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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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<!-- 2023-01-25 Wed 10:57 -->
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<!-- 2023-01-26 Thu 13:09 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2023-01-25 Wed 10:57</p>
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||||
<p class="date">Created: 2023-01-26 Thu 13:09</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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<!-- 2023-01-25 Wed 10:56 -->
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<!-- 2023-01-26 Thu 13:09 -->
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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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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6274425">1. Installing QMCkl</a>
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||||
<li><a href="#org72937e3">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org87da088">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org09b592b">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org42e9e59">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org8016c04">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org5c52c3c">2. Using QMCkl</a></li>
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||||
<li><a href="#orgaa8d95f">3. Developing in QMCkl</a>
|
||||
<li><a href="#org9f5cc73">2. Using QMCkl</a></li>
|
||||
<li><a href="#org41f84ed">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org71b3144">3.1. Literate programming</a></li>
|
||||
<li><a href="#org27d6d77">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgf5fdda5">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgbaaf3d1">3.4. Coding rules</a></li>
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<li><a href="#org8351467">3.5. Design of the library</a></li>
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||||
<li><a href="#org32df318">3.6. Naming conventions</a></li>
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||||
<li><a href="#org8cd6909">3.7. Application programming interface</a></li>
|
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<li><a href="#org019184b">3.8. Global state</a></li>
|
||||
<li><a href="#orge5cbd80">3.9. Headers</a></li>
|
||||
<li><a href="#orge11948c">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org0f63dd9">3.11. High-level functions</a></li>
|
||||
<li><a href="#org54b9348">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org49630a3">3.13. Algorithms</a></li>
|
||||
<li><a href="#org760f677">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgdbfc859">3.2. Source code editing</a></li>
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||||
<li><a href="#org6ddae7e">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org7e4e9a9">3.4. Coding rules</a></li>
|
||||
<li><a href="#org0f21a9c">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgce56a0d">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgea062bb">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org51130ff">3.8. Global state</a></li>
|
||||
<li><a href="#org6644c61">3.9. Headers</a></li>
|
||||
<li><a href="#org83d6b48">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org096ae1a">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgfae8f50">3.12. Numerical precision</a></li>
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||||
<li><a href="#orgf850a68">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-org6274425" class="outline-2">
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||||
<h2 id="org6274425"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org72937e3" class="outline-2">
|
||||
<h2 id="org72937e3"><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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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-org87da088" class="outline-3">
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||||
<h3 id="org87da088"><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-org42e9e59" class="outline-3">
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||||
<h3 id="org42e9e59"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org09b592b" class="outline-3">
|
||||
<h3 id="org09b592b"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org8016c04" class="outline-3">
|
||||
<h3 id="org8016c04"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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||||
<p>
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||||
To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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||||
</div>
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</div>
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<div id="outline-container-org5c52c3c" class="outline-2">
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<h2 id="org5c52c3c"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org9f5cc73" class="outline-2">
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||||
<h2 id="org9f5cc73"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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||||
<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-orgaa8d95f" class="outline-2">
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||||
<h2 id="orgaa8d95f"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org41f84ed" class="outline-2">
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<h2 id="org41f84ed"><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-org71b3144" class="outline-3">
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<h3 id="org71b3144"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org760f677" class="outline-3">
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||||
<h3 id="org760f677"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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||||
<p>
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In a traditional source code, most of the lines of source files of a program
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@ -507,8 +507,8 @@ tarball contains the generated source code.
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||||
</div>
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</div>
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<div id="outline-container-org27d6d77" class="outline-3">
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<h3 id="org27d6d77"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgdbfc859" class="outline-3">
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||||
<h3 id="orgdbfc859"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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||||
<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgf5fdda5" class="outline-3">
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||||
<h3 id="orgf5fdda5"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org6ddae7e" class="outline-3">
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||||
<h3 id="org6ddae7e"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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||||
<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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||||
</div>
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||||
<div id="outline-container-orgbaaf3d1" class="outline-3">
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||||
<h3 id="orgbaaf3d1"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org7e4e9a9" class="outline-3">
|
||||
<h3 id="org7e4e9a9"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org8351467" class="outline-3">
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||||
<h3 id="org8351467"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org0f21a9c" class="outline-3">
|
||||
<h3 id="org0f21a9c"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ 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-org32df318" class="outline-3">
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||||
<h3 id="org32df318"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgce56a0d" class="outline-3">
|
||||
<h3 id="orgce56a0d"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org8cd6909" class="outline-3">
|
||||
<h3 id="org8cd6909"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgea062bb" class="outline-3">
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||||
<h3 id="orgea062bb"><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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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org019184b" class="outline-3">
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||||
<h3 id="org019184b"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org51130ff" class="outline-3">
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||||
<h3 id="org51130ff"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org3ce2213">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orge1f8234">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
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QMCkl functions.
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||||
</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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||||
<div id="outline-container-orge5cbd80" class="outline-3">
|
||||
<h3 id="orge5cbd80"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org6644c61" class="outline-3">
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||||
<h3 id="org6644c61"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge11948c" class="outline-3">
|
||||
<h3 id="orge11948c"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org83d6b48" class="outline-3">
|
||||
<h3 id="org83d6b48"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org3ce2213"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orge1f8234"><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-org0f63dd9" class="outline-3">
|
||||
<h3 id="org0f63dd9"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org096ae1a" class="outline-3">
|
||||
<h3 id="org096ae1a"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54b9348" class="outline-3">
|
||||
<h3 id="org54b9348"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgfae8f50" class="outline-3">
|
||||
<h3 id="orgfae8f50"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -841,7 +841,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org3ce2213"><code>context</code></a> variable.
|
||||
specified in the <a href="#orge1f8234"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49630a3" class="outline-3">
|
||||
<h3 id="org49630a3"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgf850a68" class="outline-3">
|
||||
<h3 id="orgf850a68"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-25 Wed 10:57 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0f3e2db">1. Introduction</a></li>
|
||||
<li><a href="#org992dd3f">2. Context</a>
|
||||
<li><a href="#orge176d90">1. Introduction</a></li>
|
||||
<li><a href="#org5019442">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc50975a">2.1. Constant data</a>
|
||||
<li><a href="#org1ca2485">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org89e88e7">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgbd6d7d3">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8557090">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org5279b9c">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd470adf">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgdaa662e">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcab33c0">2.1.2. Access functions</a>
|
||||
<li><a href="#org24f5790">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0b4114b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgb4adcfb">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb523088">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1b090ee">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39775cf">2.2. Computed data</a>
|
||||
<li><a href="#orga0f9358">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgdcd328c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org4d9ffba">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgc2bd4ee">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgbf5c3c0">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org76a2828">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgdb5bbc2">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a276ab">3. Radial part</a>
|
||||
<li><a href="#org5eda9e2">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1205bb">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org93448cf">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org618c227">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org68a20b2">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org63646bc">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org0ffcc40">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea37ff1">4. Polynomial part</a>
|
||||
<li><a href="#org7a939ad">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7693462">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org9ec4f68">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org1a1552a">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org81466e8">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4823d6">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgbd9f7f8">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org7128666">5.1. Values only</a>
|
||||
<li><a href="#org847d01b">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org527d0e1">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org747f42c">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org91fade3">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgf1e4573">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org7d97cf0">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgc16ef02">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2885b6f">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgaa8157b">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8107e4">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org714b225">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgf4b7d5a">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org738b532">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3243e16">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgfd55cb7">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f3e2db" class="outline-2">
|
||||
<h2 id="org0f3e2db"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orge176d90" class="outline-2">
|
||||
<h2 id="orge176d90"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org992dd3f" class="outline-2">
|
||||
<h2 id="org992dd3f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org5019442" class="outline-2">
|
||||
<h2 id="org5019442"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc50975a" class="outline-3">
|
||||
<h3 id="orgc50975a"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org1ca2485" class="outline-3">
|
||||
<h3 id="org1ca2485"><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="orge3df980" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge488432" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -649,7 +649,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org81ffff0"><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="org7fa34ba"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -686,7 +686,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org467d0dd"><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="org8db4e5c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -724,17 +724,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89e88e7" class="outline-4">
|
||||
<h4 id="org89e88e7"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgbd6d7d3" class="outline-4">
|
||||
<h4 id="orgbd6d7d3"><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="#org992dd3f">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5019442">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8557090" class="outline-5">
|
||||
<h5 id="org8557090"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd470adf" class="outline-5">
|
||||
<h5 id="orgd470adf"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -858,8 +858,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5279b9c" class="outline-5">
|
||||
<h5 id="org5279b9c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgdaa662e" class="outline-5">
|
||||
<h5 id="orgdaa662e"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1042,17 +1042,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcab33c0" class="outline-4">
|
||||
<h4 id="orgcab33c0"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org24f5790" class="outline-4">
|
||||
<h4 id="org24f5790"><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="#org992dd3f">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5019442">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b4114b" class="outline-5">
|
||||
<h5 id="org0b4114b"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb523088" class="outline-5">
|
||||
<h5 id="orgb523088"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1174,8 +1174,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4adcfb" class="outline-5">
|
||||
<h5 id="orgb4adcfb"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org1b090ee" class="outline-5">
|
||||
<h5 id="org1b090ee"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1359,8 +1359,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39775cf" class="outline-3">
|
||||
<h3 id="org39775cf"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orga0f9358" class="outline-3">
|
||||
<h3 id="orga0f9358"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1435,8 +1435,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcd328c" class="outline-4">
|
||||
<h4 id="orgdcd328c"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgbf5c3c0" class="outline-4">
|
||||
<h4 id="orgbf5c3c0"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1450,8 +1450,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d9ffba" class="outline-4">
|
||||
<h4 id="org4d9ffba"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org76a2828" class="outline-4">
|
||||
<h4 id="org76a2828"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1481,8 +1481,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2bd4ee" class="outline-4">
|
||||
<h4 id="orgc2bd4ee"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgdb5bbc2" class="outline-4">
|
||||
<h4 id="orgdb5bbc2"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1495,7 +1495,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org93448cf">3.2</a>.
