||||
<li><a href="#org341ed5d">3.9.3. Test</a></li>
|
||||
<li><a href="#org59cf26c">3.9.1. Get</a></li>
|
||||
<li><a href="#orgf05ce64">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgf0095d2">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e76f0d">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org9eefdf8">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2d8df3b">3.10.1. Get</a></li>
|
||||
<li><a href="#org19def22">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgabaac8d">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgbfb17a9">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org6176c92">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org2901c8a">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org0476795">3.10.7. Test</a></li>
|
||||
<li><a href="#org17837f0">3.10.1. Get</a></li>
|
||||
<li><a href="#org92182fa">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org477acd7">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgaea37ec">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org1a9c248">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgad5bc0e">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org4cb06b2">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07ddd30">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org16c1ed3">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org0e3fda2">3.11.1. Get</a></li>
|
||||
<li><a href="#orgfe42ebb">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgcf8d7de">3.11.3. Compute</a></li>
|
||||
<li><a href="#org6508953">3.11.4. Test</a></li>
|
||||
<li><a href="#orgc5bc46e">3.11.1. Get</a></li>
|
||||
<li><a href="#orge35870f">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgbbd5dd0">3.11.3. Compute</a></li>
|
||||
<li><a href="#org3d6e886">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org40c43aa">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org2756574">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb916e5">3.12.1. Get</a></li>
|
||||
<li><a href="#org19e5280">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org341a49d">3.12.3. Compute</a></li>
|
||||
<li><a href="#org31149ea">3.12.4. Test</a></li>
|
||||
<li><a href="#orge179a1c">3.12.1. Get</a></li>
|
||||
<li><a href="#orga6505b2">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgc6d3ae4">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgb79bc99">3.12.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6a3e59" class="outline-2">
|
||||
<h2 id="orgc6a3e59"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgd666e76" class="outline-2">
|
||||
<h2 id="orgd666e76"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
||||
@ -523,14 +523,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3499e07" class="outline-2">
|
||||
<h2 id="org3499e07"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org4a12669" class="outline-2">
|
||||
<h2 id="org4a12669"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
</p>
|
||||
|
||||
<table id="org11b12b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3e47a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org346d125" class="outline-3">
|
||||
<h3 id="org346d125"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5ec0aa6" class="outline-3">
|
||||
<h3 id="org5ec0aa6"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_jastrow_struct</span>{
|
||||
@ -943,8 +943,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf93fdf4" class="outline-3">
|
||||
<h3 id="orgf93fdf4"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb47f223" class="outline-3">
|
||||
<h3 id="orgb47f223"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -964,8 +964,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43710db" class="outline-3">
|
||||
<h3 id="org43710db"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf0ccbab" class="outline-3">
|
||||
<h3 id="orgf0ccbab"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -990,8 +990,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6da8e28" class="outline-3">
|
||||
<h3 id="org6da8e28"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgfcd90b6" class="outline-3">
|
||||
<h3 id="orgfcd90b6"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1167,8 +1167,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fea80d" class="outline-2">
|
||||
<h2 id="org7fea80d"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org1574f3d" class="outline-2">
|
||||
<h2 id="org1574f3d"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1181,8 +1181,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fbf8b2" class="outline-3">
|
||||
<h3 id="org6fbf8b2"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orgf556021" class="outline-3">
|
||||
<h3 id="orgf556021"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1197,8 +1197,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88c7406" class="outline-4">
|
||||
<h4 id="org88c7406"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org292784f" class="outline-4">
|
||||
<h4 id="org292784f"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1210,10 +1210,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cc1816" class="outline-4">
|
||||
<h4 id="org5cc1816"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgee189a2" class="outline-4">
|
||||
<h4 id="orgee189a2"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org73c7bf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4dd2d37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1363,8 +1363,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org00c6a3b" class="outline-4">
|
||||
<h4 id="org00c6a3b"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org36b662f" class="outline-4">
|
||||
<h4 id="org36b662f"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1415,8 +1415,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8f820c" class="outline-3">
|
||||
<h3 id="orge8f820c"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orga0a59b1" class="outline-3">
|
||||
<h3 id="orga0a59b1"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1431,8 +1431,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9f8d825" class="outline-4">
|
||||
<h4 id="org9f8d825"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org01701a5" class="outline-4">
|
||||
<h4 id="org01701a5"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1444,10 +1444,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb3f944" class="outline-4">
|
||||
<h4 id="orgcb3f944"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orga444b80" class="outline-4">
|
||||
<h4 id="orga444b80"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orga5d1d2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3317f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1622,8 +1622,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfed453b" class="outline-4">
|
||||
<h4 id="orgfed453b"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgcd1bb1d" class="outline-4">
|
||||
<h4 id="orgcd1bb1d"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1641,8 +1641,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46f997a" class="outline-3">
|
||||
<h3 id="org46f997a"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org0dfac15" class="outline-3">
|
||||
<h3 id="org0dfac15"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1657,8 +1657,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org924e234" class="outline-4">
|
||||
<h4 id="org924e234"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org659bd24" class="outline-4">
|
||||
<h4 id="org659bd24"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1670,10 +1670,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1b04f4" class="outline-4">
|
||||
<h4 id="orgb1b04f4"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org1eb975f" class="outline-4">
|
||||
<h4 id="org1eb975f"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org35568a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org579b4a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb4d1f5e" class="outline-4">
|
||||
<h4 id="orgb4d1f5e"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgeb48f15" class="outline-4">
|
||||
<h4 id="orgeb48f15"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1912,8 +1912,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org548e894" class="outline-3">
|
||||
<h3 id="org548e894"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org69d3fca" class="outline-3">
|
||||
<h3 id="org69d3fca"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1928,8 +1928,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf37ee19" class="outline-4">
|
||||
<h4 id="orgf37ee19"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd701cde" class="outline-4">
|
||||
<h4 id="orgd701cde"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1941,10 +1941,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bb19d1" class="outline-4">
|
||||
<h4 id="org7bb19d1"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga1c8243" class="outline-4">
|
||||
<h4 id="orga1c8243"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org1a48c4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49e5da7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2126,8 +2126,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3b49f30" class="outline-4">
|
||||
<h4 id="org3b49f30"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org8e3acce" class="outline-4">
|
||||
<h4 id="org8e3acce"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2145,8 +2145,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf17f6d4" class="outline-3">
|
||||
<h3 id="orgf17f6d4"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org86d6772" class="outline-3">
|
||||
<h3 id="org86d6772"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2159,8 +2159,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org782d962" class="outline-4">
