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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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<!-- 2022-08-31 Wed 14:46 -->
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<!-- 2022-09-09 Fri 11:58 -->
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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
|
||||
</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: 2022-08-31 Wed 14:46</p>
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||||
<p class="date">Created: 2022-09-09 Fri 11:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
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||||
<!-- 2022-09-09 Fri 11:58 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
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||||
<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2dc5e20">1. Installing QMCkl</a>
|
||||
<li><a href="#org9915097">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org2bcf92f">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org8139170">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgf4997c5">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org50c64de">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="#orgc4c1b37">2. Using QMCkl</a></li>
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||||
<li><a href="#orgb186ec0">3. Developing in QMCkl</a>
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||||
<li><a href="#orga12d2b8">2. Using QMCkl</a></li>
|
||||
<li><a href="#org423f348">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org1d41b82">3.1. Literate programming</a></li>
|
||||
<li><a href="#org9dbddb1">3.2. Source code editing</a></li>
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||||
<li><a href="#orgd55160f">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgcbf2e49">3.4. Coding rules</a></li>
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||||
<li><a href="#org71c0c91">3.5. Design of the library</a></li>
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<li><a href="#orga02de03">3.6. Naming conventions</a></li>
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<li><a href="#orgedf7cfe">3.7. Application programming interface</a></li>
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||||
<li><a href="#orga24319c">3.8. Global state</a></li>
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||||
<li><a href="#orge420c69">3.9. Headers</a></li>
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||||
<li><a href="#orgb27e42f">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgc1e2874">3.11. High-level functions</a></li>
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||||
<li><a href="#org0d14d33">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgb0f0ebe">3.13. Algorithms</a></li>
|
||||
<li><a href="#org0531815">3.1. Literate programming</a></li>
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||||
<li><a href="#org977bba3">3.2. Source code editing</a></li>
|
||||
<li><a href="#org452b852">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgd74fcc3">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgb477f06">3.5. Design of the library</a></li>
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||||
<li><a href="#orgb93fa8f">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orge6ef9ad">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org4bb1ce5">3.8. Global state</a></li>
|
||||
<li><a href="#org0ef5cc1">3.9. Headers</a></li>
|
||||
<li><a href="#org70105cb">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org36149a2">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgab0dc77">3.12. Numerical precision</a></li>
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<li><a href="#org14bede5">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-org2dc5e20" class="outline-2">
|
||||
<h2 id="org2dc5e20"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org9915097" class="outline-2">
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||||
<h2 id="org9915097"><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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||||
|
||||
<div id="outline-container-org2bcf92f" class="outline-3">
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<h3 id="org2bcf92f"><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-orgf4997c5" class="outline-3">
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||||
<h3 id="orgf4997c5"><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-org8139170" class="outline-3">
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<h3 id="org8139170"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org50c64de" class="outline-3">
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||||
<h3 id="org50c64de"><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-orgc4c1b37" class="outline-2">
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<h2 id="orgc4c1b37"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orga12d2b8" class="outline-2">
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<h2 id="orga12d2b8"><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-orgb186ec0" class="outline-2">
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<h2 id="orgb186ec0"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org423f348" class="outline-2">
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<h2 id="org423f348"><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-org1d41b82" class="outline-3">
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<h3 id="org1d41b82"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org0531815" class="outline-3">
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||||
<h3 id="org0531815"><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-org9dbddb1" class="outline-3">
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<h3 id="org9dbddb1"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org977bba3" class="outline-3">
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||||
<h3 id="org977bba3"><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-orgd55160f" class="outline-3">
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<h3 id="orgd55160f"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org452b852" class="outline-3">
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<h3 id="org452b852"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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</div>
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||||
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<div id="outline-container-orgcbf2e49" class="outline-3">
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||||
<h3 id="orgcbf2e49"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgd74fcc3" class="outline-3">
|
||||
<h3 id="orgd74fcc3"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org71c0c91" class="outline-3">
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||||
<h3 id="org71c0c91"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgb477f06" class="outline-3">
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||||
<h3 id="orgb477f06"><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-orga02de03" class="outline-3">
|
||||
<h3 id="orga02de03"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgb93fa8f" class="outline-3">
|
||||
<h3 id="orgb93fa8f"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgedf7cfe" class="outline-3">
|
||||
<h3 id="orgedf7cfe"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orge6ef9ad" class="outline-3">
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||||
<h3 id="orge6ef9ad"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<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-orga24319c" class="outline-3">
|
||||
<h3 id="orga24319c"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org4bb1ce5" class="outline-3">
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||||
<h3 id="org4bb1ce5"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgc8e7daa">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgd666650">=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-orge420c69" class="outline-3">
|
||||
<h3 id="orge420c69"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org0ef5cc1" class="outline-3">
|
||||
<h3 id="org0ef5cc1"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb27e42f" class="outline-3">
|
||||
<h3 id="orgb27e42f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org70105cb" class="outline-3">
|
||||
<h3 id="org70105cb"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#orgc8e7daa"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgd666650"><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-orgc1e2874" class="outline-3">
|
||||
<h3 id="orgc1e2874"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org36149a2" class="outline-3">
|
||||
<h3 id="org36149a2"><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-org0d14d33" class="outline-3">
|
||||
<h3 id="org0d14d33"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgab0dc77" class="outline-3">
|
||||
<h3 id="orgab0dc77"><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="#orgc8e7daa"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgd666650"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0f0ebe" class="outline-3">
|
||||
<h3 id="orgb0f0ebe"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org14bede5" class="outline-3">
|
||||
<h3 id="org14bede5"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:47 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#org8a18200">1. Introduction</a></li>
|
||||
<li><a href="#orgae127a8">2. Context</a>
|
||||
<li><a href="#org667d691">1. Introduction</a></li>
|
||||
<li><a href="#orgba5ce97">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6bd94df">2.1. Constant data</a>
|
||||
<li><a href="#orgb00b826">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org63b0346">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orga01003c">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org30a370e">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgbf00910">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc75e8bc">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf8326be">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org48772cf">2.1.2. Access functions</a>
|
||||
<li><a href="#orgbc73abd">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org97e94b5">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org4a14b1c">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgeda6ab8">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org377ad99">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb5a2b44">2.2. Computed data</a>
|
||||
<li><a href="#orgf730fee">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa34d72">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga38e260">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org18277b1">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org46add46">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga007292">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org87d8a3d">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7b6eda">3. Radial part</a>
|
||||
<li><a href="#org9749b3d">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgfeefc2f">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1a89fec">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4c24902">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgbb3e2af">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org35d9fac">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org89e7c1a">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39fefac">4. Polynomial part</a>
|
||||
<li><a href="#org83b7bda">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0724fd6">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org41b4e6f">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgcebd46b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org813626a">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org98df68e">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org590c79c">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org29e8a1b">5.1. Values only</a>
|
||||
<li><a href="#org3cf59bb">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org6008feb">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgbed14e4">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org8f77c05">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgb12d60c">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org5477c67">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgd68ff8f">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbd57a55">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgeef6da0">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org0a6f53c">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org4323a57">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgec0093b">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org1a57075">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org28719fa">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgbd3272a">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-org8a18200" class="outline-2">
|
||||
<h2 id="org8a18200"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org667d691" class="outline-2">
|
||||
<h2 id="org667d691"><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-orgae127a8" class="outline-2">
|
||||
<h2 id="orgae127a8"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgba5ce97" class="outline-2">
|
||||
<h2 id="orgba5ce97"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6bd94df" class="outline-3">
|
||||
<h3 id="org6bd94df"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgb00b826" class="outline-3">
|
||||
<h3 id="orgb00b826"><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="org72a01eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1922ae0" 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="org8817abc"><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="org101d44b"><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="orgcc43343"><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="org748cc05"><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-org63b0346" class="outline-4">
|
||||
<h4 id="org63b0346"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orga01003c" class="outline-4">
|
||||
<h4 id="orga01003c"><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="#orgae127a8">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgba5ce97">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30a370e" class="outline-5">
|
||||
<h5 id="org30a370e"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc75e8bc" class="outline-5">
|
||||
<h5 id="orgc75e8bc"><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-orgbf00910" class="outline-5">
|
||||
<h5 id="orgbf00910"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf8326be" class="outline-5">
|
||||
<h5 id="orgf8326be"><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-org48772cf" class="outline-4">
|
||||
<h4 id="org48772cf"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgbc73abd" class="outline-4">
|
||||
<h4 id="orgbc73abd"><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="#orgae127a8">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgba5ce97">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97e94b5" class="outline-5">
|
||||
<h5 id="org97e94b5"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgeda6ab8" class="outline-5">
|
||||
<h5 id="orgeda6ab8"><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-org4a14b1c" class="outline-5">
|
||||
<h5 id="org4a14b1c"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org377ad99" class="outline-5">
|
||||
<h5 id="org377ad99"><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-orgb5a2b44" class="outline-3">
|
||||
<h3 id="orgb5a2b44"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgf730fee" class="outline-3">
|
||||
<h3 id="orgf730fee"><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-orgaa34d72" class="outline-4">
|
||||
<h4 id="orgaa34d72"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org46add46" class="outline-4">
|
||||
<h4 id="org46add46"><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-orga38e260" class="outline-4">
|
||||
<h4 id="orga38e260"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orga007292" class="outline-4">
|
||||
<h4 id="orga007292"><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-org18277b1" class="outline-4">
|
||||
<h4 id="org18277b1"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org87d8a3d" class="outline-4">
|
||||
<h4 id="org87d8a3d"><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="#org1a89fec">3.2</a>.