|
||||
See section <a href="#org63646bc">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1508,7 +1508,7 @@ See section <a href="#org93448cf">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org618c227">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org0ffcc40">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1522,7 +1522,7 @@ evaluated at the current coordinates. See section <a href="#org618c227">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="#orga4823d6">5</a>.
|
||||
See section <a href="#orgbd9f7f8">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1547,7 +1547,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orga4823d6">5</a>.
|
||||
the current coordinates. See section <a href="#orgbd9f7f8">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1566,12 +1566,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a276ab" class="outline-2">
|
||||
<h2 id="org5a276ab"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org5eda9e2" class="outline-2">
|
||||
<h2 id="org5eda9e2"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf1205bb" class="outline-3">
|
||||
<h3 id="orgf1205bb"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org68a20b2" class="outline-3">
|
||||
<h3 id="org68a20b2"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1742,10 +1742,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93448cf" class="outline-3">
|
||||
<h3 id="org93448cf"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org63646bc" class="outline-3">
|
||||
<h3 id="org63646bc"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org1043ed5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0eb753" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1904,10 +1904,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org618c227" class="outline-3">
|
||||
<h3 id="org618c227"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org0ffcc40" class="outline-3">
|
||||
<h3 id="org0ffcc40"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org5b5f634" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0b488b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2159,8 +2159,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea37ff1" class="outline-2">
|
||||
<h2 id="orgea37ff1"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org7a939ad" class="outline-2">
|
||||
<h2 id="org7a939ad"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2180,8 +2180,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7693462" class="outline-3">
|
||||
<h3 id="org7693462"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org1a1552a" class="outline-3">
|
||||
<h3 id="org1a1552a"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2193,7 +2193,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org318d231" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c2aa50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2331,8 +2331,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ec4f68" class="outline-3">
|
||||
<h3 id="org9ec4f68"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org81466e8" class="outline-3">
|
||||
<h3 id="org81466e8"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2377,7 +2377,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org5567f4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d2c972" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3156,18 +3156,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4823d6" class="outline-2">
|
||||
<h2 id="orga4823d6"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgbd9f7f8" class="outline-2">
|
||||
<h2 id="orgbd9f7f8"><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-org7128666" class="outline-3">
|
||||
<h3 id="org7128666"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org847d01b" class="outline-3">
|
||||
<h3 id="org847d01b"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org527d0e1" class="outline-4">
|
||||
<h4 id="org527d0e1"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgf1e4573" class="outline-4">
|
||||
<h4 id="orgf1e4573"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgfaec2d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab11c7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3403,10 +3403,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org747f42c" class="outline-4">
|
||||
<h4 id="org747f42c"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7d97cf0" class="outline-4">
|
||||
<h4 id="org7d97cf0"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgf886fe3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org79f1f6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3564,8 +3564,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91fade3" class="outline-4">
|
||||
<h4 id="org91fade3"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgc16ef02" class="outline-4">
|
||||
<h4 id="orgc16ef02"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3614,14 +3614,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2885b6f" class="outline-3">
|
||||
<h3 id="org2885b6f"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgaa8157b" class="outline-3">
|
||||
<h3 id="orgaa8157b"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf8107e4" class="outline-4">
|
||||
<h4 id="orgf8107e4"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org738b532" class="outline-4">
|
||||
<h4 id="org738b532"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orga572ccf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8693699" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3886,10 +3886,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org714b225" class="outline-4">
|
||||
<h4 id="org714b225"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3243e16" class="outline-4">
|
||||
<h4 id="org3243e16"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org5a09aeb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8970ef4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4048,8 +4048,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf4b7d5a" class="outline-4">
|
||||
<h4 id="orgf4b7d5a"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgfd55cb7" class="outline-4">
|
||||
<h4 id="orgfd55cb7"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4101,7 +4101,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:57</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
172
qmckl_blas.html
172
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbc3a32e">-</a></li>
|
||||
<li><a href="#org28b5fdb">1. Data types</a>
|
||||
<li><a href="#org758f97b">-</a></li>
|
||||
<li><a href="#org5ea3246">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org300d603">1.1. Vector</a></li>
|
||||
<li><a href="#org3d585bf">1.2. Matrix</a></li>
|
||||
<li><a href="#org8d41f15">1.3. Tensor</a></li>
|
||||
<li><a href="#org24278b2">1.4. Reshaping</a>
|
||||
<li><a href="#orgb46e5dc">1.1. Vector</a></li>
|
||||
<li><a href="#orgdd03d1e">1.2. Matrix</a></li>
|
||||
<li><a href="#org2415fc9">1.3. Tensor</a></li>
|
||||
<li><a href="#orgcf401c2">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgb286be4">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgcccb8e5">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org6292008">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org929045d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8c8c6d7">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgfbe49cf">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgfe864f5">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga8fb6f6">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgce6dfab">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgbfec075">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgc8114ed">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgad84cb1">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9374a60">1.5. Access macros</a></li>
|
||||
<li><a href="#orgee9b497">1.6. Set all elements</a>
|
||||
<li><a href="#org784bcaf">1.5. Access macros</a></li>
|
||||
<li><a href="#org86595c5">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orge338984">1.6.1. Vector</a></li>
|
||||
<li><a href="#org8a9138c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org6bae18a">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgb00c145">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgea4c2bc">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgd719a6f">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77e00dc">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org7ae852f">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d602bd">2. Matrix operations</a>
|
||||
<li><a href="#org1571a9c">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org7d71a73">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org293ab91">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org34cf942">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org36fd7bf">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org77be2c7">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org004b0bc">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7189c02">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org27f023d">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org065d488">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgd6512da">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org308e46f">2.5.1. C interface</a></li>
|
||||
<li><a href="#org53319fd">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b234e9">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org7d28116">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc3a32e" class="outline-2">
|
||||
<h2 id="orgbc3a32e">-</h2>
|
||||
<div class="outline-text-2" id="text-orgbc3a32e">
|
||||
<div id="outline-container-org758f97b" class="outline-2">
|
||||
<h2 id="org758f97b">-</h2>
|
||||
<div class="outline-text-2" id="text-org758f97b">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -407,12 +407,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28b5fdb" class="outline-2">
|
||||
<h2 id="org28b5fdb"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org5ea3246" class="outline-2">
|
||||
<h2 id="org5ea3246"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org300d603" class="outline-3">
|
||||
<h3 id="org300d603"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgb46e5dc" class="outline-3">
|
||||
<h3 id="orgb46e5dc"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -466,8 +466,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d585bf" class="outline-3">
|
||||
<h3 id="org3d585bf"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgdd03d1e" class="outline-3">
|
||||
<h3 id="orgdd03d1e"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -527,8 +527,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d41f15" class="outline-3">
|
||||
<h3 id="org8d41f15"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org2415fc9" class="outline-3">
|
||||
<h3 id="org2415fc9"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -595,16 +595,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24278b2" class="outline-3">
|
||||
<h3 id="org24278b2"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgcf401c2" class="outline-3">
|
||||
<h3 id="orgcf401c2"><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-orgb286be4" class="outline-4">
|
||||
<h4 id="orgb286be4"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgfe864f5" class="outline-4">
|
||||
<h4 id="orgfe864f5"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -620,8 +620,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcccb8e5" class="outline-4">
|
||||
<h4 id="orgcccb8e5"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orga8fb6f6" class="outline-4">
|
||||
<h4 id="orga8fb6f6"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -637,8 +637,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6292008" class="outline-4">
|
||||
<h4 id="org6292008"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgce6dfab" class="outline-4">
|
||||
<h4 id="orgce6dfab"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -652,8 +652,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org929045d" class="outline-4">
|
||||
<h4 id="org929045d"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgbfec075" class="outline-4">
|
||||
<h4 id="orgbfec075"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -669,8 +669,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c8c6d7" class="outline-4">
|
||||
<h4 id="org8c8c6d7"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgc8114ed" class="outline-4">
|
||||
<h4 id="orgc8114ed"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -684,8 +684,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbe49cf" class="outline-4">
|
||||
<h4 id="orgfbe49cf"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgad84cb1" class="outline-4">
|
||||
<h4 id="orgad84cb1"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -702,8 +702,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9374a60" class="outline-3">
|
||||
<h3 id="org9374a60"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org784bcaf" class="outline-3">
|
||||
<h3 id="org784bcaf"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -727,12 +727,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee9b497" class="outline-3">
|
||||
<h3 id="orgee9b497"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org86595c5" class="outline-3">
|
||||