|
||||
<h4 id="org782d962"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgeeccedc" class="outline-4">
|
||||
<h4 id="orgeeccedc"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2172,10 +2172,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81e8be8" class="outline-4">
|
||||
<h4 id="org81e8be8"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org03da500" class="outline-4">
|
||||
<h4 id="org03da500"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org40b4cfd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0dcdea3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd254b84" class="outline-4">
|
||||
<h4 id="orgd254b84"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orge8a3a3e" class="outline-4">
|
||||
<h4 id="orge8a3a3e"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2419,8 +2419,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc09628" class="outline-3">
|
||||
<h3 id="orgdc09628"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgcda59fb" class="outline-3">
|
||||
<h3 id="orgcda59fb"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2438,8 +2438,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a71168" class="outline-4">
|
||||
<h4 id="org3a71168"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orge321b8c" class="outline-4">
|
||||
<h4 id="orge321b8c"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2451,10 +2451,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb99e71" class="outline-4">
|
||||
<h4 id="orgbb99e71"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org599c59a" class="outline-4">
|
||||
<h4 id="org599c59a"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="orgfe83ee8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35abd7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2628,8 +2628,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41ad1bd" class="outline-4">
|
||||
<h4 id="org41ad1bd"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org100f6a5" class="outline-4">
|
||||
<h4 id="org100f6a5"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -2652,8 +2652,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6efee9f" class="outline-3">
|
||||
<h3 id="org6efee9f"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org185acd7" class="outline-3">
|
||||
<h3 id="org185acd7"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2668,8 +2668,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8977fe1" class="outline-4">
|
||||
<h4 id="org8977fe1"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org2657dee" class="outline-4">
|
||||
<h4 id="org2657dee"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2681,10 +2681,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84d3886" class="outline-4">
|
||||
<h4 id="org84d3886"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org0ad7466" class="outline-4">
|
||||
<h4 id="org0ad7466"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgb180e3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02b9edf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6187e29" class="outline-4">
|
||||
<h4 id="org6187e29"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org8b90f8a" class="outline-4">
|
||||
<h4 id="org8b90f8a"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeaba48d" class="outline-3">
|
||||
<h3 id="orgeaba48d"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org24a23eb" class="outline-3">
|
||||
<h3 id="org24a23eb"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d764cc" class="outline-4">
|
||||
<h4 id="org6d764cc"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org62563ac" class="outline-4">
|
||||
<h4 id="org62563ac"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2931,10 +2931,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5774aef" class="outline-4">
|
||||
<h4 id="org5774aef"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org5ea274e" class="outline-4">
|
||||
<h4 id="org5ea274e"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org3f371b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgedc7193" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3098,8 +3098,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga548442" class="outline-4">
|
||||
<h4 id="orga548442"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org7bb023d" class="outline-4">
|
||||
<h4 id="org7bb023d"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3122,8 +3122,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53520f4" class="outline-3">
|
||||
<h3 id="org53520f4"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org058372e" class="outline-3">
|
||||
<h3 id="org058372e"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3132,8 +3132,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org00bcf66" class="outline-4">
|
||||
<h4 id="org00bcf66"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org59cf26c" class="outline-4">
|
||||
<h4 id="org59cf26c"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3145,10 +3145,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgead3539" class="outline-4">
|
||||
<h4 id="orgead3539"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf05ce64" class="outline-4">
|
||||
<h4 id="orgf05ce64"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org75f3f85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b9337d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3363,8 +3363,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org341ed5d" class="outline-4">
|
||||
<h4 id="org341ed5d"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgf0095d2" class="outline-4">
|
||||
<h4 id="orgf0095d2"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-9-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3387,8 +3387,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e76f0d" class="outline-3">
|
||||
<h3 id="org0e76f0d"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org9eefdf8" class="outline-3">
|
||||
<h3 id="org9eefdf8"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3397,8 +3397,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d8df3b" class="outline-4">
|
||||
<h4 id="org2d8df3b"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org17837f0" class="outline-4">
|
||||
<h4 id="org17837f0"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3411,10 +3411,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19def22" class="outline-4">
|
||||
<h4 id="org19def22"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org92182fa" class="outline-4">
|
||||
<h4 id="org92182fa"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-2">
|
||||
<table id="org49fa9ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52c60f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3512,10 +3512,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgabaac8d" class="outline-4">
|
||||
<h4 id="orgabaac8d"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org477acd7" class="outline-4">
|
||||
<h4 id="org477acd7"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-3">
|
||||
<table id="org9a586ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga82a206" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3649,10 +3649,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbfb17a9" class="outline-4">
|
||||
<h4 id="orgbfb17a9"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgaea37ec" class="outline-4">
|
||||
<h4 id="orgaea37ec"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-4">
|
||||
<table id="org9effee6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1a8898" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3770,10 +3770,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6176c92" class="outline-4">
|
||||
<h4 id="org6176c92"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org1a9c248" class="outline-4">
|
||||
<h4 id="org1a9c248"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-5">
|
||||
<table id="org106e2c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e007c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3936,10 +3936,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2901c8a" class="outline-4">
|
||||
<h4 id="org2901c8a"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgad5bc0e" class="outline-4">
|
||||
<h4 id="orgad5bc0e"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-6">
|
||||
<table id="org30c6daa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f4434b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4102,8 +4102,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0476795" class="outline-4">
|
||||
<h4 id="org0476795"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org4cb06b2" class="outline-4">
|
||||
<h4 id="org4cb06b2"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-10-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -4123,8 +4123,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07ddd30" class="outline-3">
|
||||
<h3 id="org07ddd30"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org16c1ed3" class="outline-3">
|
||||
<h3 id="org16c1ed3"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4136,8 +4136,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e3fda2" class="outline-4">
|
||||
<h4 id="org0e3fda2"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgc5bc46e" class="outline-4">
|
||||
<h4 id="orgc5bc46e"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4149,10 +4149,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe42ebb" class="outline-4">
|
||||
<h4 id="orgfe42ebb"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-orge35870f" class="outline-4">
|
||||
<h4 id="orge35870f"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org90707a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf5a0cd9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf8d7de" class="outline-4">
