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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-10-11 Tue 15:59 -->
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<!-- 2022-10-13 Thu 08:32 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -362,7 +362,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
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||||
<p class="date">Created: 2022-10-13 Thu 08:32</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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||||
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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||||
<!-- 2022-10-11 Tue 15:59 -->
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||||
<!-- 2022-10-13 Thu 08:32 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org171b701">1. Installing QMCkl</a>
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||||
<li><a href="#org4f86c60">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orge70caa5">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgc48d0c4">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgb4c1801">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgac5a6cf">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="#org0940d19">2. Using QMCkl</a></li>
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||||
<li><a href="#orgef8f91f">3. Developing in QMCkl</a>
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||||
<li><a href="#orgd5f3afe">2. Using QMCkl</a></li>
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||||
<li><a href="#orga86da0c">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org9ec7030">3.1. Literate programming</a></li>
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||||
<li><a href="#org6ff37f6">3.2. Source code editing</a></li>
|
||||
<li><a href="#org79a02a1">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org75118fd">3.4. Coding rules</a></li>
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||||
<li><a href="#org3e025cf">3.5. Design of the library</a></li>
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<li><a href="#orgc114310">3.6. Naming conventions</a></li>
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||||
<li><a href="#orga92d20a">3.7. Application programming interface</a></li>
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<li><a href="#org6bdbd6c">3.8. Global state</a></li>
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||||
<li><a href="#org38e2a30">3.9. Headers</a></li>
|
||||
<li><a href="#org982d595">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgefd891d">3.11. High-level functions</a></li>
|
||||
<li><a href="#org032d701">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org9b3baa4">3.13. Algorithms</a></li>
|
||||
<li><a href="#org54219d9">3.1. Literate programming</a></li>
|
||||
<li><a href="#org8968b52">3.2. Source code editing</a></li>
|
||||
<li><a href="#org1b103c6">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org7b4d3f3">3.4. Coding rules</a></li>
|
||||
<li><a href="#org0d467e0">3.5. Design of the library</a></li>
|
||||
<li><a href="#org77b513d">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgf3d3342">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org5994c66">3.8. Global state</a></li>
|
||||
<li><a href="#orgf3ab87a">3.9. Headers</a></li>
|
||||
<li><a href="#orgdcffe01">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgbb220ce">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgcc53e91">3.12. Numerical precision</a></li>
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<li><a href="#org3492d87">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-org171b701" class="outline-2">
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||||
<h2 id="org171b701"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org4f86c60" class="outline-2">
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||||
<h2 id="org4f86c60"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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||||
</div>
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||||
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||||
<div id="outline-container-orge70caa5" class="outline-3">
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<h3 id="orge70caa5"><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-orgb4c1801" class="outline-3">
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||||
<h3 id="orgb4c1801"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-orgc48d0c4" class="outline-3">
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<h3 id="orgc48d0c4"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orgac5a6cf" class="outline-3">
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||||
<h3 id="orgac5a6cf"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div class="outline-text-3" id="text-1-2">
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<p>
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To compile from the source repository, additional dependencies are
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@ -409,8 +409,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org0940d19" class="outline-2">
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<h2 id="org0940d19"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgd5f3afe" class="outline-2">
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<h2 id="orgd5f3afe"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
<div id="outline-container-orgef8f91f" class="outline-2">
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||||
<h2 id="orgef8f91f"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orga86da0c" class="outline-2">
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<h2 id="orga86da0c"><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-org9ec7030" class="outline-3">
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<h3 id="org9ec7030"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org54219d9" class="outline-3">
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<h3 id="org54219d9"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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<p>
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In a traditional source code, most of the lines of source files of a program
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@ -494,8 +494,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-org6ff37f6" class="outline-3">
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<h3 id="org6ff37f6"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org8968b52" class="outline-3">
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||||
<h3 id="org8968b52"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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</div>
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<div id="outline-container-org79a02a1" class="outline-3">
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<h3 id="org79a02a1"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org1b103c6" class="outline-3">
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<h3 id="org1b103c6"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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||||
<div id="outline-container-org75118fd" class="outline-3">
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||||
<h3 id="org75118fd"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org7b4d3f3" class="outline-3">
|
||||
<h3 id="org7b4d3f3"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org3e025cf" class="outline-3">
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||||
<h3 id="org3e025cf"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org0d467e0" class="outline-3">
|
||||
<h3 id="org0d467e0"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgc114310" class="outline-3">
|
||||
<h3 id="orgc114310"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org77b513d" class="outline-3">
|
||||
<h3 id="org77b513d"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
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</div>
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||||
</div>
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<div id="outline-container-orga92d20a" class="outline-3">
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||||
<h3 id="orga92d20a"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgf3d3342" class="outline-3">
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<h3 id="orgf3d3342"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org6bdbd6c" class="outline-3">
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||||
<h3 id="org6bdbd6c"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org5994c66" class="outline-3">
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||||
<h3 id="org5994c66"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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<code>qmckl_context_create</code> function. The <a id="org690e330">=context=</a> contains the global
|
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<code>qmckl_context_create</code> function. The <a id="org2d890c4">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-org38e2a30" class="outline-3">
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||||
<h3 id="org38e2a30"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgf3ab87a" class="outline-3">
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||||
<h3 id="orgf3ab87a"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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<p>
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A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org982d595" class="outline-3">
|
||||
<h3 id="org982d595"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgdcffe01" class="outline-3">
|
||||
<h3 id="orgdcffe01"><span class="section-number-3">3.10</span> Low-level functions</h3>
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||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org690e330"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org2d890c4"><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-orgefd891d" class="outline-3">
|
||||
<h3 id="orgefd891d"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgbb220ce" class="outline-3">
|
||||
<h3 id="orgbb220ce"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org032d701" class="outline-3">
|
||||
<h3 id="org032d701"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgcc53e91" class="outline-3">
|
||||
<h3 id="orgcc53e91"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -828,7 +828,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org690e330"><code>context</code></a> variable.
|
||||
specified in the <a href="#org2d890c4"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b3baa4" class="outline-3">
|
||||
<h3 id="org9b3baa4"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org3492d87" class="outline-3">
|
||||
<h3 id="org3492d87"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:33 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7063ad8">1. Introduction</a></li>
|
||||
<li><a href="#org313bc8e">2. Context</a>
|
||||
<li><a href="#org4c10859">1. Introduction</a></li>
|
||||
<li><a href="#orgd63d680">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org103dfd1">2.1. Constant data</a>
|
||||
<li><a href="#org9785cb3">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org1471394">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org144e01e">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org559018c">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org13459a1">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org3364fc3">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org7c1589d">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a3835f">2.1.2. Access functions</a>
|
||||
<li><a href="#org41e3e0c">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4ecff1e">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgebfb77f">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgbfb1339">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga3bf11c">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb031e9">2.2. Computed data</a>
|
||||
<li><a href="#org40b2b56">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org422fdbe">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgaacb602">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org3a069e2">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgadccec1">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org6f68eed">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org6a544ae">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81c4fe6">3. Radial part</a>
|
||||
<li><a href="#org4f6538a">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf0dcc2">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org4543bef">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgb1b245b">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org38b4079">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org2c152d4">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org14b07de">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9fc4782">4. Polynomial part</a>
|
||||
<li><a href="#orgffd4df8">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa3f502">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgc0a2248">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgbbaab0f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge44d410">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge089095">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org3fd9533">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgce4318f">5.1. Values only</a>
|
||||
<li><a href="#orgb39feba">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org8486ec9">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgc63be5d">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org359cd36">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org1391757">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org52c54b0">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org7cc839d">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge0e6acc">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org0f51653">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4ce6d1">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org7df3d15">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org01f359a">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org7e70383">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org7c117ba">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org055239d">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7063ad8" class="outline-2">
|
||||
<h2 id="org7063ad8"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org4c10859" class="outline-2">
|
||||
<h2 id="org4c10859"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org313bc8e" class="outline-2">
|
||||
<h2 id="org313bc8e"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgd63d680" class="outline-2">
|
||||
<h2 id="orgd63d680"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org103dfd1" class="outline-3">
|
||||
<h3 id="org103dfd1"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org9785cb3" class="outline-3">
|
||||
<h3 id="org9785cb3"><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="org973b14f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge779d42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org0a57534"><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="org1c1ab58"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org12e8d50"><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="org66c3528"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1471394" class="outline-4">
|
||||
<h4 id="org1471394"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org144e01e" class="outline-4">
|
||||
<h4 id="org144e01e"><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="#org313bc8e">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgd63d680">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org559018c" class="outline-5">
|
||||
<h5 id="org559018c"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org3364fc3" class="outline-5">
|
||||
<h5 id="org3364fc3"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13459a1" class="outline-5">
|
||||
<h5 id="org13459a1"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org7c1589d" class="outline-5">
|
||||
<h5 id="org7c1589d"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a3835f" class="outline-4">
|
||||
<h4 id="org6a3835f"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org41e3e0c" class="outline-4">
|
||||
<h4 id="org41e3e0c"><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="#org313bc8e">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgd63d680">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ecff1e" class="outline-5">
|
||||
<h5 id="org4ecff1e"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgbfb1339" class="outline-5">
|
||||
<h5 id="orgbfb1339"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebfb77f" class="outline-5">
|
||||
<h5 id="orgebfb77f"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga3bf11c" class="outline-5">
|
||||
<h5 id="orga3bf11c"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb031e9" class="outline-3">
|
||||
<h3 id="orgeb031e9"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org40b2b56" class="outline-3">
|
||||
<h3 id="org40b2b56"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org422fdbe" class="outline-4">
|
||||
<h4 id="org422fdbe"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgadccec1" class="outline-4">
|
||||
<h4 id="orgadccec1"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaacb602" class="outline-4">
|
||||
<h4 id="orgaacb602"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org6f68eed" class="outline-4">
|
||||
<h4 id="org6f68eed"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a069e2" class="outline-4">
|
||||
<h4 id="org3a069e2"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org6a544ae" class="outline-4">
|
||||
<h4 id="org6a544ae"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1482,7 +1482,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org4543bef">3.2</a>.