<h3 id="org86595c5"><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-orge338984" class="outline-4">
|
||||
<h4 id="orge338984"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgb00c145" class="outline-4">
|
||||
<h4 id="orgb00c145"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -742,8 +742,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a9138c" class="outline-4">
|
||||
<h4 id="org8a9138c"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgea4c2bc" class="outline-4">
|
||||
<h4 id="orgea4c2bc"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -753,8 +753,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bae18a" class="outline-4">
|
||||
<h4 id="org6bae18a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgd719a6f" class="outline-4">
|
||||
<h4 id="orgd719a6f"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -765,8 +765,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77e00dc" class="outline-3">
|
||||
<h3 id="org77e00dc"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org7ae852f" class="outline-3">
|
||||
<h3 id="org7ae852f"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -849,12 +849,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d602bd" class="outline-2">
|
||||
<h2 id="org5d602bd"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org1571a9c" class="outline-2">
|
||||
<h2 id="org1571a9c"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7d71a73" class="outline-3">
|
||||
<h3 id="org7d71a73"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org004b0bc" class="outline-3">
|
||||
<h3 id="org004b0bc"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -866,7 +866,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orga2b0dce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf664284" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1025,8 +1025,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org293ab91" class="outline-3">
|
||||
<h3 id="org293ab91"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org7189c02" class="outline-3">
|
||||
<h3 id="org7189c02"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1035,7 +1035,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org228676a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e4868a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1221,8 +1221,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34cf942" class="outline-3">
|
||||
<h3 id="org34cf942"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org27f023d" class="outline-3">
|
||||
<h3 id="org27f023d"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1234,7 +1234,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org521a969" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org96ed4fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36fd7bf" class="outline-3">
|
||||
<h3 id="org36fd7bf"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org065d488" class="outline-3">
|
||||
<h3 id="org065d488"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1347,7 +1347,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org9050c2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0cf36e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1543,8 +1543,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77be2c7" class="outline-3">
|
||||
<h3 id="org77be2c7"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgd6512da" class="outline-3">
|
||||
<h3 id="orgd6512da"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1554,7 +1554,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org5eac034" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38b2ef5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1676,13 +1676,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org308e46f" class="outline-4">
|
||||
<h4 id="org308e46f"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org53319fd" class="outline-4">
|
||||
<h4 id="org53319fd"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b234e9" class="outline-3">
|
||||
<h3 id="org7b234e9"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org7d28116" class="outline-3">
|
||||
<h3 id="org7d28116"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1745,7 +1745,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:08 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org35c2c30">1. Context handling</a>
|
||||
<li><a href="#orgc838c73">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8e068c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgefb5db9">1.2. Creation</a></li>
|
||||
<li><a href="#orgff68be8">1.3. Locking</a></li>
|
||||
<li><a href="#org666faed">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgcbb37da">1.5. Destroy</a></li>
|
||||
<li><a href="#org60d7757">1.1. Data structure</a></li>
|
||||
<li><a href="#org83d828e">1.2. Creation</a></li>
|
||||
<li><a href="#org51091d5">1.3. Locking</a></li>
|
||||
<li><a href="#orgcdbd0d0">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org64bec93">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35c2c30" class="outline-2">
|
||||
<h2 id="org35c2c30"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgc838c73" class="outline-2">
|
||||
<h2 id="orgc838c73"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -351,7 +351,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orga082413"><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="org88244d5"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8e068c" class="outline-3">
|
||||
<h3 id="orgc8e068c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org60d7757" class="outline-3">
|
||||
<h3 id="org60d7757"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgefb5db9"><code>qmckl_context_create</code></a> <a href="#orgcbb37da"><code>qmckl_context_destroy</code></a> and <a href="#org666faed"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org83d828e"><code>qmckl_context_create</code></a> <a href="#org64bec93"><code>qmckl_context_destroy</code></a> and <a href="#orgcdbd0d0"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefb5db9" class="outline-3">
|
||||
<h3 id="orgefb5db9"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org83d828e" class="outline-3">
|
||||
<h3 id="org83d828e"><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.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgff68be8" class="outline-3">
|
||||
<h3 id="orgff68be8"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org51091d5" class="outline-3">
|
||||
<h3 id="org51091d5"><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
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org666faed" class="outline-3">
|
||||
<h3 id="org666faed"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgcdbd0d0" class="outline-3">
|
||||
<h3 id="orgcdbd0d0"><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
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcbb37da" class="outline-3">
|
||||
<h3 id="orgcbb37da"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org64bec93" class="outline-3">
|
||||
<h3 id="org64bec93"><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.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:08</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>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcc93108">1. Context</a>
|
||||
<li><a href="#org71ce77b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga09127d">1.1. Data structure</a></li>
|
||||
<li><a href="#org5ee8978">1.2. Access functions</a></li>
|
||||
<li><a href="#org7dd177d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5efe62e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org01e314a">1.5. Test</a></li>
|
||||
<li><a href="#org8a59ea5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbba0c6e">1.2. Access functions</a></li>
|
||||
<li><a href="#org3f93c8f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9e4dcae">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgbfd7c3c">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org814fd3b">2. Computation</a>
|
||||
<li><a href="#orgfc3c5fd">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org65ab6f2">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgd82d03a">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org5b5d86e">2.1.1. Get</a></li>
|
||||
<li><a href="#org268f08e">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga0435ae">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org69a6391">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4683b21">2.1.5. Test</a></li>
|
||||
<li><a href="#orgce14fc2">2.1.1. Get</a></li>
|
||||
<li><a href="#org32d4550">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9d6680f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf80d1cf">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org6fb1a3e">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org64a2272">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgc9c221f">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org2508b50">2.2.1. Get</a></li>
|
||||
<li><a href="#org5dacdc7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd8c3d6b">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgcdc3c71">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org7bd6e04">2.2.1. Get</a></li>
|
||||
<li><a href="#org4a41f20">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7fa06d1">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org0a58f22">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc93108" class="outline-2">
|
||||
<h2 id="orgcc93108"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org71ce77b" class="outline-2">
|
||||
<h2 id="org71ce77b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga09127d" class="outline-3">
|
||||
<h3 id="orga09127d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8a59ea5" class="outline-3">
|
||||
<h3 id="org8a59ea5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ee8978" class="outline-3">
|
||||
<h3 id="org5ee8978"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbba0c6e" class="outline-3">
|
||||
<h3 id="orgbba0c6e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dd177d" class="outline-3">
|
||||
<h3 id="org7dd177d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3f93c8f" class="outline-3">
|
||||
<h3 id="org3f93c8f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5efe62e" class="outline-3">
|
||||
<h3 id="org5efe62e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org9e4dcae" class="outline-3">
|
||||
<h3 id="org9e4dcae"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org01e314a" class="outline-3">
|
||||
<h3 id="org01e314a"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgbfd7c3c" class="outline-3">
|
||||
<h3 id="orgbfd7c3c"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org814fd3b" class="outline-2">
|
||||
<h2 id="org814fd3b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfc3c5fd" class="outline-2">
|
||||
<h2 id="orgfc3c5fd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org65ab6f2" class="outline-3">
|
||||
<h3 id="org65ab6f2"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgd82d03a" class="outline-3">
|
||||
<h3 id="orgd82d03a"><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-org5b5d86e" class="outline-4">
|
||||
<h4 id="org5b5d86e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgce14fc2" class="outline-4">
|
||||
<h4 id="orgce14fc2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org268f08e" class="outline-4">
|
||||
<h4 id="org268f08e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org32d4550" class="outline-4">
|
||||
<h4 id="org32d4550"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0435ae" class="outline-4">
|
||||
<h4 id="orga0435ae"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org9d6680f" class="outline-4">
|
||||
<h4 id="org9d6680f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org4b3592c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbaedbcd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69a6391" class="outline-4">
|
||||
<h4 id="org69a6391"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgf80d1cf" class="outline-4">
|
||||
<h4 id="orgf80d1cf"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgbab4f53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99e8b30" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4683b21" class="outline-4">
|
||||
<h4 id="org4683b21"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org6fb1a3e" class="outline-4">
|
||||
<h4 id="org6fb1a3e"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64a2272" class="outline-3">
|
||||
<h3 id="org64a2272"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgc9c221f" class="outline-3">
|
||||
<h3 id="orgc9c221f"><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-org2508b50" class="outline-4">
|
||||
<h4 id="org2508b50"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7bd6e04" class="outline-4">
|
||||
<h4 id="org7bd6e04"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dacdc7" class="outline-4">
|
||||
<h4 id="org5dacdc7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org4a41f20" class="outline-4">
|
||||
<h4 id="org4a41f20"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8c3d6b" class="outline-4">
|
||||
<h4 id="orgd8c3d6b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org7fa06d1" class="outline-4">
|
||||
<h4 id="org7fa06d1"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9c4d2fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7719f5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdc3c71" class="outline-4">