|
||||
<h4 id="orgcf8d7de"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orgbbd5dd0" class="outline-4">
|
||||
<h4 id="orgbbd5dd0"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgf5f3f2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf5c0afe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6508953" class="outline-4">
|
||||
<h4 id="org6508953"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org3d6e886" class="outline-4">
|
||||
<h4 id="org3d6e886"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4557,8 +4557,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40c43aa" class="outline-3">
|
||||
<h3 id="org40c43aa"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org2756574" class="outline-3">
|
||||
<h3 id="org2756574"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -4570,8 +4570,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb916e5" class="outline-4">
|
||||
<h4 id="orgcb916e5"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orge179a1c" class="outline-4">
|
||||
<h4 id="orge179a1c"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4583,10 +4583,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19e5280" class="outline-4">
|
||||
<h4 id="org19e5280"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-orga6505b2" class="outline-4">
|
||||
<h4 id="orga6505b2"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="orgaf8e552" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c21285" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org341a49d" class="outline-4">
|
||||
<h4 id="org341a49d"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc6d3ae4" class="outline-4">
|
||||
<h4 id="orgc6d3ae4"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org22c6d87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb29ec14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org31149ea" class="outline-4">
|
||||
<h4 id="org31149ea"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-orgb79bc99" class="outline-4">
|
||||
<h4 id="orgb79bc99"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5068,7 +5068,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#org8f82d31">1. Context</a>
|
||||
<li><a href="#orgc312cad">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb2cc98">1.1. Data structure</a></li>
|
||||
<li><a href="#orga126c39">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60cd9f6">2. Computation</a>
|
||||
<li><a href="#org97b1e8c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org66603f1">2.1. Kinetic energy</a>
|
||||
<li><a href="#org8e49b6b">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0968f42">2.1.1. Get</a></li>
|
||||
<li><a href="#org491a9e4">2.1.2. Provide</a></li>
|
||||
<li><a href="#org77cef2d">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org92d8dde">2.1.4. Test</a></li>
|
||||
<li><a href="#org26c19d6">2.1.1. Get</a></li>
|
||||
<li><a href="#org0a99274">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6128e23">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfecdad3">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org690439b">2.2. Potential energy</a>
|
||||
<li><a href="#orgb31c110">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga5a46ff">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc55a693">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4551bba">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgee4ecb2">2.2.4. Test</a></li>
|
||||
<li><a href="#org7de226f">2.2.1. Get</a></li>
|
||||
<li><a href="#org4adc5a7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb41701b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org063662e">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78ed735">2.3. Local energy</a>
|
||||
<li><a href="#org5ea92e3">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6dd52f6">2.3.1. Get</a></li>
|
||||
<li><a href="#org4a47355">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc290e8d">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org41a5e50">2.3.4. Test</a></li>
|
||||
<li><a href="#org4b9658c">2.3.1. Get</a></li>
|
||||
<li><a href="#org1a41953">2.3.2. Provide</a></li>
|
||||
<li><a href="#org162fc34">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org265309e">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org199821a">2.4. Drift vector</a>
|
||||
<li><a href="#org1eee3c6">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org4de5e10">2.4.1. Get</a></li>
|
||||
<li><a href="#org26df0f2">2.4.2. Provide</a></li>
|
||||
<li><a href="#org1570f0e">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org375db2a">2.4.4. Test</a></li>
|
||||
<li><a href="#org70ff7a3">2.4.1. Get</a></li>
|
||||
<li><a href="#org783dcee">2.4.2. Provide</a></li>
|
||||
<li><a href="#org9dcfe1d">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org735934a">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-org8f82d31" class="outline-2">
|
||||
<h2 id="org8f82d31"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc312cad" class="outline-2">
|
||||
<h2 id="orgc312cad"><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-orgfb2cc98" class="outline-3">
|
||||
<h3 id="orgfb2cc98"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga126c39" class="outline-3">
|
||||
<h3 id="orga126c39"><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-org60cd9f6" class="outline-2">
|
||||
<h2 id="org60cd9f6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org97b1e8c" class="outline-2">
|
||||
<h2 id="org97b1e8c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org66603f1" class="outline-3">
|
||||
<h3 id="org66603f1"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org8e49b6b" class="outline-3">
|
||||
<h3 id="org8e49b6b"><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-org0968f42" class="outline-4">
|
||||
<h4 id="org0968f42"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org26c19d6" class="outline-4">
|
||||
<h4 id="org26c19d6"><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-org491a9e4" class="outline-4">
|
||||
<h4 id="org491a9e4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org0a99274" class="outline-4">
|
||||
<h4 id="org0a99274"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77cef2d" class="outline-4">
|
||||
<h4 id="org77cef2d"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org6128e23" class="outline-4">
|
||||
<h4 id="org6128e23"><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="org2365cb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98f6259" 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-org92d8dde" class="outline-4">
|
||||
<h4 id="org92d8dde"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgfecdad3" class="outline-4">
|
||||
<h4 id="orgfecdad3"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org690439b" class="outline-3">
|
||||
<h3 id="org690439b"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgb31c110" class="outline-3">
|
||||
<h3 id="orgb31c110"><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-orga5a46ff" class="outline-4">
|
||||
<h4 id="orga5a46ff"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7de226f" class="outline-4">
|
||||
<h4 id="org7de226f"><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-orgc55a693" class="outline-4">
|
||||
<h4 id="orgc55a693"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org4adc5a7" class="outline-4">
|
||||
<h4 id="org4adc5a7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4551bba" class="outline-4">
|
||||
<h4 id="org4551bba"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgb41701b" class="outline-4">
|
||||
<h4 id="orgb41701b"><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="org9dabdfa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc2fec14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee4ecb2" class="outline-4">
|
||||
<h4 id="orgee4ecb2"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org063662e" class="outline-4">
|
||||
<h4 id="org063662e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org78ed735" class="outline-3">
|
||||
<h3 id="org78ed735"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org5ea92e3" class="outline-3">
|
||||
<h3 id="org5ea92e3"><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-org6dd52f6" class="outline-4">
|
||||
<h4 id="org6dd52f6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4b9658c" class="outline-4">
|
||||
<h4 id="org4b9658c"><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-org4a47355" class="outline-4">
|
||||
<h4 id="org4a47355"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org1a41953" class="outline-4">
|
||||
<h4 id="org1a41953"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc290e8d" class="outline-4">
|
||||
<h4 id="orgc290e8d"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org162fc34" class="outline-4">
|
||||
<h4 id="org162fc34"><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="orge014473" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc6ee13e" 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-org41a5e50" class="outline-4">
|
||||
<h4 id="org41a5e50"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org265309e" class="outline-4">
|
||||
<h4 id="org265309e"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org199821a" class="outline-3">
|
||||
<h3 id="org199821a"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org1eee3c6" class="outline-3">
|
||||
<h3 id="org1eee3c6"><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-org4de5e10" class="outline-4">
|
||||
<h4 id="org4de5e10"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org70ff7a3" class="outline-4">
|
||||
<h4 id="org70ff7a3"><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-org26df0f2" class="outline-4">
|
||||