|
||||
See section <a href="#org35d9fac">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org1a89fec">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org4c24902">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org89e7c1a">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org4c24902">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="#org98df68e">5</a>.
|
||||
See section <a href="#org590c79c">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="#org98df68e">5</a>.
|
||||
the current coordinates. See section <a href="#org590c79c">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7b6eda" class="outline-2">
|
||||
<h2 id="orgc7b6eda"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org9749b3d" class="outline-2">
|
||||
<h2 id="org9749b3d"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgfeefc2f" class="outline-3">
|
||||
<h3 id="orgfeefc2f"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgbb3e2af" class="outline-3">
|
||||
<h3 id="orgbb3e2af"><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-org1a89fec" class="outline-3">
|
||||
<h3 id="org1a89fec"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org35d9fac" class="outline-3">
|
||||
<h3 id="org35d9fac"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org6c8ec91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1fc467" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c24902" class="outline-3">
|
||||
<h3 id="org4c24902"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org89e7c1a" class="outline-3">
|
||||
<h3 id="org89e7c1a"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orge39926e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b789ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39fefac" class="outline-2">
|
||||
<h2 id="org39fefac"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org83b7bda" class="outline-2">
|
||||
<h2 id="org83b7bda"><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-org0724fd6" class="outline-3">
|
||||
<h3 id="org0724fd6"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgcebd46b" class="outline-3">
|
||||
<h3 id="orgcebd46b"><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="org9de2cc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19d0a3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41b4e6f" class="outline-3">
|
||||
<h3 id="org41b4e6f"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org813626a" class="outline-3">
|
||||
<h3 id="org813626a"><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="org08fc645" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b769a2" 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-org98df68e" class="outline-2">
|
||||
<h2 id="org98df68e"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org590c79c" class="outline-2">
|
||||
<h2 id="org590c79c"><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-org29e8a1b" class="outline-3">
|
||||
<h3 id="org29e8a1b"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org3cf59bb" class="outline-3">
|
||||
<h3 id="org3cf59bb"><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-org6008feb" class="outline-4">
|
||||
<h4 id="org6008feb"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgb12d60c" class="outline-4">
|
||||
<h4 id="orgb12d60c"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org26a70fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org03314ef" 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-orgbed14e4" class="outline-4">
|
||||
<h4 id="orgbed14e4"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5477c67" class="outline-4">
|
||||
<h4 id="org5477c67"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgf0ebcf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6eee07d" 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-org8f77c05" class="outline-4">
|
||||
<h4 id="org8f77c05"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgd68ff8f" class="outline-4">
|
||||
<h4 id="orgd68ff8f"><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-orgbd57a55" class="outline-3">
|
||||
<h3 id="orgbd57a55"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgeef6da0" class="outline-3">
|
||||
<h3 id="orgeef6da0"><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-org0a6f53c" class="outline-4">
|
||||
<h4 id="org0a6f53c"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org1a57075" class="outline-4">
|
||||
<h4 id="org1a57075"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org1bfc404" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f4bdf3" 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-org4323a57" class="outline-4">
|
||||
<h4 id="org4323a57"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org28719fa" class="outline-4">
|
||||
<h4 id="org28719fa"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org8328b55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgefc3e47" 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-orgec0093b" class="outline-4">
|
||||
<h4 id="orgec0093b"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgbd3272a" class="outline-4">
|
||||
<h4 id="orgbd3272a"><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: 2022-08-31 Wed 14:47</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:47 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#org39b2159">-</a></li>
|
||||
<li><a href="#org4d3a0c5">1. Data types</a>
|
||||
<li><a href="#org86a56cf">-</a></li>
|
||||
<li><a href="#org99b83b4">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org83e88c7">1.1. Vector</a></li>
|
||||
<li><a href="#org2573d18">1.2. Matrix</a></li>
|
||||
<li><a href="#org485359b">1.3. Tensor</a></li>
|
||||
<li><a href="#orge3cc059">1.4. Reshaping</a>
|
||||
<li><a href="#orgd5e117f">1.1. Vector</a></li>
|
||||
<li><a href="#org576f6ff">1.2. Matrix</a></li>
|
||||
<li><a href="#orgdbbf3a6">1.3. Tensor</a></li>
|
||||
<li><a href="#org2ba3707">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7161cb">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org311770b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org3e927a6">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org868e4f4">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8999644">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org661cd3c">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org9ba6e6d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org35e9b97">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org97ea321">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgffc3b78">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga9b696e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgaa0d9b3">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf98dbc3">1.5. Access macros</a></li>
|
||||
<li><a href="#org2d5c903">1.6. Set all elements</a>
|
||||
<li><a href="#orge921388">1.5. Access macros</a></li>
|
||||
<li><a href="#org47f2e1b">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgddf1b6e">1.6.1. Vector</a></li>
|
||||
<li><a href="#org74f1805">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org7ad2baa">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orga17639f">1.6.1. Vector</a></li>
|
||||
<li><a href="#org0e08828">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgbe4632f">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20cd63d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org11f3253">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a5f257">2. Matrix operations</a>
|
||||
<li><a href="#org1b8dc75">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org8378f93">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgc8bfc17">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org549e312">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgdcb2b36">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgff98d3a">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org487cd41">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org894038b">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgc695c0b">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgc0cf01a">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga50b173">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org39514c5">2.5.1. C interface</a></li>
|
||||
<li><a href="#org003ce8a">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3bc5981">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgfcfe6fb">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39b2159" class="outline-2">
|
||||
<h2 id="org39b2159">-</h2>
|
||||
<div class="outline-text-2" id="text-org39b2159">
|
||||
<div id="outline-container-org86a56cf" class="outline-2">
|
||||
<h2 id="org86a56cf">-</h2>
|
||||
<div class="outline-text-2" id="text-org86a56cf">
|
||||
<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-org4d3a0c5" class="outline-2">
|
||||
<h2 id="org4d3a0c5"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org99b83b4" class="outline-2">
|
||||
<h2 id="org99b83b4"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org83e88c7" class="outline-3">
|
||||
<h3 id="org83e88c7"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgd5e117f" class="outline-3">
|
||||
<h3 id="orgd5e117f"><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-org2573d18" class="outline-3">
|
||||
<h3 id="org2573d18"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org576f6ff" class="outline-3">
|
||||
<h3 id="org576f6ff"><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-org485359b" class="outline-3">
|
||||
<h3 id="org485359b"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgdbbf3a6" class="outline-3">
|
||||
<h3 id="orgdbbf3a6"><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-orge3cc059" class="outline-3">
|
||||
<h3 id="orge3cc059"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org2ba3707" class="outline-3">
|
||||
<h3 id="org2ba3707"><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-orgc7161cb" class="outline-4">
|
||||