|
||||
<h4 id="orgcdc3c71"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org0a58f22" class="outline-4">
|
||||
<h4 id="org0a58f22"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgc9b6ee3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7859eb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:57 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9cdf2f7">1. Squared distance</a>
|
||||
<li><a href="#org3789d93">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org32b0696">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org965df44">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb6baa4e">1.1.1. Performance</a></li>
|
||||
<li><a href="#org94190ea">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4f7f47">2. Distance</a>
|
||||
<li><a href="#org61869e9">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgee95fe5">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org0576fe2">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3db138e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfe632e5">2.1.2. C header</a></li>
|
||||
<li><a href="#org4f9cf9c">2.1.3. Source</a></li>
|
||||
<li><a href="#orgbacde0d">2.1.4. Performance</a></li>
|
||||
<li><a href="#org5895193">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd7ae61d">2.1.2. C header</a></li>
|
||||
<li><a href="#org0f2b256">2.1.3. Source</a></li>
|
||||
<li><a href="#org5e3bf38">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3075d8">3. Rescaled Distance</a>
|
||||
<li><a href="#orga935a1f">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1fd9c65">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgccbfc80">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2b63610">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc3d89e2">3.1.2. C header</a></li>
|
||||
<li><a href="#org7fa9e11">3.1.3. Source</a></li>
|
||||
<li><a href="#orgc90e073">3.1.4. Performance</a></li>
|
||||
<li><a href="#org0012514">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8ee3825">3.1.2. C header</a></li>
|
||||
<li><a href="#orga76394c">3.1.3. Source</a></li>
|
||||
<li><a href="#orgb3dfaf9">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2f26b4">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org6cf5769">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org32cf3e8">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org3d4b789">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cdf2f7" class="outline-2">
|
||||
<h2 id="org9cdf2f7"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org3789d93" class="outline-2">
|
||||
<h2 id="org3789d93"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org32b0696" class="outline-3">
|
||||
<h3 id="org32b0696"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org965df44" class="outline-3">
|
||||
<h3 id="org965df44"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgf43a228" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd207f5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6baa4e" class="outline-4">
|
||||
<h4 id="orgb6baa4e"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org94190ea" class="outline-4">
|
||||
<h4 id="org94190ea"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd4f7f47" class="outline-2">
|
||||
<h2 id="orgd4f7f47"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org61869e9" class="outline-2">
|
||||
<h2 id="org61869e9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgee95fe5" class="outline-3">
|
||||
<h3 id="orgee95fe5"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org0576fe2" class="outline-3">
|
||||
<h3 id="org0576fe2"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org838b4e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f6b8c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3db138e" class="outline-4">
|
||||
<h4 id="org3db138e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5895193" class="outline-4">
|
||||
<h4 id="org5895193"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe632e5" class="outline-4">
|
||||
<h4 id="orgfe632e5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd7ae61d" class="outline-4">
|
||||
<h4 id="orgd7ae61d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f9cf9c" class="outline-4">
|
||||
<h4 id="org4f9cf9c"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0f2b256" class="outline-4">
|
||||
<h4 id="org0f2b256"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbacde0d" class="outline-4">
|
||||
<h4 id="orgbacde0d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5e3bf38" class="outline-4">
|
||||
<h4 id="org5e3bf38"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3075d8" class="outline-2">
|
||||
<h2 id="orga3075d8"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orga935a1f" class="outline-2">
|
||||
<h2 id="orga935a1f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org1fd9c65" class="outline-3">
|
||||
<h3 id="org1fd9c65"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgccbfc80" class="outline-3">
|
||||
<h3 id="orgccbfc80"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1049,7 +1049,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org4a0f14a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ef2020" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b63610" class="outline-4">
|
||||
<h4 id="org2b63610"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0012514" class="outline-4">
|
||||
<h4 id="org0012514"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3d89e2" class="outline-4">
|
||||
<h4 id="orgc3d89e2"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8ee3825" class="outline-4">
|
||||
<h4 id="org8ee3825"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fa9e11" class="outline-4">
|
||||
<h4 id="org7fa9e11"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga76394c" class="outline-4">
|
||||
<h4 id="orga76394c"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc90e073" class="outline-4">
|
||||
<h4 id="orgc90e073"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb3dfaf9" class="outline-4">
|
||||
<h4 id="orgb3dfaf9"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb2f26b4" class="outline-2">
|
||||
<h2 id="orgb2f26b4"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org6cf5769" class="outline-2">
|
||||
<h2 id="org6cf5769"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org32cf3e8" class="outline-3">
|
||||
<h3 id="org32cf3e8"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org3d4b789" class="outline-3">
|
||||
<h3 id="org3d4b789"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1451,7 +1451,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org0aaf9b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org939b4eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1789,7 +1789,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:57</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:57 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9280f7f">1. Context</a>
|
||||
<li><a href="#orgf7baa55">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org749e5af">1.1. Data structure</a></li>
|
||||
<li><a href="#orga216643">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orge0379fe">1.3. Access functions</a>
|
||||
<li><a href="#org0d223d8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd8c67ad">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc65a50d">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org11aa6a9">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org6d3b693">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org5f4d6f7">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org1e1a97f">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org28ae3e8">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org41d306d">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac095fa">1.4. Test</a></li>
|
||||
<li><a href="#org7a946a6">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f577ab">2. Computation</a>
|
||||
<li><a href="#org642315d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org20a41ea">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orge57ed4a">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2996b3e">2.1.1. Get</a></li>
|
||||
<li><a href="#org58f7d17">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdba4e76">2.1.3. Test</a></li>
|
||||
<li><a href="#org722187f">2.1.1. Get</a></li>
|
||||
<li><a href="#org6fc1d5b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7f26f6c">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7cff201">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgb6ab8e2">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org7ded3f1">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfc747d2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org59d6829">2.2.3. Test</a></li>
|
||||
<li><a href="#orgaf9557e">2.2.1. Get</a></li>
|
||||
<li><a href="#org46f7a2f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7eaccba">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3dcf594">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgd5719a5">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0227b45">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd0efaef">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd748d81">2.3.3. Test</a></li>
|
||||
<li><a href="#org5791250">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb02ed37">2.3.2. Compute</a></li>
|
||||
<li><a href="#org00f07f0">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76fdc83">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgb90a090">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc736f7c">2.4.1. Get</a></li>
|
||||
<li><a href="#org438e149">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9b01447">2.4.3. Test</a></li>
|
||||
<li><a href="#org1a0c8e9">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf08b53e">2.4.2. Compute</a></li>
|
||||
<li><a href="#org68f4025">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0824c2f">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgaf795f7">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9280f7f" class="outline-2">
|
||||
<h2 id="org9280f7f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf7baa55" class="outline-2">
|
||||
<h2 id="orgf7baa55"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org749e5af" class="outline-3">
|
||||
<h3 id="org749e5af"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0d223d8" class="outline-3">
|
||||
<h3 id="org0d223d8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga216643" class="outline-3">
|
||||
<h3 id="orga216643"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd8c67ad" class="outline-3">
|
||||
<h3 id="orgd8c67ad"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0379fe" class="outline-3">
|
||||
<h3 id="orge0379fe"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgc65a50d" class="outline-3">
|
||||
<h3 id="orgc65a50d"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11aa6a9" class="outline-4">
|
||||
<h4 id="org11aa6a9"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org1e1a97f" class="outline-4">
|
||||
<h4 id="org1e1a97f"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d3b693" class="outline-4">
|
||||
<h4 id="org6d3b693"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org28ae3e8" class="outline-4">
|
||||
<h4 id="org28ae3e8"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f4d6f7" class="outline-4">
|
||||
<h4 id="org5f4d6f7"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org41d306d" class="outline-4">
|
||||
<h4 id="org41d306d"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac095fa" class="outline-3">
|
||||
<h3 id="orgac095fa"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7a946a6" class="outline-3">
|
||||
<h3 id="org7a946a6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f577ab" class="outline-2">
|
||||
<h2 id="org8f577ab"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org642315d" class="outline-2">
|
||||
<h2 id="org642315d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20a41ea" class="outline-3">
|
||||
<h3 id="org20a41ea"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orge57ed4a" class="outline-3">
|
||||
<h3 id="orge57ed4a"><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-org2996b3e" class="outline-4">
|
||||
<h4 id="org2996b3e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org722187f" class="outline-4">
|
||||
<h4 id="org722187f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58f7d17" class="outline-4">
|
||||
<h4 id="org58f7d17"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org6fc1d5b" class="outline-4">
|
||||
<h4 id="org6fc1d5b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7324002" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ef6de0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdba4e76" class="outline-4">
|
||||
<h4 id="orgdba4e76"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7f26f6c" class="outline-4">
|
||||
<h4 id="org7f26f6c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cff201" class="outline-3">
|
||||
<h3 id="org7cff201"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgb6ab8e2" class="outline-3">
|
||||
<h3 id="orgb6ab8e2"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ded3f1" class="outline-4">
|
||||