<h4 id="org26df0f2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org783dcee" class="outline-4">
|
||||
<h4 id="org783dcee"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1570f0e" class="outline-4">
|
||||
<h4 id="org1570f0e"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org9dcfe1d" class="outline-4">
|
||||
<h4 id="org9dcfe1d"><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="org4a18380" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23e79f4" 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-org375db2a" class="outline-4">
|
||||
<h4 id="org375db2a"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org735934a" class="outline-4">
|
||||
<h4 id="org735934a"><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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:18 -->
|
||||
<!-- 2022-03-02 Wed 08:14 -->
|
||||
<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="#org39dc5cf">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org60ead0d">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org355b572">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org283b9c8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgf786184">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7581d66">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39dc5cf" class="outline-2">
|
||||
<h2 id="org39dc5cf"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org283b9c8" class="outline-2">
|
||||
<h2 id="org283b9c8"><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-org60ead0d" class="outline-2">
|
||||
<h2 id="org60ead0d"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgf786184" class="outline-2">
|
||||
<h2 id="orgf786184"><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-org355b572" class="outline-2">
|
||||
<h2 id="org355b572"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org7581d66" class="outline-2">
|
||||
<h2 id="org7581d66"><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: 2022-03-01 Tue 13:18</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:14</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>
|
||||
<!-- 2022-03-01 Tue 13:18 -->
|
||||
<!-- 2022-03-02 Wed 08:14 -->
|
||||
<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="#orgc96ce9f">1. Context</a>
|
||||
<li><a href="#orgb342937">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orged1bb64">1.1. Data structure</a></li>
|
||||
<li><a href="#org5892b47">1.2. Access functions</a></li>
|
||||
<li><a href="#org40a462c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3bc9bb3">1.1. Data structure</a></li>
|
||||
<li><a href="#orga3b5754">1.2. Access functions</a></li>
|
||||
<li><a href="#org84a354d">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd53ba39">2. Computation</a>
|
||||
<li><a href="#orga445469">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb72cd83">2.1. Computation of MOs</a>
|
||||
<li><a href="#org3df3b32">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org4f3be1b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgabb01b2">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0766c7a">2.1.3. Compute</a></li>
|
||||
<li><a href="#org26da4de">2.1.4. Test</a></li>
|
||||
<li><a href="#orgf1a3280">2.1.1. Get</a></li>
|
||||
<li><a href="#orga82b7be">2.1.2. Provide</a></li>
|
||||
<li><a href="#org61cfad5">2.1.3. Compute</a></li>
|
||||
<li><a href="#org729204c">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-orgc96ce9f" class="outline-2">
|
||||
<h2 id="orgc96ce9f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb342937" class="outline-2">
|
||||
<h2 id="orgb342937"><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-orged1bb64" class="outline-3">
|
||||
<h3 id="orged1bb64"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3bc9bb3" class="outline-3">
|
||||
<h3 id="org3bc9bb3"><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-org5892b47" class="outline-3">
|
||||
<h3 id="org5892b47"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga3b5754" class="outline-3">
|
||||
<h3 id="orga3b5754"><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-org40a462c" class="outline-3">
|
||||
<h3 id="org40a462c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org84a354d" class="outline-3">
|
||||
<h3 id="org84a354d"><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-orgd53ba39" class="outline-2">
|
||||
<h2 id="orgd53ba39"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga445469" class="outline-2">
|
||||
<h2 id="orga445469"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb72cd83" class="outline-3">
|
||||
<h3 id="orgb72cd83"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org3df3b32" class="outline-3">
|
||||
<h3 id="org3df3b32"><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-org4f3be1b" class="outline-4">
|
||||
<h4 id="org4f3be1b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf1a3280" class="outline-4">
|
||||
<h4 id="orgf1a3280"><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-orgabb01b2" class="outline-4">
|
||||
<h4 id="orgabb01b2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga82b7be" class="outline-4">
|
||||
<h4 id="orga82b7be"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0766c7a" class="outline-4">
|
||||
<h4 id="org0766c7a"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org61cfad5" class="outline-4">
|
||||
<h4 id="org61cfad5"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgba41563" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org322bb60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -628,15 +628,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org26da4de" class="outline-4">
|
||||
<h4 id="org26da4de"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org729204c" class="outline-4">
|
||||
<h4 id="org729204c"><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: 2022-03-01 Tue 13:18</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:14</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#orgc13b01f">1. Context</a>
|
||||
<li><a href="#org6b98101">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org315babd">1.1. Data structure</a></li>
|
||||
<li><a href="#org51824c6">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd58690f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfe80e20">1.4. Test</a></li>
|
||||
<li><a href="#orgb1f9812">1.1. Data structure</a></li>
|
||||
<li><a href="#org7c2929b">1.2. Access functions</a></li>
|
||||
<li><a href="#org1566574">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org12fecd8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a754b8">2. Computation</a>
|
||||
<li><a href="#orge707b99">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8fa6357">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orge67074d">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org690e2d3">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcbc2c45">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgaa887d3">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb6647fa">2.1.1. Get</a></li>
|
||||
<li><a href="#org2fa490a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org006bb65">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb142fda">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org7b11ec7">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9697da">2.2.1. Get</a></li>
|
||||
<li><a href="#orga34be4a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org651793c">2.2.3. Test</a></li>
|
||||
<li><a href="#org31534fd">2.2.1. Get</a></li>
|
||||
<li><a href="#orgba7bed0">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge0e081a">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69a926e">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org19140ff">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf35e2b7">2.3.1. Get</a></li>
|
||||
<li><a href="#org3d83843">2.3.2. Compute</a></li>
|
||||
<li><a href="#org7cf377c">2.3.3. Test</a></li>
|
||||
<li><a href="#org4dce9ee">2.3.1. Get</a></li>
|
||||
<li><a href="#org4569553">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf2ca4e7">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-orgc13b01f" class="outline-2">
|
||||
<h2 id="orgc13b01f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6b98101" class="outline-2">
|
||||
<h2 id="org6b98101"><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-org315babd" class="outline-3">
|
||||
<h3 id="org315babd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb1f9812" class="outline-3">
|
||||
<h3 id="orgb1f9812"><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-org51824c6" class="outline-3">
|
||||
<h3 id="org51824c6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7c2929b" class="outline-3">
|
||||
<h3 id="org7c2929b"><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-orgd58690f" class="outline-3">
|
||||
<h3 id="orgd58690f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1566574" class="outline-3">
|
||||
<h3 id="org1566574"><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-orgfe80e20" class="outline-3">
|
||||
<h3 id="orgfe80e20"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org12fecd8" class="outline-3">
|
||||
<h3 id="org12fecd8"><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-org0a754b8" class="outline-2">
|
||||
<h2 id="org0a754b8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge707b99" class="outline-2">
|
||||
<h2 id="orge707b99"><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-org8fa6357" class="outline-3">
|
||||
<h3 id="org8fa6357"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orge67074d" class="outline-3">
|
||||
<h3 id="orge67074d"><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-org690e2d3" class="outline-4">
|
||||
<h4 id="org690e2d3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb6647fa" class="outline-4">
|
||||