|
||||
See section <a href="#org2c152d4">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org4543bef">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgb1b245b">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org14b07de">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgb1b245b">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="#orge089095">5</a>.
|
||||
See section <a href="#org3fd9533">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orge089095">5</a>.
|
||||
the current coordinates. See section <a href="#org3fd9533">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81c4fe6" class="outline-2">
|
||||
<h2 id="org81c4fe6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org4f6538a" class="outline-2">
|
||||
<h2 id="org4f6538a"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdf0dcc2" class="outline-3">
|
||||
<h3 id="orgdf0dcc2"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org38b4079" class="outline-3">
|
||||
<h3 id="org38b4079"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4543bef" class="outline-3">
|
||||
<h3 id="org4543bef"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org2c152d4" class="outline-3">
|
||||
<h3 id="org2c152d4"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org35345ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b9a270" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1b245b" class="outline-3">
|
||||
<h3 id="orgb1b245b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org14b07de" class="outline-3">
|
||||
<h3 id="org14b07de"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgf421cd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cd6786" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fc4782" class="outline-2">
|
||||
<h2 id="org9fc4782"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgffd4df8" class="outline-2">
|
||||
<h2 id="orgffd4df8"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa3f502" class="outline-3">
|
||||
<h3 id="orgaa3f502"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgbbaab0f" class="outline-3">
|
||||
<h3 id="orgbbaab0f"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org31a1b9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f32663" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0a2248" class="outline-3">
|
||||
<h3 id="orgc0a2248"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orge44d410" class="outline-3">
|
||||
<h3 id="orge44d410"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org7cc7720" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0ae9d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3128,18 +3128,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge089095" class="outline-2">
|
||||
<h2 id="orge089095"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org3fd9533" class="outline-2">
|
||||
<h2 id="org3fd9533"><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-orgce4318f" class="outline-3">
|
||||
<h3 id="orgce4318f"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgb39feba" class="outline-3">
|
||||
<h3 id="orgb39feba"><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-org8486ec9" class="outline-4">
|
||||
<h4 id="org8486ec9"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org1391757" class="outline-4">
|
||||
<h4 id="org1391757"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org338f95e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org46d52a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3375,10 +3375,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc63be5d" class="outline-4">
|
||||
<h4 id="orgc63be5d"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org52c54b0" class="outline-4">
|
||||
<h4 id="org52c54b0"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org39062b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e37f2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3536,8 +3536,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org359cd36" class="outline-4">
|
||||
<h4 id="org359cd36"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org7cc839d" class="outline-4">
|
||||
<h4 id="org7cc839d"><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> (
|
||||
@ -3586,14 +3586,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0e6acc" class="outline-3">
|
||||
<h3 id="orge0e6acc"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org0f51653" class="outline-3">
|
||||
<h3 id="org0f51653"><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-orgd4ce6d1" class="outline-4">
|
||||
<h4 id="orgd4ce6d1"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org7e70383" class="outline-4">
|
||||
<h4 id="org7e70383"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org2cdead2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd7a865" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3858,10 +3858,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7df3d15" class="outline-4">
|
||||
<h4 id="org7df3d15"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7c117ba" class="outline-4">
|
||||
<h4 id="org7c117ba"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org25a4984" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71085fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4020,8 +4020,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org01f359a" class="outline-4">
|
||||
<h4 id="org01f359a"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org055239d" class="outline-4">
|
||||
<h4 id="org055239d"><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> (
|
||||
@ -4073,7 +4073,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:33</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org28c95ea">-</a></li>
|
||||
<li><a href="#orgd49833d">1. Data types</a>
|
||||
<li><a href="#org8d2246a">-</a></li>
|
||||
<li><a href="#orgac8eaab">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org2a604ce">1.1. Vector</a></li>
|
||||
<li><a href="#orgb0e6559">1.2. Matrix</a></li>
|
||||
<li><a href="#org195ce9d">1.3. Tensor</a></li>
|
||||
<li><a href="#org9e966da">1.4. Reshaping</a>
|
||||
<li><a href="#org42330a7">1.1. Vector</a></li>
|
||||
<li><a href="#org97169bd">1.2. Matrix</a></li>
|
||||
<li><a href="#orgdf8fa79">1.3. Tensor</a></li>
|
||||
<li><a href="#org1d89a84">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org7892bdb">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0b031e2">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org59b0c8f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org0af2aba">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb0b048d">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9cd0ec8">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org809e279">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org570b287">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org89d7fb4">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org28d90b4">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga8ae60a">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org086b8b5">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16f237b">1.5. Access macros</a></li>
|
||||
<li><a href="#orga2a7824">1.6. Set all elements</a>
|
||||
<li><a href="#orgd115cc5">1.5. Access macros</a></li>
|
||||
<li><a href="#orga9fdfb3">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgca9e97d">1.6.1. Vector</a></li>
|
||||
<li><a href="#org4348b05">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb64e41a">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orga98ad79">1.6.1. Vector</a></li>
|
||||
<li><a href="#org2da5579">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge46ef79">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b7c42e">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgcae4d18">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4a4137">2. Matrix operations</a>
|
||||
<li><a href="#org099e44e">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgfca0561">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org14f5b3b">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org3e832fd">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgfd73050">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga81d86f">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orga28cb21">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org8544017">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orga702ba3">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org093d772">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc23a225">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1867cbf">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgbb4815c">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeac6e0e">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgd75f203">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28c95ea" class="outline-2">
|
||||
<h2 id="org28c95ea">-</h2>
|
||||
<div class="outline-text-2" id="text-org28c95ea">
|
||||
<div id="outline-container-org8d2246a" class="outline-2">
|
||||
<h2 id="org8d2246a">-</h2>
|
||||
<div class="outline-text-2" id="text-org8d2246a">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd49833d" class="outline-2">
|
||||
<h2 id="orgd49833d"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgac8eaab" class="outline-2">
|
||||
<h2 id="orgac8eaab"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2a604ce" class="outline-3">
|
||||
<h3 id="org2a604ce"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org42330a7" class="outline-3">
|
||||
<h3 id="org42330a7"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0e6559" class="outline-3">
|
||||
<h3 id="orgb0e6559"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org97169bd" class="outline-3">
|
||||
<h3 id="org97169bd"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org195ce9d" class="outline-3">
|
||||
<h3 id="org195ce9d"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgdf8fa79" class="outline-3">
|
||||
<h3 id="orgdf8fa79"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e966da" class="outline-3">
|
||||
<h3 id="org9e966da"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org1d89a84" class="outline-3">
|
||||
<h3 id="org1d89a84"><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-org7892bdb" class="outline-4">
|
||||
<h4 id="org7892bdb"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org809e279" class="outline-4">
|
||||
<h4 id="org809e279"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b031e2" class="outline-4">
|
||||
<h4 id="org0b031e2"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org570b287" class="outline-4">
|
||||
<h4 id="org570b287"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59b0c8f" class="outline-4">
|
||||
<h4 id="org59b0c8f"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org89d7fb4" class="outline-4">
|
||||
<h4 id="org89d7fb4"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0af2aba" class="outline-4">
|
||||
<h4 id="org0af2aba"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org28d90b4" class="outline-4">
|
||||
<h4 id="org28d90b4"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0b048d" class="outline-4">
|
||||
<h4 id="orgb0b048d"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga8ae60a" class="outline-4">
|
||||
<h4 id="orga8ae60a"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cd0ec8" class="outline-4">
|
||||
<h4 id="org9cd0ec8"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org086b8b5" class="outline-4">
|
||||
<h4 id="org086b8b5"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16f237b" class="outline-3">
|
||||
<h3 id="org16f237b"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgd115cc5" class="outline-3">
|
||||
<h3 id="orgd115cc5"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2a7824" class="outline-3">
|
||||
<h3 id="orga2a7824"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orga9fdfb3" class="outline-3">
|
||||
<h3 id="orga9fdfb3"><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-orgca9e97d" class="outline-4">
|
||||
<h4 id="orgca9e97d"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orga98ad79" class="outline-4">
|
||||
<h4 id="orga98ad79"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4348b05" class="outline-4">
|
||||
<h4 id="org4348b05"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org2da5579" class="outline-4">
|
||||
<h4 id="org2da5579"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb64e41a" class="outline-4">
|
||||
<h4 id="orgb64e41a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orge46ef79" class="outline-4">
|
||||
<h4 id="orge46ef79"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b7c42e" class="outline-3">
|
||||
<h3 id="org7b7c42e"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgcae4d18" class="outline-3">
|
||||
<h3 id="orgcae4d18"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4a4137" class="outline-2">
|
||||
<h2 id="orgc4a4137"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org099e44e" class="outline-2">
|
||||
<h2 id="org099e44e"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfca0561" class="outline-3">
|
||||
<h3 id="orgfca0561"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orga28cb21" class="outline-3">
|
||||
<h3 id="orga28cb21"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgfc9dd49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3cc54a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14f5b3b" class="outline-3">
|
||||
<h3 id="org14f5b3b"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org8544017" class="outline-3">
|
||||
<h3 id="org8544017"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1022,7 +1022,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="orgab5fd57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf4001f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e832fd" class="outline-3">
|
||||
<h3 id="org3e832fd"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orga702ba3" class="outline-3">
|
||||
<h3 id="orga702ba3"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org582e3e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org88a506f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd73050" class="outline-3">
|
||||
<h3 id="orgfd73050"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org093d772" class="outline-3">
|
||||
<h3 id="org093d772"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1334,7 +1334,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org6aaf971" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ae3567" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga81d86f" class="outline-3">
|
||||
<h3 id="orga81d86f"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgc23a225" class="outline-3">
|
||||
<h3 id="orgc23a225"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org500dc99" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff8d709" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1867cbf" class="outline-4">
|
||||
<h4 id="org1867cbf"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgbb4815c" class="outline-4">