<h4 id="orgc7161cb"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org9ba6e6d" class="outline-4">
|
||||
<h4 id="org9ba6e6d"><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-org311770b" class="outline-4">
|
||||
<h4 id="org311770b"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org35e9b97" class="outline-4">
|
||||
<h4 id="org35e9b97"><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-org3e927a6" class="outline-4">
|
||||
<h4 id="org3e927a6"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org97ea321" class="outline-4">
|
||||
<h4 id="org97ea321"><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-org868e4f4" class="outline-4">
|
||||
<h4 id="org868e4f4"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgffc3b78" class="outline-4">
|
||||
<h4 id="orgffc3b78"><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-org8999644" class="outline-4">
|
||||
<h4 id="org8999644"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga9b696e" class="outline-4">
|
||||
<h4 id="orga9b696e"><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-org661cd3c" class="outline-4">
|
||||
<h4 id="org661cd3c"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgaa0d9b3" class="outline-4">
|
||||
<h4 id="orgaa0d9b3"><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-orgf98dbc3" class="outline-3">
|
||||
<h3 id="orgf98dbc3"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orge921388" class="outline-3">
|
||||
<h3 id="orge921388"><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-org2d5c903" class="outline-3">
|
||||
<h3 id="org2d5c903"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org47f2e1b" class="outline-3">
|
||||
<h3 id="org47f2e1b"><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-orgddf1b6e" class="outline-4">
|
||||
<h4 id="orgddf1b6e"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orga17639f" class="outline-4">
|
||||
<h4 id="orga17639f"><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-org74f1805" class="outline-4">
|
||||
<h4 id="org74f1805"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org0e08828" class="outline-4">
|
||||
<h4 id="org0e08828"><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-org7ad2baa" class="outline-4">
|
||||
<h4 id="org7ad2baa"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgbe4632f" class="outline-4">
|
||||
<h4 id="orgbe4632f"><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-org20cd63d" class="outline-3">
|
||||
<h3 id="org20cd63d"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org11f3253" class="outline-3">
|
||||
<h3 id="org11f3253"><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-org4a5f257" class="outline-2">
|
||||
<h2 id="org4a5f257"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org1b8dc75" class="outline-2">
|
||||
<h2 id="org1b8dc75"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8378f93" class="outline-3">
|
||||
<h3 id="org8378f93"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org487cd41" class="outline-3">
|
||||
<h3 id="org487cd41"><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="org03ed8f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2af718a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8bfc17" class="outline-3">
|
||||
<h3 id="orgc8bfc17"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org894038b" class="outline-3">
|
||||
<h3 id="org894038b"><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="org76876c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0a404d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org549e312" class="outline-3">
|
||||
<h3 id="org549e312"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgc695c0b" class="outline-3">
|
||||
<h3 id="orgc695c0b"><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="orgd67f605" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga013995" 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-orgdcb2b36" class="outline-3">
|
||||
<h3 id="orgdcb2b36"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgc0cf01a" class="outline-3">
|
||||
<h3 id="orgc0cf01a"><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="org17eaae7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4666b63" 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-orgff98d3a" class="outline-3">
|
||||
<h3 id="orgff98d3a"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orga50b173" class="outline-3">
|
||||
<h3 id="orga50b173"><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="org5e781ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org982878c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39514c5" class="outline-4">
|
||||
<h4 id="org39514c5"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org003ce8a" class="outline-4">
|
||||
<h4 id="org003ce8a"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bc5981" class="outline-3">
|
||||
<h3 id="org3bc5981"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgfcfe6fb" class="outline-3">
|
||||
<h3 id="orgfcfe6fb"><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: 2022-08-31 Wed 14:47</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#org0690618">1. Context handling</a>
|
||||
<li><a href="#org8014413">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgc33d712">1.1. Data structure</a></li>
|
||||
<li><a href="#org2fb3726">1.2. Creation</a></li>
|
||||
<li><a href="#org070296d">1.3. Locking</a></li>
|
||||
<li><a href="#org36bd8cb">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6394442">1.5. Destroy</a></li>
|
||||
<li><a href="#orgb125c6f">1.1. Data structure</a></li>
|
||||
<li><a href="#orge47e03a">1.2. Creation</a></li>
|
||||
<li><a href="#orgd95daeb">1.3. Locking</a></li>
|
||||
<li><a href="#org037cbf1">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org51d94f3">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0690618" class="outline-2">
|
||||
<h2 id="org0690618"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org8014413" class="outline-2">
|
||||
<h2 id="org8014413"><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="org06106ed"><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="org801af0b"><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-orgc33d712" class="outline-3">
|
||||
<h3 id="orgc33d712"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb125c6f" class="outline-3">
|
||||
<h3 id="orgb125c6f"><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="#org2fb3726"><code>qmckl_context_create</code></a> <a href="#org6394442"><code>qmckl_context_destroy</code></a> and <a href="#org36bd8cb"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orge47e03a"><code>qmckl_context_create</code></a> <a href="#org51d94f3"><code>qmckl_context_destroy</code></a> and <a href="#org037cbf1"><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-org2fb3726" class="outline-3">
|
||||
<h3 id="org2fb3726"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orge47e03a" class="outline-3">
|
||||
<h3 id="orge47e03a"><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-org070296d" class="outline-3">
|
||||
<h3 id="org070296d"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgd95daeb" class="outline-3">
|
||||
<h3 id="orgd95daeb"><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-org36bd8cb" class="outline-3">
|
||||
<h3 id="org36bd8cb"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org037cbf1" class="outline-3">
|
||||
<h3 id="org037cbf1"><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-org6394442" class="outline-3">
|
||||
<h3 id="org6394442"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org51d94f3" class="outline-3">
|
||||
<h3 id="org51d94f3"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#org186eacb">1. Context</a>
|
||||
<li><a href="#org182621e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge8d4765">1.1. Data structure</a></li>
|
||||
<li><a href="#org547b707">1.2. Access functions</a></li>
|
||||
<li><a href="#org4d96902">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org46a2512">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org16a564e">1.5. Test</a></li>
|
||||
<li><a href="#orgc55d5c8">1.1. Data structure</a></li>
|
||||
<li><a href="#org78b5d07">1.2. Access functions</a></li>
|
||||
<li><a href="#org3023dc2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc23e8b3">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org5ec33ba">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc1cd53f">2. Computation</a>
|
||||
<li><a href="#org10222b3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org36c1110">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgdb80dd1">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgd46ac9a">2.1.1. Get</a></li>
|
||||
<li><a href="#org87d332d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7834daa">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org5d8d628">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org213429b">2.1.5. Test</a></li>
|
||||
<li><a href="#orgb0757a1">2.1.1. Get</a></li>
|
||||
<li><a href="#org0b1d2dc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org70facff">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgef037ed">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org6431b4a">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge78c0f6">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org8843f75">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org0f611bb">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc9f15ce">2.2.2. Provide</a></li>
|
||||
<li><a href="#org760596c">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org25a2d23">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org3d35991">2.2.1. Get</a></li>
|
||||
<li><a href="#org9eda24a">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga4e5c77">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org30d7a97">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-org186eacb" class="outline-2">
|
||||