<h4 id="org7ded3f1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgaf9557e" class="outline-4">
|
||||
<h4 id="orgaf9557e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc747d2" class="outline-4">
|
||||
<h4 id="orgfc747d2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org46f7a2f" class="outline-4">
|
||||
<h4 id="org46f7a2f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga0fdbf3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org66cb33b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59d6829" class="outline-4">
|
||||
<h4 id="org59d6829"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org7eaccba" class="outline-4">
|
||||
<h4 id="org7eaccba"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3dcf594" class="outline-3">
|
||||
<h3 id="org3dcf594"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgd5719a5" class="outline-3">
|
||||
<h3 id="orgd5719a5"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org0227b45" class="outline-4">
|
||||
<h4 id="org0227b45"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5791250" class="outline-4">
|
||||
<h4 id="org5791250"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0efaef" class="outline-4">
|
||||
<h4 id="orgd0efaef"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb02ed37" class="outline-4">
|
||||
<h4 id="orgb02ed37"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgb3a2995" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28b5081" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd748d81" class="outline-4">
|
||||
<h4 id="orgd748d81"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org00f07f0" class="outline-4">
|
||||
<h4 id="org00f07f0"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76fdc83" class="outline-3">
|
||||
<h3 id="org76fdc83"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgb90a090" class="outline-3">
|
||||
<h3 id="orgb90a090"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc736f7c" class="outline-4">
|
||||
<h4 id="orgc736f7c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org1a0c8e9" class="outline-4">
|
||||
<h4 id="org1a0c8e9"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org438e149" class="outline-4">
|
||||
<h4 id="org438e149"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf08b53e" class="outline-4">
|
||||
<h4 id="orgf08b53e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org3014168" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb98fe27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b01447" class="outline-4">
|
||||
<h4 id="org9b01447"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org68f4025" class="outline-4">
|
||||
<h4 id="org68f4025"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0824c2f" class="outline-3">
|
||||
<h3 id="org0824c2f"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgaf795f7" class="outline-3">
|
||||
<h3 id="orgaf795f7"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:57</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7770178">-</a></li>
|
||||
<li><a href="#org0b5fc29">1. Decoding errors</a></li>
|
||||
<li><a href="#orgcf8d439">2. Data structure in context</a></li>
|
||||
<li><a href="#org112cf20">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org3a66ec6">4. Get the error</a></li>
|
||||
<li><a href="#orga2c5d09">5. Failing</a></li>
|
||||
<li><a href="#org21bd4bb">6. Last error</a>
|
||||
<li><a href="#org6e3a56a">-</a></li>
|
||||
<li><a href="#orgc714880">1. Decoding errors</a></li>
|
||||
<li><a href="#org070cbef">2. Data structure in context</a></li>
|
||||
<li><a href="#org04c4014">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgbcc2191">4. Get the error</a></li>
|
||||
<li><a href="#orge62dc1a">5. Failing</a></li>
|
||||
<li><a href="#org014413e">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org67c772a">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org19e47a0">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9159504">7. Helper functions for debugging</a>
|
||||
<li><a href="#org4e83227">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgd312427">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org69feb03">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7770178" class="outline-2">
|
||||
<h2 id="org7770178">-</h2>
|
||||
<div class="outline-text-2" id="text-org7770178">
|
||||
<div id="outline-container-org6e3a56a" class="outline-2">
|
||||
<h2 id="org6e3a56a">-</h2>
|
||||
<div class="outline-text-2" id="text-org6e3a56a">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org06a3573"><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="org9425d97"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgc0f1ead" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6d4fd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b5fc29" class="outline-2">
|
||||
<h2 id="org0b5fc29"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgc714880" class="outline-2">
|
||||
<h2 id="orgc714880"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcf8d439" class="outline-2">
|
||||
<h2 id="orgcf8d439"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org070cbef" class="outline-2">
|
||||
<h2 id="org070cbef"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org112cf20" class="outline-2">
|
||||
<h2 id="org112cf20"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org04c4014" class="outline-2">
|
||||
<h2 id="org04c4014"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3a66ec6" class="outline-2">
|
||||
<h2 id="org3a66ec6"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgbcc2191" class="outline-2">
|
||||
<h2 id="orgbcc2191"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga2c5d09" class="outline-2">
|
||||
<h2 id="orga2c5d09"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orge62dc1a" class="outline-2">
|
||||
<h2 id="orge62dc1a"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21bd4bb" class="outline-2">
|
||||
<h2 id="org21bd4bb"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org014413e" class="outline-2">
|
||||
<h2 id="org014413e"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org67c772a" class="outline-3">
|
||||
<h3 id="org67c772a"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org19e47a0" class="outline-3">
|
||||
<h3 id="org19e47a0"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9159504" class="outline-2">
|
||||
<h2 id="org9159504"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org4e83227" class="outline-2">
|
||||
<h2 id="org4e83227"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd312427" class="outline-3">
|
||||
<h3 id="orgd312427"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org69feb03" class="outline-3">
|
||||
<h3 id="org69feb03"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:08 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4d5b234">1. Python</a>
|
||||
<li><a href="#orge54e961">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org35a1c86">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org5d31f2d">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ef8d4f">2. Fortran</a>
|
||||
<li><a href="#orgc521fbe">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org109e922">2.1. Checking errors</a></li>
|
||||
<li><a href="#org7f8717b">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org119bdb6">2.1. Checking errors</a></li>
|
||||
<li><a href="#org4b16f92">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d5b234" class="outline-2">
|
||||
<h2 id="org4d5b234"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orge54e961" class="outline-2">
|
||||
<h2 id="orge54e961"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org35a1c86" class="outline-3">
|
||||
<h3 id="org35a1c86"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org5d31f2d" class="outline-3">
|
||||
<h3 id="org5d31f2d"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ef8d4f" class="outline-2">
|
||||
<h2 id="org4ef8d4f"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgc521fbe" class="outline-2">
|
||||
<h2 id="orgc521fbe"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org109e922" class="outline-3">
|
||||
<h3 id="org109e922"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org119bdb6" class="outline-3">
|
||||
<h3 id="org119bdb6"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orge3c22cd"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org3e88ad4"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f8717b" class="outline-3">
|
||||
<h3 id="org7f8717b"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org4b16f92" class="outline-3">
|
||||
<h3 id="org4b16f92"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -794,7 +794,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:08</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd5a13fe">1. Context</a>
|
||||
<li><a href="#org12fc50f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5e70160">1.1. Data structure</a></li>
|
||||
<li><a href="#org4755111">1.2. Access functions</a></li>
|
||||
<li><a href="#org05f4d3d">1.1. Data structure</a></li>
|
||||
<li><a href="#org41ab597">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2491acb">2. Computation</a>
|
||||
<li><a href="#orgb44150a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5ff360e">2.1. Kinetic energy</a>
|
||||
<li><a href="#orge25ede0">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgba7353b">2.1.1. Get</a></li>
|
||||
<li><a href="#org806f96f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org71a5527">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc69450c">2.1.4. Test</a></li>
|
||||
<li><a href="#orgdc1583d">2.1.1. Get</a></li>
|
||||
<li><a href="#org7215afb">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9546778">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgad57472">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1190c74">2.2. Potential energy</a>
|
||||
<li><a href="#org6831da5">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6923174">2.2.1. Get</a></li>
|
||||
<li><a href="#org1231790">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3384804">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org2ef3de1">2.2.4. Test</a></li>
|
||||
<li><a href="#org9b59184">2.2.1. Get</a></li>
|
||||
<li><a href="#org945cd69">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc6b634d">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orga1207e8">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d7ad49">2.3. Local energy</a>
|
||||
<li><a href="#orgb15e1b0">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7de7c29">2.3.1. Get</a></li>
|
||||
<li><a href="#orgeb12982">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgdea8b60">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org16c6f60">2.3.4. Test</a></li>
|
||||
<li><a href="#orge19871c">2.3.1. Get</a></li>
|
||||
<li><a href="#org3c073a7">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb8a30c8">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgf7f52c6">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20952a0">2.4. Drift vector</a>
|
||||
<li><a href="#orgdcee7d8">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org63e5859">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf955274">2.4.2. Provide</a></li>
|
||||
<li><a href="#org3bfe7c6">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga4c83c1">2.4.4. Test</a></li>
|
||||
<li><a href="#org369cafe">2.4.1. Get</a></li>
|
||||
<li><a href="#org96bd76d">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgb822038">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge2d882b">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5a13fe" class="outline-2">
|
||||
<h2 id="orgd5a13fe"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org12fc50f" class="outline-2">
|
||||
<h2 id="org12fc50f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e70160" class="outline-3">
|
||||
<h3 id="org5e70160"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org05f4d3d" class="outline-3">
|
||||
<h3 id="org05f4d3d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4755111" class="outline-3">
|
||||
<h3 id="org4755111"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org41ab597" class="outline-3">
|
||||
<h3 id="org41ab597"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2491acb" class="outline-2">
|
||||
<h2 id="org2491acb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb44150a" class="outline-2">
|
||||
<h2 id="orgb44150a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5ff360e" class="outline-3">
|
||||
<h3 id="org5ff360e"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orge25ede0" class="outline-3">
|
||||
<h3 id="orge25ede0"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba7353b" class="outline-4">
|
||||
<h4 id="orgba7353b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdc1583d" class="outline-4">
|
||||
<h4 id="orgdc1583d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org806f96f" class="outline-4">
|
||||
<h4 id="org806f96f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7215afb" class="outline-4">
|
||||
<h4 id="org7215afb"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71a5527" class="outline-4">
|
||||
<h4 id="org71a5527"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org9546778" class="outline-4">
|
||||
<h4 id="org9546778"><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="org30f67a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb76ff3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc69450c" class="outline-4">