|
||||
<h4 id="orgbb4815c"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeac6e0e" class="outline-3">
|
||||
<h3 id="orgeac6e0e"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgd75f203" class="outline-3">
|
||||
<h3 id="orgd75f203"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgeb55f59">1. Context handling</a>
|
||||
<li><a href="#org640794d">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgacd2892">1.1. Data structure</a></li>
|
||||
<li><a href="#org533265b">1.2. Creation</a></li>
|
||||
<li><a href="#org5eca0da">1.3. Locking</a></li>
|
||||
<li><a href="#org65a00ce">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgebc93df">1.5. Destroy</a></li>
|
||||
<li><a href="#orgfe9c4b5">1.1. Data structure</a></li>
|
||||
<li><a href="#org61bbe14">1.2. Creation</a></li>
|
||||
<li><a href="#orga85e406">1.3. Locking</a></li>
|
||||
<li><a href="#orgd06398b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf99b9a3">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb55f59" class="outline-2">
|
||||
<h2 id="orgeb55f59"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org640794d" class="outline-2">
|
||||
<h2 id="org640794d"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org6a09476"><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="org2a0ffdc"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacd2892" class="outline-3">
|
||||
<h3 id="orgacd2892"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfe9c4b5" class="outline-3">
|
||||
<h3 id="orgfe9c4b5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org533265b"><code>qmckl_context_create</code></a> <a href="#orgebc93df"><code>qmckl_context_destroy</code></a> and <a href="#org65a00ce"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org61bbe14"><code>qmckl_context_create</code></a> <a href="#orgf99b9a3"><code>qmckl_context_destroy</code></a> and <a href="#orgd06398b"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org533265b" class="outline-3">
|
||||
<h3 id="org533265b"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org61bbe14" class="outline-3">
|
||||
<h3 id="org61bbe14"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5eca0da" class="outline-3">
|
||||
<h3 id="org5eca0da"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orga85e406" class="outline-3">
|
||||
<h3 id="orga85e406"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org65a00ce" class="outline-3">
|
||||
<h3 id="org65a00ce"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgd06398b" class="outline-3">
|
||||
<h3 id="orgd06398b"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgebc93df" class="outline-3">
|
||||
<h3 id="orgebc93df"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgf99b9a3" class="outline-3">
|
||||
<h3 id="orgf99b9a3"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:33 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3286326">1. Context</a>
|
||||
<li><a href="#org0231d9e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgde16bd8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgceecdee">1.2. Access functions</a></li>
|
||||
<li><a href="#orga51d470">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9bdb705">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org18c30a8">1.5. Test</a></li>
|
||||
<li><a href="#orgda2773d">1.1. Data structure</a></li>
|
||||
<li><a href="#org0ab8c5f">1.2. Access functions</a></li>
|
||||
<li><a href="#org4acb55e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4f222b4">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org11ca5be">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c1b77e">2. Computation</a>
|
||||
<li><a href="#org0195b10">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0a96c2">2.1. Determinant matrix</a>
|
||||
<li><a href="#org3ceb301">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org65c549c">2.1.1. Get</a></li>
|
||||
<li><a href="#org7a6d17b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org416b4e6">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org91828e3">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org708f657">2.1.5. Test</a></li>
|
||||
<li><a href="#org5cf15da">2.1.1. Get</a></li>
|
||||
<li><a href="#orgae73b90">2.1.2. Provide</a></li>
|
||||
<li><a href="#org39cdbcd">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc302d93">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org24de2dc">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec498d0">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org25d7a54">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgb973216">2.2.1. Get</a></li>
|
||||
<li><a href="#org8daf3b3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb088748">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org949a674">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org949b10f">2.2.1. Get</a></li>
|
||||
<li><a href="#org3c30bde">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3d2ff9e">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgfd984e3">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3286326" class="outline-2">
|
||||
<h2 id="org3286326"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0231d9e" class="outline-2">
|
||||
<h2 id="org0231d9e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde16bd8" class="outline-3">
|
||||
<h3 id="orgde16bd8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgda2773d" class="outline-3">
|
||||
<h3 id="orgda2773d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceecdee" class="outline-3">
|
||||
<h3 id="orgceecdee"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0ab8c5f" class="outline-3">
|
||||
<h3 id="org0ab8c5f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga51d470" class="outline-3">
|
||||
<h3 id="orga51d470"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4acb55e" class="outline-3">
|
||||
<h3 id="org4acb55e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bdb705" class="outline-3">
|
||||
<h3 id="org9bdb705"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org4f222b4" class="outline-3">
|
||||
<h3 id="org4f222b4"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org18c30a8" class="outline-3">
|
||||
<h3 id="org18c30a8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org11ca5be" class="outline-3">
|
||||
<h3 id="org11ca5be"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3c1b77e" class="outline-2">
|
||||
<h2 id="org3c1b77e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0195b10" class="outline-2">
|
||||
<h2 id="org0195b10"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc0a96c2" class="outline-3">
|
||||
<h3 id="orgc0a96c2"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org3ceb301" class="outline-3">
|
||||
<h3 id="org3ceb301"><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-org65c549c" class="outline-4">
|
||||
<h4 id="org65c549c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5cf15da" class="outline-4">
|
||||
<h4 id="org5cf15da"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a6d17b" class="outline-4">
|
||||
<h4 id="org7a6d17b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgae73b90" class="outline-4">
|
||||
<h4 id="orgae73b90"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org416b4e6" class="outline-4">
|
||||
<h4 id="org416b4e6"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org39cdbcd" class="outline-4">
|
||||
<h4 id="org39cdbcd"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org7773b16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf6b4ec4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91828e3" class="outline-4">
|
||||
<h4 id="org91828e3"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgc302d93" class="outline-4">
|
||||
<h4 id="orgc302d93"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org64f91e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d30026" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org708f657" class="outline-4">
|
||||
<h4 id="org708f657"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org24de2dc" class="outline-4">
|
||||
<h4 id="org24de2dc"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec498d0" class="outline-3">
|
||||
<h3 id="orgec498d0"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org25d7a54" class="outline-3">
|
||||
<h3 id="org25d7a54"><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-orgb973216" class="outline-4">
|
||||
<h4 id="orgb973216"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org949b10f" class="outline-4">
|
||||
<h4 id="org949b10f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8daf3b3" class="outline-4">
|
||||
<h4 id="org8daf3b3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org3c30bde" class="outline-4">
|
||||
<h4 id="org3c30bde"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb088748" class="outline-4">
|
||||
<h4 id="orgb088748"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3d2ff9e" class="outline-4">
|
||||
<h4 id="org3d2ff9e"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgb3804ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8268a39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org949a674" class="outline-4">
|
||||
<h4 id="org949a674"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgfd984e3" class="outline-4">
|
||||
<h4 id="orgfd984e3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgb45eecf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7bb12de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:33</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:33 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf82864e">1. Squared distance</a>
|
||||
<li><a href="#orgcf5227e">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org679b982">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org9e4328b">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5588fc1">1.1.1. Performance</a></li>
|
||||
<li><a href="#org2b5e0df">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3b7aa5f">2. Distance</a>
|
||||
<li><a href="#org245e06e">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9598071">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgf840e78">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8963ca7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org96e0c71">2.1.2. C header</a></li>
|
||||
<li><a href="#org62d1816">2.1.3. Source</a></li>
|
||||
<li><a href="#org32e1504">2.1.4. Performance</a></li>
|
||||
<li><a href="#orga9419ae">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge4beaef">2.1.2. C header</a></li>
|
||||
<li><a href="#orgcc39284">2.1.3. Source</a></li>
|
||||
<li><a href="#org5f8f2e6">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34f73be">3. Rescaled Distance</a>
|
||||
<li><a href="#org161a834">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6f936ad">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org4697b55">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1b0c8b7">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgece7fdc">3.1.2. C header</a></li>
|
||||
<li><a href="#org881d734">3.1.3. Source</a></li>
|
||||
<li><a href="#org88b03a0">3.1.4. Performance</a></li>
|
||||
<li><a href="#org2c5cfae">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd6378b5">3.1.2. C header</a></li>
|
||||
<li><a href="#org744179f">3.1.3. Source</a></li>
|
||||
<li><a href="#org654a147">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4fad1e">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org0f2d2ca">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org95a5f0d">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org8a0bfa5">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf82864e" class="outline-2">
|
||||
<h2 id="orgf82864e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgcf5227e" class="outline-2">
|
||||
<h2 id="orgcf5227e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org679b982" class="outline-3">
|
||||
<h3 id="org679b982"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org9e4328b" class="outline-3">
|
||||
<h3 id="org9e4328b"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orge1b55c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d19572" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5588fc1" class="outline-4">
|
||||
<h4 id="org5588fc1"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org2b5e0df" class="outline-4">
|
||||
<h4 id="org2b5e0df"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3b7aa5f" class="outline-2">
|
||||
<h2 id="org3b7aa5f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org245e06e" class="outline-2">
|
||||
<h2 id="org245e06e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9598071" class="outline-3">
|
||||
<h3 id="org9598071"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgf840e78" class="outline-3">
|
||||
<h3 id="orgf840e78"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgc949761" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgec7e7a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8963ca7" class="outline-4">
|
||||
<h4 id="org8963ca7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga9419ae" class="outline-4">
|
||||
<h4 id="orga9419ae"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96e0c71" class="outline-4">
|
||||
<h4 id="org96e0c71"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge4beaef" class="outline-4">
|
||||
<h4 id="orge4beaef"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62d1816" class="outline-4">
|
||||
<h4 id="org62d1816"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgcc39284" class="outline-4">
|
||||
<h4 id="orgcc39284"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32e1504" class="outline-4">
|
||||
<h4 id="org32e1504"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5f8f2e6" class="outline-4">
|
||||
<h4 id="org5f8f2e6"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34f73be" class="outline-2">
|
||||
<h2 id="org34f73be"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org161a834" class="outline-2">
|
||||
<h2 id="org161a834"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6f936ad" class="outline-3">
|
||||
<h3 id="org6f936ad"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org4697b55" class="outline-3">
|
||||
<h3 id="org4697b55"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org13f6cef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf9be60e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b0c8b7" class="outline-4">
|
||||
<h4 id="org1b0c8b7"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2c5cfae" class="outline-4">
|
||||
<h4 id="org2c5cfae"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgece7fdc" class="outline-4">
|
||||
<h4 id="orgece7fdc"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd6378b5" class="outline-4">
|
||||
<h4 id="orgd6378b5"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org881d734" class="outline-4">
|
||||
<h4 id="org881d734"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org744179f" class="outline-4">