<h2 id="org186eacb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org182621e" class="outline-2">
|
||||
<h2 id="org182621e"><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-orge8d4765" class="outline-3">
|
||||
<h3 id="orge8d4765"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc55d5c8" class="outline-3">
|
||||
<h3 id="orgc55d5c8"><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-org547b707" class="outline-3">
|
||||
<h3 id="org547b707"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org78b5d07" class="outline-3">
|
||||
<h3 id="org78b5d07"><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-org4d96902" class="outline-3">
|
||||
<h3 id="org4d96902"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3023dc2" class="outline-3">
|
||||
<h3 id="org3023dc2"><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-org46a2512" class="outline-3">
|
||||
<h3 id="org46a2512"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgc23e8b3" class="outline-3">
|
||||
<h3 id="orgc23e8b3"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org16a564e" class="outline-3">
|
||||
<h3 id="org16a564e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org5ec33ba" class="outline-3">
|
||||
<h3 id="org5ec33ba"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc1cd53f" class="outline-2">
|
||||
<h2 id="orgc1cd53f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org10222b3" class="outline-2">
|
||||
<h2 id="org10222b3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org36c1110" class="outline-3">
|
||||
<h3 id="org36c1110"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgdb80dd1" class="outline-3">
|
||||
<h3 id="orgdb80dd1"><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-orgd46ac9a" class="outline-4">
|
||||
<h4 id="orgd46ac9a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb0757a1" class="outline-4">
|
||||
<h4 id="orgb0757a1"><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-org87d332d" class="outline-4">
|
||||
<h4 id="org87d332d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org0b1d2dc" class="outline-4">
|
||||
<h4 id="org0b1d2dc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7834daa" class="outline-4">
|
||||
<h4 id="org7834daa"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org70facff" class="outline-4">
|
||||
<h4 id="org70facff"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgf5ce20a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbeaf88" 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-org5d8d628" class="outline-4">
|
||||
<h4 id="org5d8d628"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgef037ed" class="outline-4">
|
||||
<h4 id="orgef037ed"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org7220b4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org95b1296" 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-org213429b" class="outline-4">
|
||||
<h4 id="org213429b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org6431b4a" class="outline-4">
|
||||
<h4 id="org6431b4a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge78c0f6" class="outline-3">
|
||||
<h3 id="orge78c0f6"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org8843f75" class="outline-3">
|
||||
<h3 id="org8843f75"><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-org0f611bb" class="outline-4">
|
||||
<h4 id="org0f611bb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3d35991" class="outline-4">
|
||||
<h4 id="org3d35991"><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-orgc9f15ce" class="outline-4">
|
||||
<h4 id="orgc9f15ce"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9eda24a" class="outline-4">
|
||||
<h4 id="org9eda24a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org760596c" class="outline-4">
|
||||
<h4 id="org760596c"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga4e5c77" class="outline-4">
|
||||
<h4 id="orga4e5c77"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org48d6c36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org40e609f" 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-org25a2d23" class="outline-4">
|
||||
<h4 id="org25a2d23"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org30d7a97" class="outline-4">
|
||||
<h4 id="org30d7a97"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgb659b40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ac55df" 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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#orgc0e083d">1. Squared distance</a>
|
||||
<li><a href="#org110dc75">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2146bc4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgf8b4e7e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org792113a">1.1.1. Performance</a></li>
|
||||
<li><a href="#org571e33b">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d648df">2. Distance</a>
|
||||
<li><a href="#org0c19195">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2cbc3f">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org49de340">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgea5157c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org06b7391">2.1.2. C header</a></li>
|
||||
<li><a href="#orgea9f593">2.1.3. Source</a></li>
|
||||
<li><a href="#orgada68e6">2.1.4. Performance</a></li>
|
||||
<li><a href="#org0cd2af0">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org08a625a">2.1.2. C header</a></li>
|
||||
<li><a href="#org9a45eb8">2.1.3. Source</a></li>
|
||||
<li><a href="#orgae587d1">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb39b790">3. Rescaled Distance</a>
|
||||
<li><a href="#orgb04966c">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5d446c2">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org7a78181">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgedc5cd0">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf85db13">3.1.2. C header</a></li>
|
||||
<li><a href="#org6acbcd2">3.1.3. Source</a></li>
|
||||
<li><a href="#org50e18f1">3.1.4. Performance</a></li>
|
||||
<li><a href="#org8455deb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org93405fb">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdf18df2">3.1.3. Source</a></li>
|
||||
<li><a href="#orge8d33db">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org807b8c0">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgbe46dd7">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org767778b">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org91766dc">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0e083d" class="outline-2">
|
||||
<h2 id="orgc0e083d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org110dc75" class="outline-2">
|
||||
<h2 id="org110dc75"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2146bc4" class="outline-3">
|
||||
<h3 id="org2146bc4"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgf8b4e7e" class="outline-3">
|
||||
<h3 id="orgf8b4e7e"><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="org4ce941b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc711766" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org792113a" class="outline-4">
|
||||
<h4 id="org792113a"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org571e33b" class="outline-4">
|
||||
<h4 id="org571e33b"><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-org1d648df" class="outline-2">
|
||||
<h2 id="org1d648df"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org0c19195" class="outline-2">
|
||||
<h2 id="org0c19195"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf2cbc3f" class="outline-3">
|
||||
<h3 id="orgf2cbc3f"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org49de340" class="outline-3">
|
||||
<h3 id="org49de340"><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="org1b12538" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8485194" 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-orgea5157c" class="outline-4">
|
||||
<h4 id="orgea5157c"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0cd2af0" class="outline-4">
|
||||
<h4 id="org0cd2af0"><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-org06b7391" class="outline-4">
|
||||
<h4 id="org06b7391"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org08a625a" class="outline-4">
|
||||
<h4 id="org08a625a"><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-orgea9f593" class="outline-4">
|
||||
<h4 id="orgea9f593"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9a45eb8" class="outline-4">
|
||||
<h4 id="org9a45eb8"><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-orgada68e6" class="outline-4">
|
||||
<h4 id="orgada68e6"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgae587d1" class="outline-4">
|
||||
<h4 id="orgae587d1"><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-orgb39b790" class="outline-2">
|
||||
<h2 id="orgb39b790"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgb04966c" class="outline-2">
|
||||
<h2 id="orgb04966c"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org5d446c2" class="outline-3">
|
||||
<h3 id="org5d446c2"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org7a78181" class="outline-3">
|
||||
<h3 id="org7a78181"><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="org7fe0d09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd1e233f" 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-orgedc5cd0" class="outline-4">
|
||||
<h4 id="orgedc5cd0"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8455deb" class="outline-4">
|
||||
<h4 id="org8455deb"><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-orgf85db13" class="outline-4">
|
||||
<h4 id="orgf85db13"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org93405fb" class="outline-4">
|
||||
<h4 id="org93405fb"><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-org6acbcd2" class="outline-4">
|
||||
<h4 id="org6acbcd2"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgdf18df2" class="outline-4">
|
||||