<h4 id="orgb6647fa"><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-orgcbc2c45" class="outline-4">
|
||||
<h4 id="orgcbc2c45"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2fa490a" class="outline-4">
|
||||
<h4 id="org2fa490a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org78aa358" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org67e4705" 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-orgaa887d3" class="outline-4">
|
||||
<h4 id="orgaa887d3"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org006bb65" class="outline-4">
|
||||
<h4 id="org006bb65"><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-orgb142fda" class="outline-3">
|
||||
<h3 id="orgb142fda"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org7b11ec7" class="outline-3">
|
||||
<h3 id="org7b11ec7"><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-orgf9697da" class="outline-4">
|
||||
<h4 id="orgf9697da"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org31534fd" class="outline-4">
|
||||
<h4 id="org31534fd"><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-orga34be4a" class="outline-4">
|
||||
<h4 id="orga34be4a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgba7bed0" class="outline-4">
|
||||
<h4 id="orgba7bed0"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org38ab86a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc522d2c" 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-org651793c" class="outline-4">
|
||||
<h4 id="org651793c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orge0e081a" class="outline-4">
|
||||
<h4 id="orge0e081a"><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-org69a926e" class="outline-3">
|
||||
<h3 id="org69a926e"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org19140ff" class="outline-3">
|
||||
<h3 id="org19140ff"><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-orgf35e2b7" class="outline-4">
|
||||
<h4 id="orgf35e2b7"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4dce9ee" class="outline-4">
|
||||
<h4 id="org4dce9ee"><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-org3d83843" class="outline-4">
|
||||
<h4 id="org3d83843"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org4569553" class="outline-4">
|
||||
<h4 id="org4569553"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgf635285" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org36e14af" 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-org7cf377c" class="outline-4">
|
||||
<h4 id="org7cf377c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgf2ca4e7" class="outline-4">
|
||||
<h4 id="orgf2ca4e7"><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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:18 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#orgfbddfda">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgd6e4cd9">2. Precision</a></li>
|
||||
<li><a href="#org410dc61">3. Range</a></li>
|
||||
<li><a href="#org856df8a">4. Helper functions</a></li>
|
||||
<li><a href="#orgb885c12">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga2bc34e">2. Precision</a></li>
|
||||
<li><a href="#orgc2af5e9">3. Range</a></li>
|
||||
<li><a href="#org327272a">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbddfda" class="outline-2">
|
||||
<h2 id="orgfbddfda"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgb885c12" class="outline-2">
|
||||
<h2 id="orgb885c12"><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="org6021dfb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21ed186" 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-orgd6e4cd9" class="outline-2">
|
||||
<h2 id="orgd6e4cd9"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orga2bc34e" class="outline-2">
|
||||
<h2 id="orga2bc34e"><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-org410dc61" class="outline-2">
|
||||
<h2 id="org410dc61"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgc2af5e9" class="outline-2">
|
||||
<h2 id="orgc2af5e9"><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-org856df8a" class="outline-2">
|
||||
<h2 id="org856df8a"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org327272a" class="outline-2">
|
||||
<h2 id="org327272a"><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: 2022-03-01 Tue 13:18</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#orgff44a01">1. Context</a>
|
||||
<li><a href="#org51e13a4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org65e502b">1.1. Data structure</a></li>
|
||||
<li><a href="#org839c098">1.2. Access functions</a>
|
||||
<li><a href="#orgc0d2518">1.1. Data structure</a></li>
|
||||
<li><a href="#orgff8837e">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org310de6f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgfb788a1">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org653bf7d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgc0c7a2c">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org53878be">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6103b88">1.4. Test</a></li>
|
||||
<li><a href="#org3af5e1d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org33ed20a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff44a01" class="outline-2">
|
||||
<h2 id="orgff44a01"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org51e13a4" class="outline-2">
|
||||
<h2 id="org51e13a4"><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-org65e502b" class="outline-3">
|
||||
<h3 id="org65e502b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc0d2518" class="outline-3">
|
||||
<h3 id="orgc0d2518"><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-org839c098" class="outline-3">
|
||||
<h3 id="org839c098"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgff8837e" class="outline-3">
|
||||
<h3 id="orgff8837e"><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-org310de6f" class="outline-4">
|
||||
<h4 id="org310de6f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org653bf7d" class="outline-4">
|
||||
<h4 id="org653bf7d"><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-orgfb788a1" class="outline-4">
|
||||
<h4 id="orgfb788a1"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgc0c7a2c" class="outline-4">
|
||||
<h4 id="orgc0c7a2c"><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-org53878be" class="outline-3">
|
||||
<h3 id="org53878be"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3af5e1d" class="outline-3">
|
||||
<h3 id="org3af5e1d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -625,8 +625,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6103b88" class="outline-3">
|
||||
<h3 id="org6103b88"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org33ed20a" class="outline-3">
|
||||
<h3 id="org33ed20a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -685,7 +685,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#orgb38141a">1. Headers</a></li>
|
||||
<li><a href="#orgeb8b4b2">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org2415114">1. Headers</a></li>
|
||||
<li><a href="#org5aab4d5">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orge0720a6">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org46e4676">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org374ad73">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org193f6be">2.1.2. C header</a></li>
|
||||
<li><a href="#org1437d8c">2.1.3. C source</a></li>
|
||||
<li><a href="#org6448210">2.1.4. Performance</a></li>
|
||||
<li><a href="#orga093df4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org8c20ecd">2.1.2. C header</a></li>
|
||||
<li><a href="#org5932d3c">2.1.3. C source</a></li>
|
||||
<li><a href="#org0bdd8c3">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb33dc5">3. Woodbury 2x2</a>
|
||||
<li><a href="#org0c24025">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgc95ccb1">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org1ae2224">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd57fbef">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd774dfc">3.1.2. C header</a></li>
|
||||
<li><a href="#org9eddd6b">3.1.3. C source</a></li>
|
||||
<li><a href="#org3b04a8e">3.1.4. Performance</a></li>
|
||||
<li><a href="#org83a9e9e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org91603eb">3.1.2. C header</a></li>
|
||||
<li><a href="#orga9acd45">3.1.3. C source</a></li>
|
||||
<li><a href="#org756f42b">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf866024">4. Woodbury 3x3</a>
|
||||
<li><a href="#org728dd1f">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbc42c8">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org16899d5">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgde95965">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb8d13a5">4.1.2. C header</a></li>
|
||||
<li><a href="#org33fc472">4.1.3. C source</a></li>
|
||||
<li><a href="#org0d642ba">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org53011d3">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec5c26a">4.1.2. C header</a></li>
|
||||
<li><a href="#orge12e0f3">4.1.3. C source</a></li>
|
||||
<li><a href="#org1b74e0e">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67fa8f0">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org7645440">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgd537425">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org0bb548f">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9556ae8">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org113c9db">5.1.2. C header</a></li>
|
||||
<li><a href="#orgfa35f23">5.1.3. C source</a></li>
|
||||
<li><a href="#org772431b">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgbf631f4">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbf26725">5.1.2. C header</a></li>
|
||||