|
||||
<h4 id="org744179f"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88b03a0" class="outline-4">
|
||||
<h4 id="org88b03a0"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org654a147" class="outline-4">
|
||||
<h4 id="org654a147"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc4fad1e" class="outline-2">
|
||||
<h2 id="orgc4fad1e"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org0f2d2ca" class="outline-2">
|
||||
<h2 id="org0f2d2ca"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org95a5f0d" class="outline-3">
|
||||
<h3 id="org95a5f0d"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org8a0bfa5" class="outline-3">
|
||||
<h3 id="org8a0bfa5"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgf98cf43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org676b3e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:33</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8b850b1">1. Context</a>
|
||||
<li><a href="#org1052bcd">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9dc3261">1.1. Data structure</a></li>
|
||||
<li><a href="#org116ded3">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org073a6ad">1.3. Access functions</a>
|
||||
<li><a href="#org7e9b4a3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdd8e13e">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org46dcffb">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org77a3f1f">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org14420e8">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgbda1b00">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgf7a115c">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org0e4e41f">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb14ef9f">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org65177fc">1.4. Test</a></li>
|
||||
<li><a href="#org38bb785">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0333a67">2. Computation</a>
|
||||
<li><a href="#org1b7a202">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf88a54c">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgdb6b964">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd76dee3">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdbc9d0d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0dd7c91">2.1.3. Test</a></li>
|
||||
<li><a href="#orgdc34db2">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb94005d">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgac0c253">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26ac7c1">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org91b127a">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4c10f54">2.2.1. Get</a></li>
|
||||
<li><a href="#org7fd14e0">2.2.2. Compute</a></li>
|
||||
<li><a href="#org972368c">2.2.3. Test</a></li>
|
||||
<li><a href="#org34a4fe4">2.2.1. Get</a></li>
|
||||
<li><a href="#org76478de">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd986c6b">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org241951a">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org95efc53">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga12c6b5">2.3.1. Get</a></li>
|
||||
<li><a href="#org9eeb1c1">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb28a153">2.3.3. Test</a></li>
|
||||
<li><a href="#orgf0bdf55">2.3.1. Get</a></li>
|
||||
<li><a href="#org31a511c">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf3a0abf">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0238c68">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org1ba6246">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org17a95ed">2.4.1. Get</a></li>
|
||||
<li><a href="#orge765ded">2.4.2. Compute</a></li>
|
||||
<li><a href="#org5702f05">2.4.3. Test</a></li>
|
||||
<li><a href="#orga562891">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfbb1214">2.4.2. Compute</a></li>
|
||||
<li><a href="#org2007de5">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34a5f40">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orge3801f0">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b850b1" class="outline-2">
|
||||
<h2 id="org8b850b1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1052bcd" class="outline-2">
|
||||
<h2 id="org1052bcd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dc3261" class="outline-3">
|
||||
<h3 id="org9dc3261"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7e9b4a3" class="outline-3">
|
||||
<h3 id="org7e9b4a3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org116ded3" class="outline-3">
|
||||
<h3 id="org116ded3"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdd8e13e" class="outline-3">
|
||||
<h3 id="orgdd8e13e"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org073a6ad" class="outline-3">
|
||||
<h3 id="org073a6ad"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org46dcffb" class="outline-3">
|
||||
<h3 id="org46dcffb"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77a3f1f" class="outline-4">
|
||||
<h4 id="org77a3f1f"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgf7a115c" class="outline-4">
|
||||
<h4 id="orgf7a115c"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14420e8" class="outline-4">
|
||||
<h4 id="org14420e8"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org0e4e41f" class="outline-4">
|
||||
<h4 id="org0e4e41f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbda1b00" class="outline-4">
|
||||
<h4 id="orgbda1b00"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgb14ef9f" class="outline-4">
|
||||
<h4 id="orgb14ef9f"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65177fc" class="outline-3">
|
||||
<h3 id="org65177fc"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org38bb785" class="outline-3">
|
||||
<h3 id="org38bb785"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0333a67" class="outline-2">
|
||||
<h2 id="org0333a67"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1b7a202" class="outline-2">
|
||||
<h2 id="org1b7a202"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf88a54c" class="outline-3">
|
||||
<h3 id="orgf88a54c"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgdb6b964" class="outline-3">
|
||||
<h3 id="orgdb6b964"><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-orgd76dee3" class="outline-4">
|
||||
<h4 id="orgd76dee3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdc34db2" class="outline-4">
|
||||
<h4 id="orgdc34db2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbc9d0d" class="outline-4">
|
||||
<h4 id="orgdbc9d0d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb94005d" class="outline-4">
|
||||
<h4 id="orgb94005d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge280978" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6277c92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dd7c91" class="outline-4">
|
||||
<h4 id="org0dd7c91"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgac0c253" class="outline-4">
|
||||
<h4 id="orgac0c253"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26ac7c1" class="outline-3">
|
||||
<h3 id="org26ac7c1"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org91b127a" class="outline-3">
|
||||
<h3 id="org91b127a"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c10f54" class="outline-4">
|
||||
<h4 id="org4c10f54"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org34a4fe4" class="outline-4">
|
||||
<h4 id="org34a4fe4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fd14e0" class="outline-4">
|
||||
<h4 id="org7fd14e0"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org76478de" class="outline-4">
|
||||
<h4 id="org76478de"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org1697f12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge067eeb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org972368c" class="outline-4">
|
||||
<h4 id="org972368c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgd986c6b" class="outline-4">
|
||||
<h4 id="orgd986c6b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org241951a" class="outline-3">
|
||||
<h3 id="org241951a"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org95efc53" class="outline-3">
|
||||
<h3 id="org95efc53"><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-orga12c6b5" class="outline-4">
|
||||
<h4 id="orga12c6b5"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf0bdf55" class="outline-4">
|
||||
<h4 id="orgf0bdf55"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eeb1c1" class="outline-4">
|
||||
<h4 id="org9eeb1c1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org31a511c" class="outline-4">
|
||||
<h4 id="org31a511c"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org3b41b28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfaaacae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb28a153" class="outline-4">
|
||||
<h4 id="orgb28a153"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgf3a0abf" class="outline-4">
|
||||
<h4 id="orgf3a0abf"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0238c68" class="outline-3">
|
||||
<h3 id="org0238c68"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org1ba6246" class="outline-3">
|
||||
<h3 id="org1ba6246"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17a95ed" class="outline-4">
|
||||
<h4 id="org17a95ed"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga562891" class="outline-4">
|
||||
<h4 id="orga562891"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge765ded" class="outline-4">
|
||||
<h4 id="orge765ded"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfbb1214" class="outline-4">
|
||||
<h4 id="orgfbb1214"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org80a6dd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org63b3689" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5702f05" class="outline-4">
|
||||
<h4 id="org5702f05"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org2007de5" class="outline-4">
|
||||
<h4 id="org2007de5"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34a5f40" class="outline-3">
|
||||
<h3 id="org34a5f40"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orge3801f0" class="outline-3">
|
||||
<h3 id="orge3801f0"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org720673f">-</a></li>
|
||||
<li><a href="#orgfd167ee">1. Decoding errors</a></li>
|
||||
<li><a href="#org9390b39">2. Data structure in context</a></li>
|
||||
<li><a href="#org41ffcbf">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgee20b1c">4. Get the error</a></li>
|
||||
<li><a href="#orgdddced8">5. Failing</a></li>
|
||||
<li><a href="#org1569ffd">6. Last error</a>
|
||||
<li><a href="#orgaec83fe">-</a></li>
|
||||
<li><a href="#org11c2a21">1. Decoding errors</a></li>
|
||||
<li><a href="#org0b36d20">2. Data structure in context</a></li>
|
||||
<li><a href="#org1b733f4">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgbbae5c1">4. Get the error</a></li>
|
||||
<li><a href="#org8226524">5. Failing</a></li>
|
||||
<li><a href="#org3f372c6">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org5070aad">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org96b6e51">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org050fa66">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgbf7973a">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org10139a0">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org21d77d6">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org720673f" class="outline-2">
|
||||
<h2 id="org720673f">-</h2>
|
||||
<div class="outline-text-2" id="text-org720673f">
|
||||
<div id="outline-container-orgaec83fe" class="outline-2">
|
||||
<h2 id="orgaec83fe">-</h2>
|
||||
<div class="outline-text-2" id="text-orgaec83fe">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org03d1c46"><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="orgfdbef65"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org348769b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58e5231" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd167ee" class="outline-2">
|
||||
<h2 id="orgfd167ee"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org11c2a21" class="outline-2">
|
||||
<h2 id="org11c2a21"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9390b39" class="outline-2">
|
||||
<h2 id="org9390b39"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org0b36d20" class="outline-2">
|
||||
<h2 id="org0b36d20"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41ffcbf" class="outline-2">
|
||||
<h2 id="org41ffcbf"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org1b733f4" class="outline-2">
|
||||
<h2 id="org1b733f4"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgee20b1c" class="outline-2">
|
||||
<h2 id="orgee20b1c"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgbbae5c1" class="outline-2">
|
||||
<h2 id="orgbbae5c1"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdddced8" class="outline-2">
|
||||
<h2 id="orgdddced8"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org8226524" class="outline-2">
|
||||
<h2 id="org8226524"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1569ffd" class="outline-2">
|
||||
<h2 id="org1569ffd"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org3f372c6" class="outline-2">
|
||||
<h2 id="org3f372c6"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5070aad" class="outline-3">
|
||||
<h3 id="org5070aad"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org96b6e51" class="outline-3">
|
||||
<h3 id="org96b6e51"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org050fa66" class="outline-2">
|
||||
<h2 id="org050fa66"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgbf7973a" class="outline-2">
|
||||
<h2 id="orgbf7973a"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10139a0" class="outline-3">
|
||||
<h3 id="org10139a0"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org21d77d6" class="outline-3">
|
||||
<h3 id="org21d77d6"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1a5d2cd">1. Python</a>
|
||||
<li><a href="#org63af1d6">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb4ed5e">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org7e3e34a">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4df9242">2. Fortran</a>
|
||||
<li><a href="#org5f63da1">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgede5453">2.1. Checking errors</a></li>
|
||||
<li><a href="#org100a96c">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgddeeacf">2.1. Checking errors</a></li>
|
||||
<li><a href="#org688a4f9">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a5d2cd" class="outline-2">
|
||||
<h2 id="org1a5d2cd"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org63af1d6" class="outline-2">
|
||||
<h2 id="org63af1d6"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgeb4ed5e" class="outline-3">
|
||||
<h3 id="orgeb4ed5e"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org7e3e34a" class="outline-3">
|
||||