<h4 id="orgdf18df2"><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-org50e18f1" class="outline-4">
|
||||
<h4 id="org50e18f1"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge8d33db" class="outline-4">
|
||||
<h4 id="orge8d33db"><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-org807b8c0" class="outline-2">
|
||||
<h2 id="org807b8c0"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgbe46dd7" class="outline-2">
|
||||
<h2 id="orgbe46dd7"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org767778b" class="outline-3">
|
||||
<h3 id="org767778b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org91766dc" class="outline-3">
|
||||
<h3 id="org91766dc"><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="org2ef69a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86c43ef" 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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
1294
qmckl_electron.html
1294
qmckl_electron.html
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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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>
|
||||
@ -311,24 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org145a45f">-</a></li>
|
||||
<li><a href="#org78b39f5">1. Decoding errors</a></li>
|
||||
<li><a href="#org7287a15">2. Data structure in context</a></li>
|
||||
<li><a href="#org582cfd6">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org8045b97">4. Get the error</a></li>
|
||||
<li><a href="#org8eb5a43">5. Failing</a></li>
|
||||
<li><a href="#org146007b">6. Last error</a>
|
||||
<li><a href="#org098d96e">-</a></li>
|
||||
<li><a href="#org398a1b0">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc1f01f1">2. Data structure in context</a></li>
|
||||
<li><a href="#org541b6b3">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9b06154">4. Get the error</a></li>
|
||||
<li><a href="#org9dc09c8">5. Failing</a></li>
|
||||
<li><a href="#orgcfbe298">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org2d3d54f">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org4803ca7">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd308824">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org8a594e9">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org145a45f" class="outline-2">
|
||||
<h2 id="org145a45f">-</h2>
|
||||
<div class="outline-text-2" id="text-org145a45f">
|
||||
<div id="outline-container-org098d96e" class="outline-2">
|
||||
<h2 id="org098d96e">-</h2>
|
||||
<div class="outline-text-2" id="text-org098d96e">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -339,7 +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="org01e987e"><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="orgf2bfd20"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -356,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgfd21f84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb2e9e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -564,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78b39f5" class="outline-2">
|
||||
<h2 id="org78b39f5"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org398a1b0" class="outline-2">
|
||||
<h2 id="org398a1b0"><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
|
||||
@ -583,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7287a15" class="outline-2">
|
||||
<h2 id="org7287a15"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgc1f01f1" class="outline-2">
|
||||
<h2 id="orgc1f01f1"><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
|
||||
@ -607,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org582cfd6" class="outline-2">
|
||||
<h2 id="org582cfd6"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org541b6b3" class="outline-2">
|
||||
<h2 id="org541b6b3"><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>.
|
||||
@ -627,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8045b97" class="outline-2">
|
||||
<h2 id="org8045b97"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org9b06154" class="outline-2">
|
||||
<h2 id="org9b06154"><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
|
||||
@ -647,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8eb5a43" class="outline-2">
|
||||
<h2 id="org8eb5a43"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org9dc09c8" class="outline-2">
|
||||
<h2 id="org9dc09c8"><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
|
||||
@ -685,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org146007b" class="outline-2">
|
||||
<h2 id="org146007b"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgcfbe298" class="outline-2">
|
||||
<h2 id="orgcfbe298"><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>.
|
||||
@ -698,14 +703,46 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2d3d54f" class="outline-3">
|
||||
<h3 id="org2d3d54f"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org4803ca7" class="outline-3">
|
||||
<h3 id="org4803ca7"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd308824" class="outline-2">
|
||||
<h2 id="orgd308824"><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
|
||||
not <code>QMCKL_SUCCESS</code>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
<span style="color: #0000ff;">qmckl_check</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>);
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
It should be used as:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">rc = qmckl_check(context,
|
||||
qmckl_...(context, ...)
|
||||
);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a594e9" class="outline-3">
|
||||
<h3 id="org8a594e9"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#orgd30a306">1. Python</a>
|
||||
<li><a href="#orgdc00dc4">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org96f1cab">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org432afe4">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51d3b2f">2. Fortran</a>
|
||||
<li><a href="#org18ff165">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org647bb3b">2.1. Checking errors</a></li>
|
||||
<li><a href="#org669e7cf">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org9ec4c0f">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgbccb3a5">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd30a306" class="outline-2">
|
||||
<h2 id="orgd30a306"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgdc00dc4" class="outline-2">
|
||||
<h2 id="orgdc00dc4"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org96f1cab" class="outline-3">
|
||||
<h3 id="org96f1cab"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org432afe4" class="outline-3">
|
||||
<h3 id="org432afe4"><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-org51d3b2f" class="outline-2">
|
||||
<h2 id="org51d3b2f"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org18ff165" class="outline-2">
|
||||
<h2 id="org18ff165"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org647bb3b" class="outline-3">
|
||||
<h3 id="org647bb3b"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org9ec4c0f" class="outline-3">
|
||||
<h3 id="org9ec4c0f"><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="org53433a1"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgd3572df"><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-org669e7cf" class="outline-3">
|
||||
<h3 id="org669e7cf"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgbccb3a5" class="outline-3">
|
||||
<h3 id="orgbccb3a5"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
1705
qmckl_jastrow.html
1705
qmckl_jastrow.html
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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org14de13c">1. Context</a>
|
||||
<li><a href="#org5fe2796">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8094731">1.1. Data structure</a></li>
|
||||
<li><a href="#org94389fe">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfb72810">2. Computation</a>
|
||||
<li><a href="#org592d22c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0f0cf2c">2.1. Kinetic energy</a>
|
||||
<li><a href="#orge3d397f">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc50522">2.1.1. Get</a></li>
|
||||
<li><a href="#org16981ac">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1ebe093">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgb322f84">2.1.4. Test</a></li>
|
||||
<li><a href="#orgfb11a30">2.1.1. Get</a></li>
|
||||
<li><a href="#org95dfe0a">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6321621">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org573320b">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org98db49e">2.2. Potential energy</a>
|
||||
<li><a href="#org9f6e23b">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb569c70">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc968f8a">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdfd24e1">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org4b211be">2.2.4. Test</a></li>
|
||||
<li><a href="#orgb453b99">2.2.1. Get</a></li>
|
||||
<li><a href="#org1a1ae98">2.2.2. Provide</a></li>
|
||||
<li><a href="#org29e2ba5">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge1824e2">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74d864f">2.3. Local energy</a>
|
||||
<li><a href="#org997a3d2">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org3be1349">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfa590c0">2.3.2. Provide</a></li>
|
||||
<li><a href="#org69a2a27">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgaa1feaf">2.3.4. Test</a></li>
|
||||
<li><a href="#orgc6cf99b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdb1348b">2.3.2. Provide</a></li>
|
||||
<li><a href="#org89eed17">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgea1ae27">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org967f814">2.4. Drift vector</a>
|
||||
<li><a href="#org6324e5f">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org5a81f10">2.4.1. Get</a></li>
|
||||