|
||||
<h4 id="orgc69450c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgad57472" class="outline-4">
|
||||
<h4 id="orgad57472"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1190c74" class="outline-3">
|
||||
<h3 id="org1190c74"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org6831da5" class="outline-3">
|
||||
<h3 id="org6831da5"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6923174" class="outline-4">
|
||||
<h4 id="org6923174"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9b59184" class="outline-4">
|
||||
<h4 id="org9b59184"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1231790" class="outline-4">
|
||||
<h4 id="org1231790"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org945cd69" class="outline-4">
|
||||
<h4 id="org945cd69"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3384804" class="outline-4">
|
||||
<h4 id="org3384804"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgc6b634d" class="outline-4">
|
||||
<h4 id="orgc6b634d"><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="orgd134923" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf71ede7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ef3de1" class="outline-4">
|
||||
<h4 id="org2ef3de1"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orga1207e8" class="outline-4">
|
||||
<h4 id="orga1207e8"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7d7ad49" class="outline-3">
|
||||
<h3 id="org7d7ad49"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgb15e1b0" class="outline-3">
|
||||
<h3 id="orgb15e1b0"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7de7c29" class="outline-4">
|
||||
<h4 id="org7de7c29"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge19871c" class="outline-4">
|
||||
<h4 id="orge19871c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb12982" class="outline-4">
|
||||
<h4 id="orgeb12982"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org3c073a7" class="outline-4">
|
||||
<h4 id="org3c073a7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdea8b60" class="outline-4">
|
||||
<h4 id="orgdea8b60"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgb8a30c8" class="outline-4">
|
||||
<h4 id="orgb8a30c8"><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="orge4f839c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb814e63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16c6f60" class="outline-4">
|
||||
<h4 id="org16c6f60"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgf7f52c6" class="outline-4">
|
||||
<h4 id="orgf7f52c6"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org20952a0" class="outline-3">
|
||||
<h3 id="org20952a0"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgdcee7d8" class="outline-3">
|
||||
<h3 id="orgdcee7d8"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63e5859" class="outline-4">
|
||||
<h4 id="org63e5859"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org369cafe" class="outline-4">
|
||||
<h4 id="org369cafe"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf955274" class="outline-4">
|
||||
<h4 id="orgf955274"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org96bd76d" class="outline-4">
|
||||
<h4 id="org96bd76d"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bfe7c6" class="outline-4">
|
||||
<h4 id="org3bfe7c6"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgb822038" class="outline-4">
|
||||
<h4 id="orgb822038"><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="org29fc385" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org013dd7c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4c83c1" class="outline-4">
|
||||
<h4 id="orga4c83c1"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orge2d882b" class="outline-4">
|
||||
<h4 id="orge2d882b"><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: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:57 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge316024">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org5469c38">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org540794c">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org570b5f0">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org66f37c8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org27c5dcc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org288e5e3">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org758d635">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge316024" class="outline-2">
|
||||
<h2 id="orge316024"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org66f37c8" class="outline-2">
|
||||
<h2 id="org66f37c8"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5469c38" class="outline-2">
|
||||
<h2 id="org5469c38"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org27c5dcc" class="outline-2">
|
||||
<h2 id="org27c5dcc"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org540794c" class="outline-2">
|
||||
<h2 id="org540794c"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org288e5e3" class="outline-2">
|
||||
<h2 id="org288e5e3"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -550,8 +550,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org570b5f0" class="outline-2">
|
||||
<h2 id="org570b5f0"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org758d635" class="outline-2">
|
||||
<h2 id="org758d635"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -646,7 +646,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:57</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
134
qmckl_mo.html
134
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -324,54 +324,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgea4e2f1">1. Context</a>
|
||||
<li><a href="#org4acdfd2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1d46cc2">1.1. Data structure</a></li>
|
||||
<li><a href="#org0648036">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga482b11">1.3. Access functions</a>
|
||||
<li><a href="#orgfd06367">1.1. Data structure</a></li>
|
||||
<li><a href="#orgac6dc7a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb23154b">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5974a5f">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orga578edf">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8fda80b">1.4. Update</a>
|
||||
<li><a href="#orgdc876e7">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org94be29f">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org220be16">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d14b7c">2. Computation</a>
|
||||
<li><a href="#org7aac459">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf93785f">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orge6fe415">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3ecf30">2.1.1. Get</a></li>
|
||||
<li><a href="#org880f63d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb661f99">2.1.3. Compute</a></li>
|
||||
<li><a href="#org0687dba">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org12c06d5">2.1.1. Get</a></li>
|
||||
<li><a href="#org4805444">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc611e37">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgd282d0b">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org424dc92">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org3a111a0">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org3eaf809">2.2.1. Get</a></li>
|
||||
<li><a href="#org4016a4d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8124174">2.2.3. Compute</a></li>
|
||||
<li><a href="#org923bb6a">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org42c3030">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc0f34e2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2881424">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgce420e1">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4010ea0">2.3. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org7273aa1">2.3. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org9149a95">2.3.1. Fortran interface</a></li>
|
||||
<li><a href="#org7da9042">2.3.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org132ad48">2.4. Test</a></li>
|
||||
<li><a href="#org0086feb">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea4e2f1" class="outline-2">
|
||||
<h2 id="orgea4e2f1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4acdfd2" class="outline-2">
|
||||
<h2 id="org4acdfd2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -451,8 +451,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d46cc2" class="outline-3">
|
||||
<h3 id="org1d46cc2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfd06367" class="outline-3">
|
||||
<h3 id="orgfd06367"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -504,8 +504,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0648036" class="outline-3">
|
||||
<h3 id="org0648036"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgac6dc7a" class="outline-3">
|
||||
<h3 id="orgac6dc7a"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -525,8 +525,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga482b11" class="outline-3">
|
||||
<h3 id="orga482b11"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgb23154b" class="outline-3">
|
||||
<h3 id="orgb23154b"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -539,13 +539,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5974a5f" class="outline-4">
|
||||
<h4 id="org5974a5f"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orga578edf" class="outline-4">
|
||||
<h4 id="orga578edf"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fda80b" class="outline-3">
|
||||
<h3 id="org8fda80b"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-orgdc876e7" class="outline-3">
|
||||
<h3 id="orgdc876e7"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -566,22 +566,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94be29f" class="outline-4">
|
||||
<h4 id="org94be29f"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org220be16" class="outline-4">
|
||||
<h4 id="org220be16"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d14b7c" class="outline-2">
|
||||
<h2 id="org8d14b7c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7aac459" class="outline-2">
|
||||
<h2 id="org7aac459"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf93785f" class="outline-3">
|
||||
<h3 id="orgf93785f"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orge6fe415" class="outline-3">
|
||||
<h3 id="orge6fe415"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd3ecf30" class="outline-4">
|
||||
<h4 id="orgd3ecf30"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org12c06d5" class="outline-4">
|
||||
<h4 id="org12c06d5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -605,8 +605,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org880f63d" class="outline-4">
|
||||
<h4 id="org880f63d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org4805444" class="outline-4">
|
||||
<h4 id="org4805444"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -691,10 +691,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb661f99" class="outline-4">
|
||||
<h4 id="orgb661f99"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc611e37" class="outline-4">
|
||||
<h4 id="orgc611e37"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgb543f87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbdfd1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -868,8 +868,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0687dba" class="outline-4">
|
||||
<h4 id="org0687dba"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd282d0b" class="outline-4">
|
||||
<h4 id="orgd282d0b"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -962,12 +962,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org424dc92" class="outline-3">
|
||||
<h3 id="org424dc92"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org3a111a0" class="outline-3">
|
||||
<h3 id="org3a111a0"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org3eaf809" class="outline-4">
|
||||
<h4 id="org3eaf809"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org42c3030" class="outline-4">
|
||||
<h4 id="org42c3030"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -991,8 +991,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4016a4d" class="outline-4">
|
||||
<h4 id="org4016a4d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc0f34e2" class="outline-4">
|
||||
<h4 id="orgc0f34e2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1076,10 +1076,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8124174" class="outline-4">
|
||||
<h4 id="org8124174"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org2881424" class="outline-4">
|
||||
<h4 id="org2881424"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd339283" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a66ed4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1251,8 +1251,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org923bb6a" class="outline-4">
|
||||
<h4 id="org923bb6a"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgce420e1" class="outline-4">
|
||||
<h4 id="orgce420e1"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1398,8 +1398,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4010ea0" class="outline-3">
|
||||