<h3 id="org7e3e34a"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4df9242" class="outline-2">
|
||||
<h2 id="org4df9242"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org5f63da1" class="outline-2">
|
||||
<h2 id="org5f63da1"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgede5453" class="outline-3">
|
||||
<h3 id="orgede5453"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgddeeacf" class="outline-3">
|
||||
<h3 id="orgddeeacf"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org66da5e1"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org438b5e0"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org100a96c" class="outline-3">
|
||||
<h3 id="org100a96c"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org688a4f9" class="outline-3">
|
||||
<h3 id="org688a4f9"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,44 +333,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7b65827">1. Context</a>
|
||||
<li><a href="#org594380b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8bb3cd2">1.1. Data structure</a></li>
|
||||
<li><a href="#org5bd2659">1.2. Access functions</a></li>
|
||||
<li><a href="#org8903dab">1.1. Data structure</a></li>
|
||||
<li><a href="#org3017f7c">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20b9f4b">2. Computation</a>
|
||||
<li><a href="#org448e00f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge9a5c44">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgda04fed">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6250d03">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf512616">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga1b2eed">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org14377ae">2.1.4. Test</a></li>
|
||||
<li><a href="#org2e39d41">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaebc9f3">2.1.2. Provide</a></li>
|
||||
<li><a href="#org296c2b1">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org8101929">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b2b8b6">2.2. Potential energy</a>
|
||||
<li><a href="#org1726c4f">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgefb3274">2.2.1. Get</a></li>
|
||||
<li><a href="#org9eaec8e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org99e40a9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge392d28">2.2.4. Test</a></li>
|
||||
<li><a href="#org1a310d0">2.2.1. Get</a></li>
|
||||
<li><a href="#org696a850">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgad7b7e9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org4b77a6f">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f42f97">2.3. Local energy</a>
|
||||
<li><a href="#org8422ffa">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org965b64d">2.3.1. Get</a></li>
|
||||
<li><a href="#orga4f28cb">2.3.2. Provide</a></li>
|
||||
<li><a href="#org522c847">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5d2592d">2.3.4. Test</a></li>
|
||||
<li><a href="#org7e3f2d3">2.3.1. Get</a></li>
|
||||
<li><a href="#org7d6a47e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org1462df4">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org30a8b95">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee58067">2.4. Drift vector</a>
|
||||
<li><a href="#org7e2f2d9">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb7e5b8">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfde0e39">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgeffaa18">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org8ca360a">2.4.4. Test</a></li>
|
||||
<li><a href="#orgb26d3ec">2.4.1. Get</a></li>
|
||||
<li><a href="#orga97306d">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgde0daa3">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf166f78">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b65827" class="outline-2">
|
||||
<h2 id="org7b65827"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org594380b" class="outline-2">
|
||||
<h2 id="org594380b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -453,8 +453,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bb3cd2" class="outline-3">
|
||||
<h3 id="org8bb3cd2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8903dab" class="outline-3">
|
||||
<h3 id="org8903dab"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,8 +488,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bd2659" class="outline-3">
|
||||
<h3 id="org5bd2659"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3017f7c" class="outline-3">
|
||||
<h3 id="org3017f7c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -504,12 +504,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20b9f4b" class="outline-2">
|
||||
<h2 id="org20b9f4b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org448e00f" class="outline-2">
|
||||
<h2 id="org448e00f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge9a5c44" class="outline-3">
|
||||
<h3 id="orge9a5c44"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgda04fed" class="outline-3">
|
||||
<h3 id="orgda04fed"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -533,8 +533,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6250d03" class="outline-4">
|
||||
<h4 id="org6250d03"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2e39d41" class="outline-4">
|
||||
<h4 id="org2e39d41"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -543,14 +543,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf512616" class="outline-4">
|
||||
<h4 id="orgf512616"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaebc9f3" class="outline-4">
|
||||
<h4 id="orgaebc9f3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1b2eed" class="outline-4">
|
||||
<h4 id="orga1b2eed"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org296c2b1" class="outline-4">
|
||||
<h4 id="org296c2b1"><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="orgcb4f90a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge48be0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -779,12 +779,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14377ae" class="outline-4">
|
||||
<h4 id="org14377ae"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org8101929" class="outline-4">
|
||||
<h4 id="org8101929"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2b2b8b6" class="outline-3">
|
||||
<h3 id="org2b2b8b6"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org1726c4f" class="outline-3">
|
||||
<h3 id="org1726c4f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -820,8 +820,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefb3274" class="outline-4">
|
||||
<h4 id="orgefb3274"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1a310d0" class="outline-4">
|
||||
<h4 id="org1a310d0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -830,14 +830,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eaec8e" class="outline-4">
|
||||
<h4 id="org9eaec8e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org696a850" class="outline-4">
|
||||
<h4 id="org696a850"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99e40a9" class="outline-4">
|
||||
<h4 id="org99e40a9"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgad7b7e9" class="outline-4">
|
||||
<h4 id="orgad7b7e9"><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="orgf9d5c95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org367b679" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge392d28" class="outline-4">
|
||||
<h4 id="orge392d28"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org4b77a6f" class="outline-4">
|
||||
<h4 id="org4b77a6f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3f42f97" class="outline-3">
|
||||
<h3 id="org3f42f97"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org8422ffa" class="outline-3">
|
||||
<h3 id="org8422ffa"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -983,8 +983,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org965b64d" class="outline-4">
|
||||
<h4 id="org965b64d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7e3f2d3" class="outline-4">
|
||||
<h4 id="org7e3f2d3"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -993,14 +993,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4f28cb" class="outline-4">
|
||||
<h4 id="orga4f28cb"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org7d6a47e" class="outline-4">
|
||||
<h4 id="org7d6a47e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org522c847" class="outline-4">
|
||||
<h4 id="org522c847"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org1462df4" class="outline-4">
|
||||
<h4 id="org1462df4"><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="org5c0fa3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org726700e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1096,12 +1096,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d2592d" class="outline-4">
|
||||
<h4 id="org5d2592d"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org30a8b95" class="outline-4">
|
||||
<h4 id="org30a8b95"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgee58067" class="outline-3">
|
||||
<h3 id="orgee58067"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org7e2f2d9" class="outline-3">
|
||||
<h3 id="org7e2f2d9"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1115,8 +1115,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb7e5b8" class="outline-4">
|
||||
<h4 id="orgcb7e5b8"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb26d3ec" class="outline-4">
|
||||
<h4 id="orgb26d3ec"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1125,14 +1125,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfde0e39" class="outline-4">
|
||||
<h4 id="orgfde0e39"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orga97306d" class="outline-4">
|
||||
<h4 id="orga97306d"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeffaa18" class="outline-4">
|
||||
<h4 id="orgeffaa18"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgde0daa3" class="outline-4">
|
||||
<h4 id="orgde0daa3"><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="org1f25a37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org506818d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,15 +1353,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ca360a" class="outline-4">
|
||||
<h4 id="org8ca360a"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgf166f78" class="outline-4">
|
||||
<h4 id="orgf166f78"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org164e552">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org96a5ea2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org961d576">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgab661fa">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org21532ae">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgc01aaaf">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1c85ed1">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgfc92703">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org164e552" class="outline-2">
|
||||
<h2 id="org164e552"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org21532ae" class="outline-2">
|
||||
<h2 id="org21532ae"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96a5ea2" class="outline-2">
|
||||
<h2 id="org96a5ea2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgc01aaaf" class="outline-2">
|
||||
<h2 id="orgc01aaaf"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org961d576" class="outline-2">
|
||||
<h2 id="org961d576"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org1c85ed1" class="outline-2">
|
||||
<h2 id="org1c85ed1"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgab661fa" class="outline-2">
|
||||
<h2 id="orgab661fa"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgfc92703" class="outline-2">
|
||||
<h2 id="orgfc92703"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:33 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga1c2ef5">1. Context</a>
|
||||
<li><a href="#org727a7dc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2aad8c8">1.1. Data structure</a></li>
|
||||
<li><a href="#org39c7d82">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org8f7031a">1.3. Access functions</a>
|
||||
<li><a href="#org54891dc">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd1ef9ff">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc2e6a0d">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc0b01c">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org4f85e14">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgff437e3">1.4. Update</a>
|
||||
<li><a href="#org948c43b">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org3745e77">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org997370c">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge1b8241">2. Computation</a>
|
||||
<li><a href="#org6c1438e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4138882">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgad8dea9">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb81e39a">2.1.1. Get</a></li>
|
||||
<li><a href="#org9cbd596">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc8102ef">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgc05f6c5">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org96df35d">2.1.1. Get</a></li>
|
||||
<li><a href="#org2bbdc08">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0b00f14">2.1.3. Compute</a></li>
|
||||
<li><a href="#org333db3f">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4880540">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgab7614a">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org246ec91">2.2.1. Get</a></li>
|
||||
<li><a href="#org4f507e0">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2995a91">2.2.3. Compute</a></li>
|
||||
<li><a href="#orga0110d6">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org522d47c">2.2.1. Get</a></li>
|
||||
<li><a href="#org04bfbb3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgda46590">2.2.3. Compute</a></li>
|
||||
<li><a href="#org5bd62e3">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb24f85b">2.3. Test</a></li>
|
||||
<li><a href="#orga514014">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1c2ef5" class="outline-2">
|
||||
<h2 id="orga1c2ef5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org727a7dc" class="outline-2">
|
||||
<h2 id="org727a7dc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2aad8c8" class="outline-3">
|
||||
<h3 id="org2aad8c8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org54891dc" class="outline-3">
|
||||
<h3 id="org54891dc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39c7d82" class="outline-3">
|
||||
<h3 id="org39c7d82"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd1ef9ff" class="outline-3">
|
||||
<h3 id="orgd1ef9ff"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f7031a" class="outline-3">
|
||||
<h3 id="org8f7031a"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgc2e6a0d" class="outline-3">
|
||||
<h3 id="orgc2e6a0d"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc0b01c" class="outline-4">