<li><a href="#orgaa49e3b">2.4.2. Provide</a></li>
|
||||
<li><a href="#org2252d2a">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org66ff396">2.4.4. Test</a></li>
|
||||
<li><a href="#org5cccea1">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb806e78">2.4.2. Provide</a></li>
|
||||
<li><a href="#org37d5b98">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbea09c0">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14de13c" class="outline-2">
|
||||
<h2 id="org14de13c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5fe2796" class="outline-2">
|
||||
<h2 id="org5fe2796"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8094731" class="outline-3">
|
||||
<h3 id="org8094731"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org94389fe" class="outline-3">
|
||||
<h3 id="org94389fe"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb72810" class="outline-2">
|
||||
<h2 id="orgfb72810"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org592d22c" class="outline-2">
|
||||
<h2 id="org592d22c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0f0cf2c" class="outline-3">
|
||||
<h3 id="org0f0cf2c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orge3d397f" class="outline-3">
|
||||
<h3 id="orge3d397f"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc50522" class="outline-4">
|
||||
<h4 id="orgbc50522"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfb11a30" class="outline-4">
|
||||
<h4 id="orgfb11a30"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16981ac" class="outline-4">
|
||||
<h4 id="org16981ac"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org95dfe0a" class="outline-4">
|
||||
<h4 id="org95dfe0a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ebe093" class="outline-4">
|
||||
<h4 id="org1ebe093"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org6321621" class="outline-4">
|
||||
<h4 id="org6321621"><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="org9527205" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1a1a6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb322f84" class="outline-4">
|
||||
<h4 id="orgb322f84"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org573320b" class="outline-4">
|
||||
<h4 id="org573320b"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org98db49e" class="outline-3">
|
||||
<h3 id="org98db49e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org9f6e23b" class="outline-3">
|
||||
<h3 id="org9f6e23b"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb569c70" class="outline-4">
|
||||
<h4 id="orgb569c70"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb453b99" class="outline-4">
|
||||
<h4 id="orgb453b99"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc968f8a" class="outline-4">
|
||||
<h4 id="orgc968f8a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1a1ae98" class="outline-4">
|
||||
<h4 id="org1a1ae98"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfd24e1" class="outline-4">
|
||||
<h4 id="orgdfd24e1"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org29e2ba5" class="outline-4">
|
||||
<h4 id="org29e2ba5"><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="orgd676451" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org96ef5fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -948,12 +948,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b211be" class="outline-4">
|
||||
<h4 id="org4b211be"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orge1824e2" class="outline-4">
|
||||
<h4 id="orge1824e2"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org74d864f" class="outline-3">
|
||||
<h3 id="org74d864f"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org997a3d2" class="outline-3">
|
||||
<h3 id="org997a3d2"><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.
|
||||
@ -967,8 +967,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3be1349" class="outline-4">
|
||||
<h4 id="org3be1349"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc6cf99b" class="outline-4">
|
||||
<h4 id="orgc6cf99b"><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>);
|
||||
@ -977,14 +977,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa590c0" class="outline-4">
|
||||
<h4 id="orgfa590c0"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdb1348b" class="outline-4">
|
||||
<h4 id="orgdb1348b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69a2a27" class="outline-4">
|
||||
<h4 id="org69a2a27"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org89eed17" class="outline-4">
|
||||
<h4 id="org89eed17"><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="orgb491978" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22014bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1080,12 +1080,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa1feaf" class="outline-4">
|
||||
<h4 id="orgaa1feaf"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgea1ae27" class="outline-4">
|
||||
<h4 id="orgea1ae27"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org967f814" class="outline-3">
|
||||
<h3 id="org967f814"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org6324e5f" class="outline-3">
|
||||
<h3 id="org6324e5f"><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
|
||||
@ -1099,8 +1099,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a81f10" class="outline-4">
|
||||
<h4 id="org5a81f10"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5cccea1" class="outline-4">
|
||||
<h4 id="org5cccea1"><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>);
|
||||
@ -1109,14 +1109,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa49e3b" class="outline-4">
|
||||
<h4 id="orgaa49e3b"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb806e78" class="outline-4">
|
||||
<h4 id="orgb806e78"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2252d2a" class="outline-4">
|
||||
<h4 id="org2252d2a"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org37d5b98" class="outline-4">
|
||||
<h4 id="org37d5b98"><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="org52f51ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf2084a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1337,15 +1337,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66ff396" class="outline-4">
|
||||
<h4 id="org66ff396"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgbea09c0" class="outline-4">
|
||||
<h4 id="orgbea09c0"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#orgb7b196f">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org4229ef5">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org0476e48">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org86b79d4">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org750c6bf">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgacc3bb2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5b0a664">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org5f96a58">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7b196f" class="outline-2">
|
||||
<h2 id="orgb7b196f"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org750c6bf" class="outline-2">
|
||||
<h2 id="org750c6bf"><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-org4229ef5" class="outline-2">
|
||||
<h2 id="org4229ef5"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgacc3bb2" class="outline-2">
|
||||
<h2 id="orgacc3bb2"><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-org0476e48" class="outline-2">
|
||||
<h2 id="org0476e48"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org5b0a664" class="outline-2">
|
||||
<h2 id="org5b0a664"><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-org86b79d4" class="outline-2">
|
||||
<h2 id="org86b79d4"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org5f96a58" class="outline-2">
|
||||
<h2 id="org5f96a58"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#orgf1caac4">1. Context</a>
|
||||
<li><a href="#orgab278d0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org729604e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc2829b6">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org5d378d5">1.3. Access functions</a>
|
||||
<li><a href="#org1402dcf">1.1. Data structure</a></li>
|
||||
<li><a href="#orga782d14">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org6cf8166">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org57f8d75">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org1a5c34d">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org846e6ec">1.4. Update</a>
|
||||
<li><a href="#org3586dd7">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org479c9f4">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org2397794">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69438d2">2. Computation</a>
|
||||
<li><a href="#org1a12306">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org75802d2">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org75ce7c8">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9e5be2">2.1.1. Get</a></li>
|
||||
<li><a href="#org0db4577">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd6bab1b">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgc7972c0">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org0d3f19e">2.1.1. Get</a></li>
|
||||
<li><a href="#org0dafe85">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb82aa22">2.1.3. Compute</a></li>
|
||||
<li><a href="#org2f76221">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org199c79d">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org864062e">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga641906">2.2.1. Get</a></li>
|
||||
<li><a href="#org54f51e6">2.2.2. Provide</a></li>
|
||||
<li><a href="#org08d9acf">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgda6996f">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgf759496">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ace02f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org93ee3b4">2.2.3. Compute</a></li>
|