<li><a href="#orgb5367ed">5.1.3. C source</a></li>
|
||||
<li><a href="#org07a24d4">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org166255f">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orge9b06fe">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org500d713">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org07c09ad">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf8a9a92">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org89959b4">6.1.2. C header</a></li>
|
||||
<li><a href="#org4bd6bb3">6.1.3. C source</a></li>
|
||||
<li><a href="#orge94ffaa">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgf9e54e1">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgee383b5">6.1.2. C header</a></li>
|
||||
<li><a href="#org3e06498">6.1.3. C source</a></li>
|
||||
<li><a href="#org0ef88db">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75961a0">7. Helper Functions</a>
|
||||
<li><a href="#orgc310edd">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org386f712">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org3a2135d">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org27a291d">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orge815153">7.1.2. C header</a></li>
|
||||
<li><a href="#org9e6f347">7.1.3. C source</a></li>
|
||||
<li><a href="#org882fb85">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgbbf6a2a">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd5ff847">7.1.2. C header</a></li>
|
||||
<li><a href="#orgd688e5f">7.1.3. C source</a></li>
|
||||
<li><a href="#orgbc80f75">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4f8659">8. End of files</a></li>
|
||||
<li><a href="#org1962ce1">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb38141a" class="outline-2">
|
||||
<h2 id="orgb38141a"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org2415114" class="outline-2">
|
||||
<h2 id="org2415114"><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-orgeb8b4b2" class="outline-2">
|
||||
<h2 id="orgeb8b4b2"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org5aab4d5" class="outline-2">
|
||||
<h2 id="org5aab4d5"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge0720a6" class="outline-3">
|
||||
<h3 id="orge0720a6"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org46e4676" class="outline-3">
|
||||
<h3 id="org46e4676"><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="orgd81c6d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f7be4c" 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-org374ad73" class="outline-4">
|
||||
<h4 id="org374ad73"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga093df4" class="outline-4">
|
||||
<h4 id="orga093df4"><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-org193f6be" class="outline-4">
|
||||
<h4 id="org193f6be"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8c20ecd" class="outline-4">
|
||||
<h4 id="org8c20ecd"><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-org1437d8c" class="outline-4">
|
||||
<h4 id="org1437d8c"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5932d3c" class="outline-4">
|
||||
<h4 id="org5932d3c"><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-org6448210" class="outline-4">
|
||||
<h4 id="org6448210"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0bdd8c3" class="outline-4">
|
||||
<h4 id="org0bdd8c3"><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-orgbb33dc5" class="outline-2">
|
||||
<h2 id="orgbb33dc5"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org0c24025" class="outline-2">
|
||||
<h2 id="org0c24025"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc95ccb1" class="outline-3">
|
||||
<h3 id="orgc95ccb1"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org1ae2224" class="outline-3">
|
||||
<h3 id="org1ae2224"><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="org8415f33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74dd638" 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-orgd57fbef" class="outline-4">
|
||||
<h4 id="orgd57fbef"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org83a9e9e" class="outline-4">
|
||||
<h4 id="org83a9e9e"><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-orgd774dfc" class="outline-4">
|
||||
<h4 id="orgd774dfc"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org91603eb" class="outline-4">
|
||||
<h4 id="org91603eb"><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-org9eddd6b" class="outline-4">
|
||||
<h4 id="org9eddd6b"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga9acd45" class="outline-4">
|
||||
<h4 id="orga9acd45"><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-org3b04a8e" class="outline-4">
|
||||
<h4 id="org3b04a8e"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org756f42b" class="outline-4">
|
||||
<h4 id="org756f42b"><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-orgf866024" class="outline-2">
|
||||
<h2 id="orgf866024"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org728dd1f" class="outline-2">
|
||||
<h2 id="org728dd1f"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgbbc42c8" class="outline-3">
|
||||
<h3 id="orgbbc42c8"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org16899d5" class="outline-3">
|
||||
<h3 id="org16899d5"><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="org1df586f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge52f2b7" 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-orgde95965" class="outline-4">
|
||||
<h4 id="orgde95965"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org53011d3" class="outline-4">
|
||||
<h4 id="org53011d3"><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-orgb8d13a5" class="outline-4">
|
||||
<h4 id="orgb8d13a5"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgec5c26a" class="outline-4">
|
||||
<h4 id="orgec5c26a"><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-org33fc472" class="outline-4">
|
||||
<h4 id="org33fc472"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge12e0f3" class="outline-4">
|
||||
<h4 id="orge12e0f3"><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-org0d642ba" class="outline-4">
|
||||
<h4 id="org0d642ba"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org1b74e0e" class="outline-4">
|
||||
<h4 id="org1b74e0e"><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-org67fa8f0" class="outline-2">
|
||||
<h2 id="org67fa8f0"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org7645440" class="outline-2">
|
||||
<h2 id="org7645440"><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-orgd537425" class="outline-3">
|
||||
<h3 id="orgd537425"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org0bb548f" class="outline-3">
|
||||
<h3 id="org0bb548f"><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="org9aa282c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbbd1432" 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-org9556ae8" class="outline-4">
|
||||
<h4 id="org9556ae8"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbf631f4" class="outline-4">
|
||||
<h4 id="orgbf631f4"><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-org113c9db" class="outline-4">
|
||||
<h4 id="org113c9db"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbf26725" class="outline-4">
|
||||
<h4 id="orgbf26725"><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-orgfa35f23" class="outline-4">
|
||||
<h4 id="orgfa35f23"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb5367ed" class="outline-4">
|
||||
<h4 id="orgb5367ed"><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-org772431b" class="outline-4">
|
||||
<h4 id="org772431b"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org07a24d4" class="outline-4">
|
||||
<h4 id="org07a24d4"><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-org166255f" class="outline-2">
|
||||
<h2 id="org166255f"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orge9b06fe" class="outline-2">
|
||||
<h2 id="orge9b06fe"><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-org500d713" class="outline-3">
|
||||
<h3 id="org500d713"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org07c09ad" class="outline-3">
|
||||
<h3 id="org07c09ad"><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="orga8589b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9382b8a" 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-orgf8a9a92" class="outline-4">
|
||||
<h4 id="orgf8a9a92"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf9e54e1" class="outline-4">
|
||||
<h4 id="orgf9e54e1"><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-org89959b4" class="outline-4">
|
||||
<h4 id="org89959b4"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgee383b5" class="outline-4">
|
||||
<h4 id="orgee383b5"><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-org4bd6bb3" class="outline-4">
|
||||
<h4 id="org4bd6bb3"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org3e06498" class="outline-4">
|
||||
<h4 id="org3e06498"><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-orge94ffaa" class="outline-4">
|
||||
<h4 id="orge94ffaa"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org0ef88db" class="outline-4">
|
||||
<h4 id="org0ef88db"><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-org75961a0" class="outline-2">
|
||||
<h2 id="org75961a0"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgc310edd" class="outline-2">
|
||||
<h2 id="orgc310edd"><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-org386f712" class="outline-3">
|
||||
<h3 id="org386f712"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org3a2135d" class="outline-3">
|
||||
<h3 id="org3a2135d"><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="org6edf604" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2bf7d87" 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-org27a291d" class="outline-4">