<h3 id="org4010ea0"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org7273aa1" class="outline-3">
|
||||
<h3 id="org7273aa1"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -1416,19 +1416,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9149a95" class="outline-4">
|
||||
<h4 id="org9149a95"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org7da9042" class="outline-4">
|
||||
<h4 id="org7da9042"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org132ad48" class="outline-3">
|
||||
<h3 id="org132ad48"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org0086feb" class="outline-3">
|
||||
<h3 id="org0086feb"><span class="section-number-3">2.4</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:08 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org00a1c3c">1. Context</a>
|
||||
<li><a href="#org67f68ce">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbab408d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfaaba05">1.2. Access functions</a></li>
|
||||
<li><a href="#org4dabf3b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgad5c037">1.4. Test</a></li>
|
||||
<li><a href="#org99db29c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc932829">1.2. Access functions</a></li>
|
||||
<li><a href="#orgaf665aa">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5fdded6">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org561ac98">2. Computation</a>
|
||||
<li><a href="#org23a6094">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org78800a2">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org4aae367">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7306fa">2.1.1. Get</a></li>
|
||||
<li><a href="#orge84c684">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8bf1539">2.1.3. Test</a></li>
|
||||
<li><a href="#org61dd3b2">2.1.1. Get</a></li>
|
||||
<li><a href="#org742f0d5">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2caa6df">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge46844f">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgf4f0e9b">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgbaf2895">2.2.1. Get</a></li>
|
||||
<li><a href="#org2f2cace">2.2.2. Compute</a></li>
|
||||
<li><a href="#org63c0f37">2.2.3. Test</a></li>
|
||||
<li><a href="#org6588e32">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaf3b6ff">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc9953b5">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00a1c3c" class="outline-2">
|
||||
<h2 id="org00a1c3c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org67f68ce" class="outline-2">
|
||||
<h2 id="org67f68ce"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbab408d" class="outline-3">
|
||||
<h3 id="orgbab408d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org99db29c" class="outline-3">
|
||||
<h3 id="org99db29c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfaaba05" class="outline-3">
|
||||
<h3 id="orgfaaba05"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc932829" class="outline-3">
|
||||
<h3 id="orgc932829"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dabf3b" class="outline-3">
|
||||
<h3 id="org4dabf3b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgaf665aa" class="outline-3">
|
||||
<h3 id="orgaf665aa"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad5c037" class="outline-3">
|
||||
<h3 id="orgad5c037"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5fdded6" class="outline-3">
|
||||
<h3 id="org5fdded6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org561ac98" class="outline-2">
|
||||
<h2 id="org561ac98"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org23a6094" class="outline-2">
|
||||
<h2 id="org23a6094"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78800a2" class="outline-3">
|
||||
<h3 id="org78800a2"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org4aae367" class="outline-3">
|
||||
<h3 id="org4aae367"><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-orgd7306fa" class="outline-4">
|
||||
<h4 id="orgd7306fa"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org61dd3b2" class="outline-4">
|
||||
<h4 id="org61dd3b2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge84c684" class="outline-4">
|
||||
<h4 id="orge84c684"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org742f0d5" class="outline-4">
|
||||
<h4 id="org742f0d5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgfacf1be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee01eb4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bf1539" class="outline-4">
|
||||
<h4 id="org8bf1539"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2caa6df" class="outline-4">
|
||||
<h4 id="org2caa6df"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge46844f" class="outline-3">
|
||||
<h3 id="orge46844f"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgf4f0e9b" class="outline-3">
|
||||
<h3 id="orgf4f0e9b"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbaf2895" class="outline-4">
|
||||
<h4 id="orgbaf2895"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6588e32" class="outline-4">
|
||||
<h4 id="org6588e32"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f2cace" class="outline-4">
|
||||
<h4 id="org2f2cace"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgaf3b6ff" class="outline-4">
|
||||
<h4 id="orgaf3b6ff"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga1719f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org83bcf7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63c0f37" class="outline-4">
|
||||
<h4 id="org63c0f37"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgc9953b5" class="outline-4">
|
||||
<h4 id="orgc9953b5"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:08</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>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org48f66be">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3f763d5">2. Precision</a></li>
|
||||
<li><a href="#orgb70ffab">3. Range</a></li>
|
||||
<li><a href="#org99c308a">4. Helper functions</a></li>
|
||||
<li><a href="#orged469e6">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgc640b44">2. Precision</a></li>
|
||||
<li><a href="#org4e2b9fe">3. Range</a></li>
|
||||
<li><a href="#orgb89f8c7">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48f66be" class="outline-2">
|
||||
<h2 id="org48f66be"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orged469e6" class="outline-2">
|
||||
<h2 id="orged469e6"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org131c0fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9c4027" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f763d5" class="outline-2">
|
||||
<h2 id="org3f763d5"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgc640b44" class="outline-2">
|
||||
<h2 id="orgc640b44"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb70ffab" class="outline-2">
|
||||
<h2 id="orgb70ffab"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org4e2b9fe" class="outline-2">
|
||||
<h2 id="org4e2b9fe"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org99c308a" class="outline-2">
|
||||
<h2 id="org99c308a"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgb89f8c7" class="outline-2">
|
||||
<h2 id="orgb89f8c7"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:08 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6bf4697">1. Context</a>
|
||||
<li><a href="#orgf351df8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd667b35">1.1. Data structure</a></li>
|
||||
<li><a href="#org4e4523c">1.2. Access functions</a>
|
||||
<li><a href="#orgbd3afcf">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb36e5be">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb25a95d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgf90fdb5">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org692a62b">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org5ebc05a">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org064a2a4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge082ab7">1.4. Test</a></li>
|
||||
<li><a href="#orgcbc12f9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org421c14f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bf4697" class="outline-2">
|
||||
<h2 id="org6bf4697"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf351df8" class="outline-2">
|
||||
<h2 id="orgf351df8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd667b35" class="outline-3">
|
||||
<h3 id="orgd667b35"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbd3afcf" class="outline-3">
|
||||
<h3 id="orgbd3afcf"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e4523c" class="outline-3">
|
||||
<h3 id="org4e4523c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb36e5be" class="outline-3">
|
||||
<h3 id="orgb36e5be"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb25a95d" class="outline-4">
|
||||
<h4 id="orgb25a95d"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org692a62b" class="outline-4">
|
||||
<h4 id="org692a62b"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf90fdb5" class="outline-4">
|
||||
<h4 id="orgf90fdb5"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org5ebc05a" class="outline-4">
|
||||
<h4 id="org5ebc05a"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org064a2a4" class="outline-3">
|
||||
<h3 id="org064a2a4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcbc12f9" class="outline-3">
|
||||
<h3 id="orgcbc12f9"><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
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge082ab7" class="outline-3">
|
||||
<h3 id="orge082ab7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org421c14f" class="outline-3">
|
||||
<h3 id="org421c14f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:08</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-01-25 Wed 10:57 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb8fe2d5">1. CHBrClF</a>
|
||||
<li><a href="#org8c91027">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgbeaa093">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgfff122a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org8ffe4a2">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgcbea057">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org3b0d7d8">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1a6aacf">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org335e45d">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd59f3d1">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeeaf287">2. N2</a>
|
||||
<li><a href="#orgd08ba8d">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org15b608b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf9adc75">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org22894df">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org40a397d">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga350808">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgff7bc00">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8fe2d5" class="outline-2">
|
||||
<h2 id="orgb8fe2d5"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org8c91027" class="outline-2">
|
||||
<h2 id="org8c91027"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbeaa093" class="outline-3">
|
||||
<h3 id="orgbeaa093"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org3b0d7d8" class="outline-3">
|
||||
<h3 id="org3b0d7d8"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfff122a" class="outline-3">
|
||||
<h3 id="orgfff122a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org1a6aacf" class="outline-3">
|
||||
<h3 id="org1a6aacf"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ffe4a2" class="outline-3">
|
||||
<h3 id="org8ffe4a2"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org335e45d" class="outline-3">
|
||||
<h3 id="org335e45d"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbea057" class="outline-3">
|
||||
<h3 id="orgcbea057"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd59f3d1" class="outline-3">
|
||||
<h3 id="orgd59f3d1"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeeaf287" class="outline-2">
|
||||
<h2 id="orgeeaf287"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgd08ba8d" class="outline-2">
|
||||
<h2 id="orgd08ba8d"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15b608b" class="outline-3">
|
||||
<h3 id="org15b608b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org40a397d" class="outline-3">
|
||||
<h3 id="org40a397d"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9adc75" class="outline-3">
|
||||
<h3 id="orgf9adc75"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orga350808" class="outline-3">
|
||||
<h3 id="orga350808"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22894df" class="outline-3">
|
||||
<h3 id="org22894df"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgff7bc00" class="outline-3">
|
||||
<h3 id="orgff7bc00"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-01-25 Wed 10:57</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb137885">1. Local functions</a>
|
||||
<li><a href="#org34869f6">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf011527">1.1. Open file</a></li>
|
||||
<li><a href="#org8e28d7d">1.2. Electron</a></li>
|
||||
<li><a href="#org9bc9c7f">1.3. Nucleus</a>
|
||||
<li><a href="#org14da6d7">1.1. Open file</a></li>
|
||||
<li><a href="#org95a6bd4">1.2. Electron</a></li>