||||
<li><a href="#org788b371">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org388b5d8">2.3. Test</a></li>
|
||||
<li><a href="#orgb4b8917">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1caac4" class="outline-2">
|
||||
<h2 id="orgf1caac4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgab278d0" class="outline-2">
|
||||
<h2 id="orgab278d0"><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-org729604e" class="outline-3">
|
||||
<h3 id="org729604e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1402dcf" class="outline-3">
|
||||
<h3 id="org1402dcf"><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-orgc2829b6" class="outline-3">
|
||||
<h3 id="orgc2829b6"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga782d14" class="outline-3">
|
||||
<h3 id="orga782d14"><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-org5d378d5" class="outline-3">
|
||||
<h3 id="org5d378d5"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org6cf8166" class="outline-3">
|
||||
<h3 id="org6cf8166"><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-org57f8d75" class="outline-4">
|
||||
<h4 id="org57f8d75"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org1a5c34d" class="outline-4">
|
||||
<h4 id="org1a5c34d"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org846e6ec" class="outline-3">
|
||||
<h3 id="org846e6ec"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org3586dd7" class="outline-3">
|
||||
<h3 id="org3586dd7"><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-org479c9f4" class="outline-4">
|
||||
<h4 id="org479c9f4"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org2397794" class="outline-4">
|
||||
<h4 id="org2397794"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69438d2" class="outline-2">
|
||||
<h2 id="org69438d2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1a12306" class="outline-2">
|
||||
<h2 id="org1a12306"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org75802d2" class="outline-3">
|
||||
<h3 id="org75802d2"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org75ce7c8" class="outline-3">
|
||||
<h3 id="org75ce7c8"><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-orgd9e5be2" class="outline-4">
|
||||
<h4 id="orgd9e5be2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0d3f19e" class="outline-4">
|
||||
<h4 id="org0d3f19e"><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-org0db4577" class="outline-4">
|
||||
<h4 id="org0db4577"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org0dafe85" class="outline-4">
|
||||
<h4 id="org0dafe85"><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-orgd6bab1b" class="outline-4">
|
||||
<h4 id="orgd6bab1b"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb82aa22" class="outline-4">
|
||||
<h4 id="orgb82aa22"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org4f14390" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf58eb1" 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-orgc7972c0" class="outline-4">
|
||||
<h4 id="orgc7972c0"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org2f76221" class="outline-4">
|
||||
<h4 id="org2f76221"><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-org199c79d" class="outline-3">
|
||||
<h3 id="org199c79d"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org864062e" class="outline-3">
|
||||
<h3 id="org864062e"><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-orga641906" class="outline-4">
|
||||
<h4 id="orga641906"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf759496" class="outline-4">
|
||||
<h4 id="orgf759496"><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-org54f51e6" class="outline-4">
|
||||
<h4 id="org54f51e6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9ace02f" class="outline-4">
|
||||
<h4 id="org9ace02f"><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-org08d9acf" class="outline-4">
|
||||
<h4 id="org08d9acf"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org93ee3b4" class="outline-4">
|
||||
<h4 id="org93ee3b4"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org088ef46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58852b6" 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-orgda6996f" class="outline-4">
|
||||
<h4 id="orgda6996f"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org788b371" class="outline-4">
|
||||
<h4 id="org788b371"><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-org388b5d8" class="outline-3">
|
||||
<h3 id="org388b5d8"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-orgb4b8917" class="outline-3">
|
||||
<h3 id="orgb4b8917"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:47 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8be6190">1. Context</a>
|
||||
<li><a href="#orgf5b591c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8f6c3a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd9dbcbe">1.2. Access functions</a></li>
|
||||
<li><a href="#org7c6f597">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3304598">1.4. Test</a></li>
|
||||
<li><a href="#orgc8e9798">1.1. Data structure</a></li>
|
||||
<li><a href="#org87f1331">1.2. Access functions</a></li>
|
||||
<li><a href="#org637c2ef">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6fb5ef3">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b4e073">2. Computation</a>
|
||||
<li><a href="#orgf7c50f9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8cf2d57">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org4e5004d">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org248b386">2.1.1. Get</a></li>
|
||||
<li><a href="#orgde431ea">2.1.2. Compute</a></li>
|
||||
<li><a href="#org459317f">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf148540">2.1.1. Get</a></li>
|
||||
<li><a href="#org84bc132">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc59c936">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org976051b">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org33cbb55">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1f9ee0d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb65303b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb4ab1c5">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb30de7">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org221a954">2.3.1. Get</a></li>
|
||||
<li><a href="#org9939126">2.3.2. Compute</a></li>
|
||||
<li><a href="#org00adbec">2.3.3. Test</a></li>
|
||||
<li><a href="#org9353a32">2.2.1. Get</a></li>
|
||||
<li><a href="#orgef8976b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3db4e76">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8be6190" class="outline-2">
|
||||
<h2 id="org8be6190"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf5b591c" class="outline-2">
|
||||
<h2 id="orgf5b591c"><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:
|
||||
@ -423,12 +416,6 @@ The following data stored in the context:
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">Nuclear coordinates, date if modified</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>rescale_factor_kappa</code></td>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">The distance scaling factor</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
@ -459,18 +446,6 @@ Computed data:
|
||||
<td class="org-left">Date when Nucleus-nucleus distances were computed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>nn_distance_rescaled</code></td>
|
||||
<td class="org-left">qmckl<sub>matrix</sub></td>
|
||||
<td class="org-left">Nucleus-nucleus rescaled distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>nn_distance_rescaled_date</code></td>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">Date when Nucleus-nucleus rescaled distances were computed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>repulsion</code></td>
|
||||
<td class="org-left">double</td>
|
||||
@ -486,22 +461,19 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8f6c3a" class="outline-3">
|
||||
<h3 id="orgb8f6c3a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc8e9798" class="outline-3">
|
||||
<h3 id="orgc8e9798"><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> {
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">repulsion_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nn_distance_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nn_distance_rescaled_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">coord_date</span>;
|
||||
<span style="color: #228b22;">qmckl_vector</span> <span style="color: #a0522d;">charge</span>;
|
||||
<span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">coord</span>;
|
||||
<span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">nn_distance</span>;
|
||||
<span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">nn_distance_rescaled</span>;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">repulsion</span>;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa</span>;
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
||||
} <span style="color: #228b22;">qmckl_nucleus_struct</span>;
|
||||
@ -536,7 +508,6 @@ this mechanism.
|
||||
ctx->nucleus.uninitialized = (1 << 3) - 1;
|
||||
|
||||
/* <span style="color: #b22222;">Default values </span>*/
|
||||
ctx->nucleus.rescale_factor_kappa = 1.0;
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -545,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9dbcbe" class="outline-3">
|
||||
<h3 id="orgd9dbcbe"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org87f1331" class="outline-3">
|
||||
<h3 id="org87f1331"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -560,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c6f597" class="outline-3">
|
||||
<h3 id="org7c6f597"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org637c2ef" class="outline-3">
|
||||
<h3 id="org637c2ef"><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
|
||||
@ -604,27 +575,15 @@ Sets the nuclear charges of all the atoms.