|
||||
<h4 id="org27a291d"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbbf6a2a" class="outline-4">
|
||||
<h4 id="orgbbf6a2a"><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-orge815153" class="outline-4">
|
||||
<h4 id="orge815153"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd5ff847" class="outline-4">
|
||||
<h4 id="orgd5ff847"><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-org9e6f347" class="outline-4">
|
||||
<h4 id="org9e6f347"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd688e5f" class="outline-4">
|
||||
<h4 id="orgd688e5f"><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-org882fb85" class="outline-4">
|
||||
<h4 id="org882fb85"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgbc80f75" class="outline-4">
|
||||
<h4 id="orgbc80f75"><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-orgc4f8659" class="outline-2">
|
||||
<h2 id="orgc4f8659"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org1962ce1" class="outline-2">
|
||||
<h2 id="org1962ce1"><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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#orga0569b5">1. CHBrClF</a>
|
||||
<li><a href="#orgb71fdcc">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org63679f4">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgac24385">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgafd6568">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orge160ae5">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org3487873">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga60744c">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org42356d2">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgc45cb20">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ff08a8">2. N2</a>
|
||||
<li><a href="#org305a850">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org1646763">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga37fa17">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org2b49f19">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org125d605">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9b84a0e">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org9fa2cd1">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0569b5" class="outline-2">
|
||||
<h2 id="orga0569b5"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgb71fdcc" class="outline-2">
|
||||
<h2 id="orgb71fdcc"><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-org63679f4" class="outline-3">
|
||||
<h3 id="org63679f4"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org3487873" class="outline-3">
|
||||
<h3 id="org3487873"><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-orgac24385" class="outline-3">
|
||||
<h3 id="orgac24385"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orga60744c" class="outline-3">
|
||||
<h3 id="orga60744c"><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-orgafd6568" class="outline-3">
|
||||
<h3 id="orgafd6568"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org42356d2" class="outline-3">
|
||||
<h3 id="org42356d2"><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-orge160ae5" class="outline-3">
|
||||
<h3 id="orge160ae5"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgc45cb20" class="outline-3">
|
||||
<h3 id="orgc45cb20"><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-org5ff08a8" class="outline-2">
|
||||
<h2 id="org5ff08a8"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org305a850" class="outline-2">
|
||||
<h2 id="org305a850"><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-org1646763" class="outline-3">
|
||||
<h3 id="org1646763"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org125d605" class="outline-3">
|
||||
<h3 id="org125d605"><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-orga37fa17" class="outline-3">
|
||||
<h3 id="orga37fa17"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9b84a0e" class="outline-3">
|
||||
<h3 id="org9b84a0e"><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-org2b49f19" class="outline-3">
|
||||
<h3 id="org2b49f19"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org9fa2cd1" class="outline-3">
|
||||
<h3 id="org9fa2cd1"><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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:18 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#orgcf75fce">1. Local functions</a>
|
||||
<li><a href="#org82c9b67">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5bd8a39">1.1. Open file</a></li>
|
||||
<li><a href="#orge1a1bc5">1.2. Electron</a></li>
|
||||
<li><a href="#orgd59ac8b">1.3. Nucleus</a>
|
||||
<li><a href="#org017d930">1.1. Open file</a></li>
|
||||
<li><a href="#org17ce44a">1.2. Electron</a></li>
|
||||
<li><a href="#org5bc2875">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org67868a2">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5bb6969">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org2e0425e">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgc51e610">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd05e958">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org305b940">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8661b81">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org180a9bb">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org42e2838">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org55789cd">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgea47d28">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgb55e705">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org26da71e">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org690ea8c">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga61e9cd">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org6420c61">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org2d79038">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org1d1cfdb">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org413af22">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgabc4a65">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org40197e4">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5043bd6">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org0c60b0b">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orge63e388">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org69ad87d">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgbf95fd0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org75b62fd">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org830006e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orge5487f2">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org63550bd">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orga5eecbf">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org617f561">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org5b87016">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orge034fd1">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc12e916">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgda95b4e">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba51d06">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgbfe386a">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org0fe6b33">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org403507c">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org1736e8a">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org273f15c">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga208fb5">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgc7a9c42">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb7d5b6c">2. Read everything</a></li>
|
||||
<li><a href="#org9ea812f">3. Test</a>
|
||||
<li><a href="#org85f87a9">2. Read everything</a></li>
|
||||
<li><a href="#org9b5ae2c">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org06d2728">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org5777d8d">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org7768f38">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org278932d">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org81b868c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org56301ea">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf2c1e8b">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org97dee5e">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-orgcf75fce" class="outline-2">
|
||||
<h2 id="orgcf75fce"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org82c9b67" class="outline-2">
|
||||
<h2 id="org82c9b67"><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-org5bd8a39" class="outline-3">
|
||||
<h3 id="org5bd8a39"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org017d930" class="outline-3">
|
||||
<h3 id="org017d930"><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-orge1a1bc5" class="outline-3">
|
||||
<h3 id="orge1a1bc5"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org17ce44a" class="outline-3">
|
||||
<h3 id="org17ce44a"><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-orgd59ac8b" class="outline-3">
|
||||
<h3 id="orgd59ac8b"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org5bc2875" class="outline-3">
|
||||
<h3 id="org5bc2875"><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-org67868a2" class="outline-4">
|
||||
<h4 id="org67868a2"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgc51e610" class="outline-4">
|
||||
<h4 id="orgc51e610"><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-org5bb6969" class="outline-4">
|
||||
<h4 id="org5bb6969"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgd05e958" class="outline-4">
|
||||