|
||||
<li><a href="#org1bb3918">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org6ab053a">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org01f1352">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org2a0f102">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgca6af68">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgb0914be">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org44a61bc">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf69d1eb">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgd3f472b">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgfcf6eb3">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgedf0e31">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgca4ebff">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orge7d116b">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgb55fb31">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgcf552c2">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1ee614f">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org2841111">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org0dc3317">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org044da59">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org92d3598">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org7d78073">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgbd6c589">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orge81505a">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orge5f7573">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org5ebda11">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org4a4bebd">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org65893ec">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org92be8de">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf22d9ed">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5f1e2fc">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org353dc06">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org3e54d62">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgdf77417">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org74c1021">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org29eeb82">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org91d6d47">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org7d46242">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d5920e">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org60a9595">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org5f3ba6a">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org5ddc79d">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org7e9752b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgb068651">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdcb0c24">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org9b5c824">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcdd7cff">2. Read everything</a></li>
|
||||
<li><a href="#org7a9e895">3. Test</a>
|
||||
<li><a href="#org056f8a0">2. Read everything</a></li>
|
||||
<li><a href="#org0d6acaf">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgcabdeac">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org64085f2">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org450ef3a">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org492888a">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org5d91aac">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org7e3483f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgb7d28f7">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga7e5bdc">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb137885" class="outline-2">
|
||||
<h2 id="orgb137885"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org34869f6" class="outline-2">
|
||||
<h2 id="org34869f6"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf011527" class="outline-3">
|
||||
<h3 id="orgf011527"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org14da6d7" class="outline-3">
|
||||
<h3 id="org14da6d7"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e28d7d" class="outline-3">
|
||||
<h3 id="org8e28d7d"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org95a6bd4" class="outline-3">
|
||||
<h3 id="org95a6bd4"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bc9c7f" class="outline-3">
|
||||
<h3 id="org9bc9c7f"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org1bb3918" class="outline-3">
|
||||
<h3 id="org1bb3918"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ab053a" class="outline-4">
|
||||
<h4 id="org6ab053a"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgca6af68" class="outline-4">
|
||||
<h4 id="orgca6af68"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01f1352" class="outline-4">
|
||||
<h4 id="org01f1352"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgb0914be" class="outline-4">
|
||||
<h4 id="orgb0914be"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a0f102" class="outline-4">
|
||||
<h4 id="org2a0f102"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org44a61bc" class="outline-4">
|
||||
<h4 id="org44a61bc"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf69d1eb" class="outline-3">
|
||||
<h3 id="orgf69d1eb"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgd3f472b" class="outline-3">
|
||||
<h3 id="orgd3f472b"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcf6eb3" class="outline-4">
|
||||
<h4 id="orgfcf6eb3"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orge5f7573" class="outline-4">
|
||||
<h4 id="orge5f7573"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedf0e31" class="outline-4">
|
||||
<h4 id="orgedf0e31"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org5ebda11" class="outline-4">
|
||||
<h4 id="org5ebda11"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca4ebff" class="outline-4">
|
||||
<h4 id="orgca4ebff"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org4a4bebd" class="outline-4">
|
||||
<h4 id="org4a4bebd"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7d116b" class="outline-4">
|
||||
<h4 id="orge7d116b"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org65893ec" class="outline-4">
|
||||
<h4 id="org65893ec"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb55fb31" class="outline-4">
|
||||
<h4 id="orgb55fb31"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org92be8de" class="outline-4">
|
||||
<h4 id="org92be8de"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf552c2" class="outline-4">
|
||||
<h4 id="orgcf552c2"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgf22d9ed" class="outline-4">
|
||||
<h4 id="orgf22d9ed"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ee614f" class="outline-4">
|
||||
<h4 id="org1ee614f"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org5f1e2fc" class="outline-4">
|
||||
<h4 id="org5f1e2fc"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2841111" class="outline-4">
|
||||
<h4 id="org2841111"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org353dc06" class="outline-4">
|
||||
<h4 id="org353dc06"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dc3317" class="outline-4">
|
||||
<h4 id="org0dc3317"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org3e54d62" class="outline-4">
|
||||
<h4 id="org3e54d62"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org044da59" class="outline-4">
|
||||
<h4 id="org044da59"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgdf77417" class="outline-4">
|
||||
<h4 id="orgdf77417"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92d3598" class="outline-4">
|
||||
<h4 id="org92d3598"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org74c1021" class="outline-4">
|
||||
<h4 id="org74c1021"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d78073" class="outline-4">
|
||||
<h4 id="org7d78073"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org29eeb82" class="outline-4">
|
||||
<h4 id="org29eeb82"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd6c589" class="outline-4">
|
||||
<h4 id="orgbd6c589"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org91d6d47" class="outline-4">
|
||||
<h4 id="org91d6d47"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge81505a" class="outline-4">
|
||||
<h4 id="orge81505a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org7d46242" class="outline-4">
|
||||
<h4 id="org7d46242"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3d5920e" class="outline-3">
|
||||
<h3 id="org3d5920e"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org60a9595" class="outline-3">
|
||||
<h3 id="org60a9595"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f3ba6a" class="outline-4">
|
||||
<h4 id="org5f3ba6a"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org7e9752b" class="outline-4">
|
||||
<h4 id="org7e9752b"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ddc79d" class="outline-4">
|
||||
<h4 id="org5ddc79d"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgb068651" class="outline-4">
|
||||
<h4 id="orgb068651"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcb0c24" class="outline-3">
|
||||
<h3 id="orgdcb0c24"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org9b5c824" class="outline-3">
|
||||
<h3 id="org9b5c824"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcdd7cff" class="outline-2">
|
||||
<h2 id="orgcdd7cff"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org056f8a0" class="outline-2">
|
||||
<h2 id="org056f8a0"><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-org7a9e895" class="outline-2">
|
||||
<h2 id="org7a9e895"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org0d6acaf" class="outline-2">
|
||||
<h2 id="org0d6acaf"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcabdeac" class="outline-4">
|
||||
<h4 id="orgcabdeac"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org5d91aac" class="outline-4">
|
||||
<h4 id="org5d91aac"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64085f2" class="outline-4">
|
||||
<h4 id="org64085f2"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org7e3483f" class="outline-4">
|
||||
<h4 id="org7e3483f"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org450ef3a" class="outline-4">
|
||||
<h4 id="org450ef3a"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgb7d28f7" class="outline-4">
|
||||
<h4 id="orgb7d28f7"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org492888a" class="outline-4">
|
||||
<h4 id="org492888a"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orga7e5bdc" class="outline-4">
|
||||
<h4 id="orga7e5bdc"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:09</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>
|
||||
<!-- 2023-01-25 Wed 10:56 -->
|
||||
<!-- 2023-01-26 Thu 13:08 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org087d4d3">1. Verificarlo probes</a>
|
||||
<li><a href="#org29067cf">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orga88769a">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgad23919">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org926e3c6">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc8f4ad9">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org339eb25">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgdaf0318">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgee8f8f0">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgfef6564">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga358cd0">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgcaacf53">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="#org4578262">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org5add14b">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org087d4d3" class="outline-2">
|
||||
<h2 id="org087d4d3"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org29067cf" class="outline-2">
|
||||
<h2 id="org29067cf"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga88769a" class="outline-3">
|
||||
<h3 id="orga88769a"><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-orgdaf0318" class="outline-3">
|
||||
<h3 id="orgdaf0318"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad23919" class="outline-3">
|
||||
<h3 id="orgad23919"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgee8f8f0" class="outline-3">
|
||||
<h3 id="orgee8f8f0"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org926e3c6" class="outline-3">
|
||||
<h3 id="org926e3c6"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgfef6564" class="outline-3">
|
||||
<h3 id="orgfef6564"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8f4ad9" class="outline-3">
|
||||
<h3 id="orgc8f4ad9"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orga358cd0" class="outline-3">
|
||||
<h3 id="orga358cd0"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org339eb25" class="outline-3">
|
||||
<h3 id="org339eb25"><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-orgcaacf53" class="outline-3">
|
||||
<h3 id="orgcaacf53"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4578262" class="outline-2">
|
||||
<h2 id="org4578262"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org5add14b" class="outline-2">
|
||||
<h2 id="org5add14b"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-25 Wed 10:56</p>
|
||||
<p class="date">Created: 2023-01-26 Thu 13:08</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