|
||||
<h4 id="orgcc0b01c"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org4f85e14" class="outline-4">
|
||||
<h4 id="org4f85e14"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff437e3" class="outline-3">
|
||||
<h3 id="orgff437e3"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org948c43b" class="outline-3">
|
||||
<h3 id="org948c43b"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3745e77" class="outline-4">
|
||||
<h4 id="org3745e77"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org997370c" class="outline-4">
|
||||
<h4 id="org997370c"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1b8241" class="outline-2">
|
||||
<h2 id="orge1b8241"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6c1438e" class="outline-2">
|
||||
<h2 id="org6c1438e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4138882" class="outline-3">
|
||||
<h3 id="org4138882"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgad8dea9" class="outline-3">
|
||||
<h3 id="orgad8dea9"><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-orgb81e39a" class="outline-4">
|
||||
<h4 id="orgb81e39a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org96df35d" class="outline-4">
|
||||
<h4 id="org96df35d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cbd596" class="outline-4">
|
||||
<h4 id="org9cbd596"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2bbdc08" class="outline-4">
|
||||
<h4 id="org2bbdc08"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8102ef" class="outline-4">
|
||||
<h4 id="orgc8102ef"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org0b00f14" class="outline-4">
|
||||
<h4 id="org0b00f14"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org68500fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga85482d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc05f6c5" class="outline-4">
|
||||
<h4 id="orgc05f6c5"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org333db3f" class="outline-4">
|
||||
<h4 id="org333db3f"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4880540" class="outline-3">
|
||||
<h3 id="org4880540"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgab7614a" class="outline-3">
|
||||
<h3 id="orgab7614a"><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-org246ec91" class="outline-4">
|
||||
<h4 id="org246ec91"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org522d47c" class="outline-4">
|
||||
<h4 id="org522d47c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f507e0" class="outline-4">
|
||||
<h4 id="org4f507e0"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org04bfbb3" class="outline-4">
|
||||
<h4 id="org04bfbb3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2995a91" class="outline-4">
|
||||
<h4 id="org2995a91"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgda46590" class="outline-4">
|
||||
<h4 id="orgda46590"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8fe029f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org73bf0cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0110d6" class="outline-4">
|
||||
<h4 id="orga0110d6"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org5bd62e3" class="outline-4">
|
||||
<h4 id="org5bd62e3"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb24f85b" class="outline-3">
|
||||
<h3 id="orgb24f85b"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-orga514014" class="outline-3">
|
||||
<h3 id="orga514014"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:33</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:33 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org13a8d4a">1. Context</a>
|
||||
<li><a href="#orge0340ae">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8347e6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaa29fb2">1.2. Access functions</a></li>
|
||||
<li><a href="#orgacc0581">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org03bf6ca">1.4. Test</a></li>
|
||||
<li><a href="#org320a8f7">1.1. Data structure</a></li>
|
||||
<li><a href="#org8da7d80">1.2. Access functions</a></li>
|
||||
<li><a href="#orgafe92ef">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org19f4099">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d19a37">2. Computation</a>
|
||||
<li><a href="#org407263e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org595e51c">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org7f8d17c">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge9ff371">2.1.1. Get</a></li>
|
||||
<li><a href="#org47139c1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5fb65f7">2.1.3. Test</a></li>
|
||||
<li><a href="#org3b75a50">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb0c4c6e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org869813d">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org412c163">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org7c44a44">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgea90f42">2.2.1. Get</a></li>
|
||||
<li><a href="#org3c81c17">2.2.2. Compute</a></li>
|
||||
<li><a href="#org535f810">2.2.3. Test</a></li>
|
||||
<li><a href="#orgb90d4be">2.2.1. Get</a></li>
|
||||
<li><a href="#org8e821f7">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgaefb4b8">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13a8d4a" class="outline-2">
|
||||
<h2 id="org13a8d4a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge0340ae" class="outline-2">
|
||||
<h2 id="orge0340ae"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8347e6" class="outline-3">
|
||||
<h3 id="orgb8347e6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org320a8f7" class="outline-3">
|
||||
<h3 id="org320a8f7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa29fb2" class="outline-3">
|
||||
<h3 id="orgaa29fb2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8da7d80" class="outline-3">
|
||||
<h3 id="org8da7d80"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacc0581" class="outline-3">
|
||||
<h3 id="orgacc0581"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgafe92ef" class="outline-3">
|
||||
<h3 id="orgafe92ef"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03bf6ca" class="outline-3">
|
||||
<h3 id="org03bf6ca"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org19f4099" class="outline-3">
|
||||
<h3 id="org19f4099"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d19a37" class="outline-2">
|
||||
<h2 id="org2d19a37"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org407263e" class="outline-2">
|
||||
<h2 id="org407263e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org595e51c" class="outline-3">
|
||||
<h3 id="org595e51c"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org7f8d17c" class="outline-3">
|
||||
<h3 id="org7f8d17c"><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-orge9ff371" class="outline-4">
|
||||
<h4 id="orge9ff371"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3b75a50" class="outline-4">
|
||||
<h4 id="org3b75a50"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47139c1" class="outline-4">
|
||||
<h4 id="org47139c1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb0c4c6e" class="outline-4">
|
||||
<h4 id="orgb0c4c6e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgd142e0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge71f4b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fb65f7" class="outline-4">
|
||||
<h4 id="org5fb65f7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org869813d" class="outline-4">
|
||||
<h4 id="org869813d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org412c163" class="outline-3">
|
||||
<h3 id="org412c163"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org7c44a44" class="outline-3">
|
||||
<h3 id="org7c44a44"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea90f42" class="outline-4">
|
||||
<h4 id="orgea90f42"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb90d4be" class="outline-4">
|
||||
<h4 id="orgb90d4be"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c81c17" class="outline-4">
|
||||
<h4 id="org3c81c17"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org8e821f7" class="outline-4">
|
||||
<h4 id="org8e821f7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org23670d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4c50d83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org535f810" class="outline-4">
|
||||
<h4 id="org535f810"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgaefb4b8" class="outline-4">
|
||||
<h4 id="orgaefb4b8"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:33</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0f79eae">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgda72a75">2. Precision</a></li>
|
||||
<li><a href="#orgac73a05">3. Range</a></li>
|
||||
<li><a href="#orgfee8bff">4. Helper functions</a></li>
|
||||
<li><a href="#orgb5f8f8e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org87d3deb">2. Precision</a></li>
|
||||
<li><a href="#orgeb6687c">3. Range</a></li>
|
||||
<li><a href="#orgbf65faf">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f79eae" class="outline-2">
|
||||
<h2 id="org0f79eae"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgb5f8f8e" class="outline-2">
|
||||
<h2 id="orgb5f8f8e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org540f61b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge94e7c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda72a75" class="outline-2">
|
||||
<h2 id="orgda72a75"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org87d3deb" class="outline-2">
|
||||
<h2 id="org87d3deb"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac73a05" class="outline-2">
|
||||
<h2 id="orgac73a05"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgeb6687c" class="outline-2">
|
||||
<h2 id="orgeb6687c"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfee8bff" class="outline-2">
|
||||
<h2 id="orgfee8bff"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgbf65faf" class="outline-2">
|
||||
<h2 id="orgbf65faf"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org83543ba">1. Context</a>
|
||||
<li><a href="#orgd223c38">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3d18c0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd14c8e3">1.2. Access functions</a>
|
||||
<li><a href="#org1d1dc35">1.1. Data structure</a></li>
|
||||
<li><a href="#orga4b0ec0">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org569286e">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org6f9fc56">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgcb5ac74">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgbd16d9e">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b7d181">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgeb92892">1.4. Test</a></li>
|
||||
<li><a href="#org532e84c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org11e7ab4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83543ba" class="outline-2">
|
||||
<h2 id="org83543ba"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd223c38" class="outline-2">
|
||||
<h2 id="orgd223c38"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3d18c0" class="outline-3">
|
||||
<h3 id="orgf3d18c0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1d1dc35" class="outline-3">
|
||||
<h3 id="org1d1dc35"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd14c8e3" class="outline-3">
|
||||
<h3 id="orgd14c8e3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga4b0ec0" class="outline-3">
|
||||
<h3 id="orga4b0ec0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org569286e" class="outline-4">
|
||||
<h4 id="org569286e"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgcb5ac74" class="outline-4">
|
||||
<h4 id="orgcb5ac74"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f9fc56" class="outline-4">
|
||||
<h4 id="org6f9fc56"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgbd16d9e" class="outline-4">
|
||||
<h4 id="orgbd16d9e"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7b7d181" class="outline-3">
|
||||
<h3 id="org7b7d181"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org532e84c" class="outline-3">
|
||||
<h3 id="org532e84c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgeb92892" class="outline-3">
|
||||
<h3 id="orgeb92892"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org11e7ab4" class="outline-3">
|
||||
<h3 id="org11e7ab4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -695,7 +695,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:33 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9a13dc5">1. Headers</a></li>
|
||||
<li><a href="#orgb17181f">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgff76e23">1. Headers</a></li>
|
||||
<li><a href="#orgf6a4ad9">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org9ab8d97">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgaa82d53">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orged3df49">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9fcd53a">2.1.2. C header</a></li>
|
||||
<li><a href="#org02cbdbe">2.1.3. C source</a></li>
|
||||
<li><a href="#orgc8b21b8">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgfb91ec7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org433c411">2.1.2. C header</a></li>
|
||||
<li><a href="#org7a985e9">2.1.3. C source</a></li>
|
||||
<li><a href="#org8f3cedb">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82ea1d9">3. Woodbury 2x2</a>
|
||||
<li><a href="#org74e3268">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org4451670">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org746188b">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd6ad3f9">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org2b1dbf9">3.1.2. C header</a></li>
|
||||
<li><a href="#orga1a2a91">3.1.3. C source</a></li>
|
||||
<li><a href="#org9a83e94">3.1.4. Performance</a></li>
|
||||
<li><a href="#org5129393">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd4ade0e">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd856782">3.1.3. C source</a></li>
|
||||
<li><a href="#org15b0e19">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4050fb1">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgd83fe06">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbed8e6">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org7148832">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb90c829">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org968693a">4.1.2. C header</a></li>
|
||||
<li><a href="#org58d3faa">4.1.3. C source</a></li>
|
||||
<li><a href="#orged26cc1">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org3367d03">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org9fa7d5b">4.1.2. C header</a></li>
|
||||
<li><a href="#org98776c6">4.1.3. C source</a></li>
|
||||