<h4 id="orgd05e958"><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-org2e0425e" class="outline-4">
|
||||
<h4 id="org2e0425e"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org305b940" class="outline-4">
|
||||
<h4 id="org305b940"><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-org8661b81" class="outline-3">
|
||||
<h3 id="org8661b81"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org180a9bb" class="outline-3">
|
||||
<h3 id="org180a9bb"><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-org42e2838" class="outline-4">
|
||||
<h4 id="org42e2838"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org0c60b0b" class="outline-4">
|
||||
<h4 id="org0c60b0b"><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-org55789cd" class="outline-4">
|
||||
<h4 id="org55789cd"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orge63e388" class="outline-4">
|
||||
<h4 id="orge63e388"><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-orgea47d28" class="outline-4">
|
||||
<h4 id="orgea47d28"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org69ad87d" class="outline-4">
|
||||
<h4 id="org69ad87d"><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-orgb55e705" class="outline-4">
|
||||
<h4 id="orgb55e705"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgbf95fd0" class="outline-4">
|
||||
<h4 id="orgbf95fd0"><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-org26da71e" class="outline-4">
|
||||
<h4 id="org26da71e"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org75b62fd" class="outline-4">
|
||||
<h4 id="org75b62fd"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -839,8 +839,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org690ea8c" class="outline-4">
|
||||
<h4 id="org690ea8c"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org830006e" class="outline-4">
|
||||
<h4 id="org830006e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -925,8 +925,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga61e9cd" class="outline-4">
|
||||
<h4 id="orga61e9cd"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orge5487f2" class="outline-4">
|
||||
<h4 id="orge5487f2"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -971,8 +971,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6420c61" class="outline-4">
|
||||
<h4 id="org6420c61"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org63550bd" class="outline-4">
|
||||
<h4 id="org63550bd"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1056,8 +1056,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d79038" class="outline-4">
|
||||
<h4 id="org2d79038"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orga5eecbf" class="outline-4">
|
||||
<h4 id="orga5eecbf"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1137,8 +1137,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d1cfdb" class="outline-4">
|
||||
<h4 id="org1d1cfdb"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org617f561" class="outline-4">
|
||||
<h4 id="org617f561"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1183,8 +1183,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org413af22" class="outline-4">
|
||||
<h4 id="org413af22"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org5b87016" class="outline-4">
|
||||
<h4 id="org5b87016"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1229,8 +1229,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabc4a65" class="outline-4">
|
||||
<h4 id="orgabc4a65"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orge034fd1" class="outline-4">
|
||||
<h4 id="orge034fd1"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1275,8 +1275,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40197e4" class="outline-4">
|
||||
<h4 id="org40197e4"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgc12e916" class="outline-4">
|
||||
<h4 id="orgc12e916"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1321,8 +1321,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5043bd6" class="outline-4">
|
||||
<h4 id="org5043bd6"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgda95b4e" class="outline-4">
|
||||
<h4 id="orgda95b4e"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1377,8 +1377,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgba51d06" class="outline-3">
|
||||
<h3 id="orgba51d06"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgbfe386a" class="outline-3">
|
||||
<h3 id="orgbfe386a"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1404,8 +1404,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fe6b33" class="outline-4">
|
||||
<h4 id="org0fe6b33"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org1736e8a" class="outline-4">
|
||||
<h4 id="org1736e8a"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1428,8 +1428,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org403507c" class="outline-4">
|
||||
<h4 id="org403507c"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org273f15c" class="outline-4">
|
||||
<h4 id="org273f15c"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1478,12 +1478,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga208fb5" class="outline-3">
|
||||
<h3 id="orga208fb5"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgc7a9c42" class="outline-3">
|
||||
<h3 id="orgc7a9c42"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb7d5b6c" class="outline-2">
|
||||
<h2 id="orgb7d5b6c"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org85f87a9" class="outline-2">
|
||||
<h2 id="org85f87a9"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ea812f" class="outline-2">
|
||||
<h2 id="org9ea812f"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org9b5ae2c" class="outline-2">
|
||||
<h2 id="org9b5ae2c"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1605,8 +1605,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06d2728" class="outline-4">
|
||||
<h4 id="org06d2728"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org81b868c" class="outline-4">
|
||||
<h4 id="org81b868c"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1624,8 +1624,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5777d8d" class="outline-4">
|
||||
<h4 id="org5777d8d"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org56301ea" class="outline-4">
|
||||
<h4 id="org56301ea"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1665,8 +1665,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7768f38" class="outline-4">
|
||||
<h4 id="org7768f38"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgf2c1e8b" class="outline-4">
|
||||
<h4 id="orgf2c1e8b"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1774,8 +1774,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org278932d" class="outline-4">
|
||||
<h4 id="org278932d"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org97dee5e" class="outline-4">
|
||||
<h4 id="org97dee5e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1805,7 +1805,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-03-01 Tue 13:18</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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>
|
||||
<!-- 2022-03-01 Tue 13:19 -->
|
||||
<!-- 2022-03-02 Wed 08:15 -->
|
||||
<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="#orgebf491f">1. Verificarlo probes</a>
|
||||
<li><a href="#org5554ed6">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgea7c6b9">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org942ad1c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgfa3ff3e">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org3a59c53">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgdf7e5ec">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6e872ad">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org2168095">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org9b1909e">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org602fe5c">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgaaa27f4">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="#orgbb0c78d">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org48ba515">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebf491f" class="outline-2">
|
||||
<h2 id="orgebf491f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org5554ed6" class="outline-2">
|
||||
<h2 id="org5554ed6"><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-orgea7c6b9" class="outline-3">
|
||||
<h3 id="orgea7c6b9"><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-org6e872ad" class="outline-3">
|
||||
<h3 id="org6e872ad"><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-org942ad1c" class="outline-3">
|
||||
<h3 id="org942ad1c"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org2168095" class="outline-3">
|
||||
<h3 id="org2168095"><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-orgfa3ff3e" class="outline-3">
|
||||
<h3 id="orgfa3ff3e"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org9b1909e" class="outline-3">
|
||||
<h3 id="org9b1909e"><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-org3a59c53" class="outline-3">
|
||||
<h3 id="org3a59c53"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org602fe5c" class="outline-3">
|
||||
<h3 id="org602fe5c"><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-orgdf7e5ec" class="outline-3">
|
||||
<h3 id="orgdf7e5ec"><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-orgaaa27f4" class="outline-3">
|
||||
<h3 id="orgaaa27f4"><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-orgbb0c78d" class="outline-2">
|
||||
<h2 id="orgbb0c78d"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org48ba515" class="outline-2">
|
||||
<h2 id="org48ba515"><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: 2022-03-01 Tue 13:19</p>
|
||||
<p class="date">Created: 2022-03-02 Wed 08:15</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