<li><a href="#org303cf41">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org57907b9">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org6f1dc81">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orga122e3c">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org05ffa69">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3a2649e">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org57e33c9">5.1.2. C header</a></li>
|
||||
<li><a href="#orgb52ceee">5.1.3. C source</a></li>
|
||||
<li><a href="#orge97f9a9">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgd807467">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org869516e">5.1.2. C header</a></li>
|
||||
<li><a href="#org04cb892">5.1.3. C source</a></li>
|
||||
<li><a href="#orgcd6dedb">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89573c0">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgdeb1578">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge8fd9ce">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orga4294b2">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5c73a18">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdbdd842">6.1.2. C header</a></li>
|
||||
<li><a href="#org6db3c2a">6.1.3. C source</a></li>
|
||||
<li><a href="#orge345482">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgcf0e419">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org5818672">6.1.2. C header</a></li>
|
||||
<li><a href="#org6b62d17">6.1.3. C source</a></li>
|
||||
<li><a href="#org88fa1ce">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org493b125">7. Helper Functions</a>
|
||||
<li><a href="#org111eeef">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org38507c8">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org5a968c0">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org41a3595">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdb87a57">7.1.2. C header</a></li>
|
||||
<li><a href="#org96fc55e">7.1.3. C source</a></li>
|
||||
<li><a href="#org9a03c9e">7.1.4. Performance</a></li>
|
||||
<li><a href="#orga4381e2">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org986db3a">7.1.2. C header</a></li>
|
||||
<li><a href="#orgc6e978e">7.1.3. C source</a></li>
|
||||
<li><a href="#org9d7cc88">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e787c7">8. End of files</a></li>
|
||||
<li><a href="#org1821346">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a13dc5" class="outline-2">
|
||||
<h2 id="org9a13dc5"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgff76e23" class="outline-2">
|
||||
<h2 id="orgff76e23"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb17181f" class="outline-2">
|
||||
<h2 id="orgb17181f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgf6a4ad9" class="outline-2">
|
||||
<h2 id="orgf6a4ad9"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9ab8d97" class="outline-3">
|
||||
<h3 id="org9ab8d97"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgaa82d53" class="outline-3">
|
||||
<h3 id="orgaa82d53"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org8e403c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e6bdaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged3df49" class="outline-4">
|
||||
<h4 id="orged3df49"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfb91ec7" class="outline-4">
|
||||
<h4 id="orgfb91ec7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fcd53a" class="outline-4">
|
||||
<h4 id="org9fcd53a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org433c411" class="outline-4">
|
||||
<h4 id="org433c411"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02cbdbe" class="outline-4">
|
||||
<h4 id="org02cbdbe"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7a985e9" class="outline-4">
|
||||
<h4 id="org7a985e9"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8b21b8" class="outline-4">
|
||||
<h4 id="orgc8b21b8"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8f3cedb" class="outline-4">
|
||||
<h4 id="org8f3cedb"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82ea1d9" class="outline-2">
|
||||
<h2 id="org82ea1d9"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org74e3268" class="outline-2">
|
||||
<h2 id="org74e3268"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4451670" class="outline-3">
|
||||
<h3 id="org4451670"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org746188b" class="outline-3">
|
||||
<h3 id="org746188b"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org29b4dba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org42f924b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6ad3f9" class="outline-4">
|
||||
<h4 id="orgd6ad3f9"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5129393" class="outline-4">
|
||||
<h4 id="org5129393"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b1dbf9" class="outline-4">
|
||||
<h4 id="org2b1dbf9"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd4ade0e" class="outline-4">
|
||||
<h4 id="orgd4ade0e"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1a2a91" class="outline-4">
|
||||
<h4 id="orga1a2a91"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd856782" class="outline-4">
|
||||
<h4 id="orgd856782"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a83e94" class="outline-4">
|
||||
<h4 id="org9a83e94"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org15b0e19" class="outline-4">
|
||||
<h4 id="org15b0e19"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4050fb1" class="outline-2">
|
||||
<h2 id="org4050fb1"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgd83fe06" class="outline-2">
|
||||
<h2 id="orgd83fe06"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgfbed8e6" class="outline-3">
|
||||
<h3 id="orgfbed8e6"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org7148832" class="outline-3">
|
||||
<h3 id="org7148832"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org8f152cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e64ef3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb90c829" class="outline-4">
|
||||
<h4 id="orgb90c829"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3367d03" class="outline-4">
|
||||
<h4 id="org3367d03"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org968693a" class="outline-4">
|
||||
<h4 id="org968693a"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9fa7d5b" class="outline-4">
|
||||
<h4 id="org9fa7d5b"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58d3faa" class="outline-4">
|
||||
<h4 id="org58d3faa"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org98776c6" class="outline-4">
|
||||
<h4 id="org98776c6"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged26cc1" class="outline-4">
|
||||
<h4 id="orged26cc1"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org303cf41" class="outline-4">
|
||||
<h4 id="org303cf41"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57907b9" class="outline-2">
|
||||
<h2 id="org57907b9"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org6f1dc81" class="outline-2">
|
||||
<h2 id="org6f1dc81"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orga122e3c" class="outline-3">
|
||||
<h3 id="orga122e3c"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org05ffa69" class="outline-3">
|
||||
<h3 id="org05ffa69"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org548eab1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org79dcb55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3a2649e" class="outline-4">
|
||||
<h4 id="org3a2649e"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd807467" class="outline-4">
|
||||
<h4 id="orgd807467"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57e33c9" class="outline-4">
|
||||
<h4 id="org57e33c9"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org869516e" class="outline-4">
|
||||
<h4 id="org869516e"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb52ceee" class="outline-4">
|
||||
<h4 id="orgb52ceee"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org04cb892" class="outline-4">
|
||||
<h4 id="org04cb892"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge97f9a9" class="outline-4">
|
||||
<h4 id="orge97f9a9"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgcd6dedb" class="outline-4">
|
||||
<h4 id="orgcd6dedb"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89573c0" class="outline-2">
|
||||
<h2 id="org89573c0"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgdeb1578" class="outline-2">
|
||||
<h2 id="orgdeb1578"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-orge8fd9ce" class="outline-3">
|
||||
<h3 id="orge8fd9ce"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orga4294b2" class="outline-3">
|
||||
<h3 id="orga4294b2"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgb8fbacc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac80c3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5c73a18" class="outline-4">
|
||||
<h4 id="org5c73a18"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcf0e419" class="outline-4">
|
||||
<h4 id="orgcf0e419"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbdd842" class="outline-4">
|
||||
<h4 id="orgdbdd842"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5818672" class="outline-4">
|
||||
<h4 id="org5818672"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6db3c2a" class="outline-4">
|
||||
<h4 id="org6db3c2a"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6b62d17" class="outline-4">
|
||||
<h4 id="org6b62d17"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge345482" class="outline-4">
|
||||
<h4 id="orge345482"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org88fa1ce" class="outline-4">
|
||||
<h4 id="org88fa1ce"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org493b125" class="outline-2">
|
||||
<h2 id="org493b125"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org111eeef" class="outline-2">
|
||||
<h2 id="org111eeef"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38507c8" class="outline-3">
|
||||
<h3 id="org38507c8"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org5a968c0" class="outline-3">
|
||||
<h3 id="org5a968c0"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org63d6688" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1109077" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org41a3595" class="outline-4">
|
||||
<h4 id="org41a3595"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga4381e2" class="outline-4">
|
||||
<h4 id="orga4381e2"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb87a57" class="outline-4">
|
||||
<h4 id="orgdb87a57"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org986db3a" class="outline-4">
|
||||
<h4 id="org986db3a"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96fc55e" class="outline-4">
|
||||
<h4 id="org96fc55e"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc6e978e" class="outline-4">
|
||||
<h4 id="orgc6e978e"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a03c9e" class="outline-4">
|
||||
<h4 id="org9a03c9e"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9d7cc88" class="outline-4">
|
||||
<h4 id="org9d7cc88"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e787c7" class="outline-2">
|
||||
<h2 id="org5e787c7"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org1821346" class="outline-2">
|
||||
<h2 id="org1821346"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:33</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:33 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgadb7e53">1. CHBrClF</a>
|
||||
<li><a href="#org935c06f">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2a5690">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org705a05e">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org582e70c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org5b5df81">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org25ceff8">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0a8623a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orga4b86af">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4ca14cb">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org01fa0e0">2. N2</a>
|
||||
<li><a href="#org351e019">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org39b632b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf86ee66">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgd535b4d">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgc207522">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org427d3b6">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org4db3a15">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadb7e53" class="outline-2">
|
||||
<h2 id="orgadb7e53"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org935c06f" class="outline-2">
|
||||
<h2 id="org935c06f"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf2a5690" class="outline-3">
|
||||
<h3 id="orgf2a5690"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org25ceff8" class="outline-3">
|
||||
<h3 id="org25ceff8"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org705a05e" class="outline-3">
|
||||
<h3 id="org705a05e"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org0a8623a" class="outline-3">
|
||||
<h3 id="org0a8623a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org582e70c" class="outline-3">
|
||||
<h3 id="org582e70c"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga4b86af" class="outline-3">
|
||||
<h3 id="orga4b86af"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b5df81" class="outline-3">
|
||||
<h3 id="org5b5df81"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4ca14cb" class="outline-3">
|
||||
<h3 id="org4ca14cb"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01fa0e0" class="outline-2">
|
||||
<h2 id="org01fa0e0"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org351e019" class="outline-2">
|
||||
<h2 id="org351e019"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39b632b" class="outline-3">
|
||||
<h3 id="org39b632b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc207522" class="outline-3">
|
||||
<h3 id="orgc207522"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf86ee66" class="outline-3">
|
||||
<h3 id="orgf86ee66"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org427d3b6" class="outline-3">
|
||||
<h3 id="org427d3b6"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd535b4d" class="outline-3">
|
||||
<h3 id="orgd535b4d"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org4db3a15" class="outline-3">
|
||||
<h3 id="org4db3a15"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:33</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org258760c">1. Local functions</a>
|
||||
<li><a href="#orgafc4157">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc97023">1.1. Open file</a></li>
|
||||
<li><a href="#org5460899">1.2. Electron</a></li>
|
||||
<li><a href="#org153d772">1.3. Nucleus</a>
|
||||
<li><a href="#org133119c">1.1. Open file</a></li>
|
||||
<li><a href="#org54773fb">1.2. Electron</a></li>
|
||||
<li><a href="#org32342c2">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org4ef341c">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd5631ae">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org957d8c7">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org7ae23b9">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org38ebb29">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org58f2f57">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org130fdd4">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org049cd3e">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org77f99fb">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org58b83a2">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orga62966b">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org346b0a0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org816992d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf476a81">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orge100801">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org2e6c5f8">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org06b2f0e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org31d8ce5">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org3653bb7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgbffe138">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga171983">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org3a4d5a3">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org3e92dcf">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org435f81f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orga22920c">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orge9ddf08">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org8d00696">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org6d1a52b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org62b7b57">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf3551ef">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org5228985">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgee339b3">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org34b9125">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org7bdf6cf">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org36222c4">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org0a795dc">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a118b0">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org8440db3">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org5ddf415">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgc8fe1e8">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org7f57ea7">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4580c6d">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34b9a55">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgcc0ab35">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94faa46">2. Read everything</a></li>
|
||||
<li><a href="#org4159d45">3. Test</a>
|
||||
<li><a href="#orgf7237a1">2. Read everything</a></li>
|
||||
<li><a href="#org81175ca">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org09dc74b">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2bc79df">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org1a292ed">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org6416414">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org0aff0c9">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org323725d">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgab46d91">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgcf0c42c">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org258760c" class="outline-2">
|
||||
<h2 id="org258760c"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgafc4157" class="outline-2">
|
||||
<h2 id="orgafc4157"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc97023" class="outline-3">
|
||||
<h3 id="orgfc97023"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org133119c" class="outline-3">
|
||||
<h3 id="org133119c"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5460899" class="outline-3">
|
||||
<h3 id="org5460899"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org54773fb" class="outline-3">
|
||||
<h3 id="org54773fb"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -481,8 +481,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org153d772" class="outline-3">
|
||||
<h3 id="org153d772"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org32342c2" class="outline-3">
|
||||
<h3 id="org32342c2"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -502,8 +502,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ef341c" class="outline-4">
|
||||
<h4 id="org4ef341c"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org7ae23b9" class="outline-4">
|
||||
<h4 id="org7ae23b9"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -526,8 +526,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5631ae" class="outline-4">
|
||||
<h4 id="orgd5631ae"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org38ebb29" class="outline-4">
|
||||
<h4 id="org38ebb29"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -567,8 +567,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org957d8c7" class="outline-4">
|
||||
<h4 id="org957d8c7"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org58f2f57" class="outline-4">
|
||||
<h4 id="org58f2f57"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -623,8 +623,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org130fdd4" class="outline-3">
|
||||
<h3 id="org130fdd4"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org049cd3e" class="outline-3">
|
||||
<h3 id="org049cd3e"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -650,8 +650,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77f99fb" class="outline-4">
|
||||
<h4 id="org77f99fb"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org3e92dcf" class="outline-4">
|
||||
<h4 id="org3e92dcf"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -682,8 +682,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58b83a2" class="outline-4">
|
||||
<h4 id="org58b83a2"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org435f81f" class="outline-4">
|
||||
<h4 id="org435f81f"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -707,8 +707,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga62966b" class="outline-4">
|
||||
<h4 id="orga62966b"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orga22920c" class="outline-4">
|
||||
<h4 id="orga22920c"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -732,8 +732,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org346b0a0" class="outline-4">
|
||||
<h4 id="org346b0a0"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orge9ddf08" class="outline-4">
|
||||
<h4 id="orge9ddf08"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -757,8 +757,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org816992d" class="outline-4">
|
||||
<h4 id="org816992d"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org8d00696" class="outline-4">
|
||||
<h4 id="org8d00696"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -838,8 +838,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf476a81" class="outline-4">
|
||||
<h4 id="orgf476a81"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org6d1a52b" class="outline-4">
|
||||
<h4 id="org6d1a52b"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -924,8 +924,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge100801" class="outline-4">
|
||||
<h4 id="orge100801"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org62b7b57" class="outline-4">
|
||||
<h4 id="org62b7b57"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -970,8 +970,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e6c5f8" class="outline-4">
|
||||
<h4 id="org2e6c5f8"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgf3551ef" class="outline-4">
|
||||
<h4 id="orgf3551ef"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1055,8 +1055,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06b2f0e" class="outline-4">
|
||||
<h4 id="org06b2f0e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org5228985" class="outline-4">
|
||||
<h4 id="org5228985"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1136,8 +1136,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31d8ce5" class="outline-4">
|
||||
<h4 id="org31d8ce5"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgee339b3" class="outline-4">
|
||||
<h4 id="orgee339b3"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1182,8 +1182,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3653bb7" class="outline-4">
|
||||
<h4 id="org3653bb7"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org34b9125" class="outline-4">
|
||||
<h4 id="org34b9125"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1228,8 +1228,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbffe138" class="outline-4">
|
||||
<h4 id="orgbffe138"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org7bdf6cf" class="outline-4">
|
||||
<h4 id="org7bdf6cf"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1274,8 +1274,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga171983" class="outline-4">
|
||||
<h4 id="orga171983"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org36222c4" class="outline-4">
|
||||
<h4 id="org36222c4"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1320,8 +1320,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a4d5a3" class="outline-4">
|
||||
<h4 id="org3a4d5a3"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org0a795dc" class="outline-4">
|
||||
<h4 id="org0a795dc"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1376,8 +1376,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4a118b0" class="outline-3">
|
||||
<h3 id="org4a118b0"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org8440db3" class="outline-3">
|
||||
<h3 id="org8440db3"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1403,8 +1403,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ddf415" class="outline-4">
|
||||
<h4 id="org5ddf415"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org7f57ea7" class="outline-4">
|
||||
<h4 id="org7f57ea7"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1427,8 +1427,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8fe1e8" class="outline-4">
|
||||
<h4 id="orgc8fe1e8"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4580c6d" class="outline-4">
|
||||
<h4 id="org4580c6d"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1477,12 +1477,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34b9a55" class="outline-3">
|
||||
<h3 id="org34b9a55"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgcc0ab35" class="outline-3">
|
||||
<h3 id="orgcc0ab35"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org94faa46" class="outline-2">
|
||||
<h2 id="org94faa46"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgf7237a1" class="outline-2">
|
||||
<h2 id="orgf7237a1"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1557,8 +1557,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4159d45" class="outline-2">
|
||||
<h2 id="org4159d45"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org81175ca" class="outline-2">
|
||||
<h2 id="org81175ca"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1582,8 +1582,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09dc74b" class="outline-4">
|
||||
<h4 id="org09dc74b"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org0aff0c9" class="outline-4">
|
||||
<h4 id="org0aff0c9"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bc79df" class="outline-4">
|
||||
<h4 id="org2bc79df"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org323725d" class="outline-4">
|
||||
<h4 id="org323725d"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1642,8 +1642,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a292ed" class="outline-4">
|
||||
<h4 id="org1a292ed"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgab46d91" class="outline-4">
|
||||
<h4 id="orgab46d91"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1751,8 +1751,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6416414" class="outline-4">
|
||||
<h4 id="org6416414"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgcf0c42c" class="outline-4">
|
||||
<h4 id="orgcf0c42c"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1783,7 +1783,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-11 Tue 15:59 -->
|
||||
<!-- 2022-10-13 Thu 08:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1e9765b">1. Verificarlo probes</a>
|
||||
<li><a href="#orgd1b0422">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org7de7936">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org813ed32">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org657773c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8dcd75b">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org342e8d5">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org368bf24">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf0dea29">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0d514fc">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgef36297">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc2ea1dc">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="#org3e1bb43">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org70fb945">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e9765b" class="outline-2">
|
||||
<h2 id="org1e9765b"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgd1b0422" class="outline-2">
|
||||
<h2 id="orgd1b0422"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7de7936" class="outline-3">
|
||||
<h3 id="org7de7936"><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-org368bf24" class="outline-3">
|
||||
<h3 id="org368bf24"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org813ed32" class="outline-3">
|
||||
<h3 id="org813ed32"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgf0dea29" class="outline-3">
|
||||
<h3 id="orgf0dea29"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org657773c" class="outline-3">
|
||||
<h3 id="org657773c"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org0d514fc" class="outline-3">
|
||||
<h3 id="org0d514fc"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dcd75b" class="outline-3">
|
||||
<h3 id="org8dcd75b"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgef36297" class="outline-3">
|
||||
<h3 id="orgef36297"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org342e8d5" class="outline-3">
|
||||
<h3 id="org342e8d5"><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-orgc2ea1dc" class="outline-3">
|
||||
<h3 id="orgc2ea1dc"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e1bb43" class="outline-2">
|
||||
<h2 id="org3e1bb43"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org70fb945" class="outline-2">
|
||||
<h2 id="org70fb945"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 15:59</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 08:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user