|
||||
Sets the nuclear coordinates of all the atoms. The coordinates
|
||||
are be given in atomic units.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
<span style="color: #0000ff;">qmckl_set_nucleus_rescale_factor</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">kappa</span>);
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
Sets the rescale parameter for the nuclear distances.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3304598" class="outline-3">
|
||||
<h3 id="org3304598"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6fb5ef3" class="outline-3">
|
||||
<h3 id="org6fb5ef3"><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;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span> = &(chbrclf_nucl_coord[0][0]);
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_rescale_factor_kappa</span> = 2.0;
|
||||
|
||||
/* <span style="color: #b22222;">--- </span>*/
|
||||
|
||||
@ -638,38 +597,25 @@ rc = qmckl_get_nucleus_num (context, &n);
|
||||
|
||||
|
||||
rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
rc = qmckl_get_nucleus_num (context, &n);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #0000ff;">assert</span>(n == chbrclf_nucl_num);
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k</span>;
|
||||
rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">assert</span>(k == 1.0);
|
||||
|
||||
|
||||
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">assert</span>(k == nucl_rescale_factor_kappa);
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_coord2</span>[3*chbrclf_nucl_num];
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord2, 3*chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, &(nucl_coord[0]), 3*chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'N'</span>, nucl_coord2, 3*chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">k</span>=0 ; k<3 ; ++k) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<chbrclf_nucl_num ; ++i) {
|
||||
assert( nucl_coord[chbrclf_nucl_num*k+i] == nucl_coord2[3*i+k] );
|
||||
@ -677,7 +623,7 @@ rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'N'</span>,
|
||||
}
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord2, 3*chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*chbrclf_nucl_num ; ++i) {
|
||||
assert( nucl_coord[i] == nucl_coord2[i] );
|
||||
}
|
||||
@ -688,10 +634,10 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<chbrclf_nucl_num ; ++i) {
|
||||
assert( nucl_charge[i] == nucl_charge2[i] );
|
||||
}
|
||||
@ -702,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b4e073" class="outline-2">
|
||||
<h2 id="org4b4e073"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf7c50f9" class="outline-2">
|
||||
<h2 id="orgf7c50f9"><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
|
||||
@ -716,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cf2d57" class="outline-3">
|
||||
<h3 id="org8cf2d57"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org4e5004d" class="outline-3">
|
||||
<h3 id="org4e5004d"><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-org248b386" class="outline-4">
|
||||
<h4 id="org248b386"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf148540" class="outline-4">
|
||||
<h4 id="orgf148540"><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>
|
||||
@ -733,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde431ea" class="outline-4">
|
||||
<h4 id="orgde431ea"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org84bc132" class="outline-4">
|
||||
<h4 id="org84bc132"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org311c88e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc1012b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org459317f" class="outline-4">
|
||||
<h4 id="org459317f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc59c936" class="outline-4">
|
||||
<h4 id="orgc59c936"><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>*/
|
||||
@ -834,129 +780,9 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org976051b" class="outline-3">
|
||||
<h3 id="org976051b"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org33cbb55" class="outline-3">
|
||||
<h3 id="org33cbb55"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org1f9ee0d" class="outline-4">
|
||||
<h4 id="org1f9ee0d"><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_nn_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb65303b" class="outline-4">
|
||||
<h4 id="orgb65303b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge2eda35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">nucl<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of nuclei</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">coord[3][nucl<sub>num</sub>]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Nuclear coordinates (au)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">nn<sub>distance</sub><sub>rescaled</sub>[nucl<sub>num</sub>][nucl<sub>num</sub>]</td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Nucleus-nucleus rescaled distances (au)</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_nn_distance_rescaled_f</span><span style="color: #000000; background-color: #ffffff;">(context, nucl_num, rescale_factor_kappa, coord, nn_distance_rescaled)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<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_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(nucl_num,3)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> nn_distance_rescaled(nucl_num,nucl_num)</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (nucl_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
info = qmckl_distance_rescaled(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, nucl_num, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
coord, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
coord, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
nn_distance_rescaled, nucl_num, rescale_factor_kappa)
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_nn_distance_rescaled_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4ab1c5" class="outline-4">
|
||||
<h4 id="orgb4ab1c5"><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>*/
|
||||
/* <span style="color: #b22222;">TODO </span>*/
|
||||
|
||||
//<span style="color: #b22222;">assert(qmckl_nucleus_provided(context));</span>
|
||||
//
|
||||
//<span style="color: #b22222;">double distance[nucl_num*nucl_num];</span>
|
||||
//<span style="color: #b22222;">rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);</span>
|
||||
//<span style="color: #b22222;">assert(distance[0] == 0.);</span>
|
||||
//<span style="color: #b22222;">assert(distance[1] == distance[nucl_num]);</span>
|
||||
//<span style="color: #b22222;">assert(fabs(distance[1]-2.070304721365169) < 1.e-12);</span>
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb30de7" class="outline-3">
|
||||
<h3 id="orgeb30de7"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
V_{NN} = \sum_{A=1}^{N-1} \sum_{B>A}^N \frac{Q_A Q_B}{R_{AB}}
|
||||
@ -964,9 +790,9 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org221a954" class="outline-4">
|
||||
<h4 id="org221a954"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div id="outline-container-org9353a32" class="outline-4">
|
||||
<h4 id="org9353a32"><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>);
|
||||
</pre>
|
||||
@ -974,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9939126" class="outline-4">
|
||||
<h4 id="org9939126"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org109d264" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<div id="outline-container-orgef8976b" class="outline-4">
|
||||
<h4 id="orgef8976b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org87d5d5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1067,9 +893,9 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00adbec" class="outline-4">
|
||||
<h4 id="org00adbec"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div id="outline-container-org3db4e76" class="outline-4">
|
||||
<h4 id="org3db4e76"><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>*/
|
||||
|
||||
@ -1088,7 +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: 2022-08-31 Wed 14:47</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#orgcc722da">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org79ca982">2. Precision</a></li>
|
||||
<li><a href="#org5b17d0d">3. Range</a></li>
|
||||
<li><a href="#org5c6aee8">4. Helper functions</a></li>
|
||||
<li><a href="#org295b2ef">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org9458309">2. Precision</a></li>
|
||||
<li><a href="#org562fc90">3. Range</a></li>
|
||||
<li><a href="#org06a35d1">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc722da" class="outline-2">
|
||||
<h2 id="orgcc722da"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org295b2ef" class="outline-2">
|
||||
<h2 id="org295b2ef"><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="orgc98662f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6787ac3" 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-org79ca982" class="outline-2">
|
||||
<h2 id="org79ca982"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org9458309" class="outline-2">
|
||||
<h2 id="org9458309"><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-org5b17d0d" class="outline-2">
|
||||
<h2 id="org5b17d0d"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org562fc90" class="outline-2">
|
||||
<h2 id="org562fc90"><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-org5c6aee8" class="outline-2">
|
||||
<h2 id="org5c6aee8"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org06a35d1" class="outline-2">
|
||||
<h2 id="org06a35d1"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#org1932eb2">1. Context</a>
|
||||
<li><a href="#orge72f016">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfe2b49">1.1. Data structure</a></li>
|
||||
<li><a href="#org216297f">1.2. Access functions</a>
|
||||
<li><a href="#org55967f5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcb5ee44">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org47210d0">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org2e8db1d">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgc000efa">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org712b9b3">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb3f14d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1e1587c">1.4. Test</a></li>
|
||||
<li><a href="#org30ce4e4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org00c99de">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1932eb2" class="outline-2">
|
||||
<h2 id="org1932eb2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge72f016" class="outline-2">
|
||||
<h2 id="orge72f016"><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-orgcfe2b49" class="outline-3">
|
||||
<h3 id="orgcfe2b49"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org55967f5" class="outline-3">
|
||||
<h3 id="org55967f5"><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-org216297f" class="outline-3">
|
||||
<h3 id="org216297f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgcb5ee44" class="outline-3">
|
||||
<h3 id="orgcb5ee44"><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-org47210d0" class="outline-4">
|
||||
<h4 id="org47210d0"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgc000efa" class="outline-4">
|
||||
<h4 id="orgc000efa"><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-org2e8db1d" class="outline-4">
|
||||
<h4 id="org2e8db1d"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org712b9b3" class="outline-4">
|
||||
<h4 id="org712b9b3"><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-orgcb3f14d" class="outline-3">
|
||||
<h3 id="orgcb3f14d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org30ce4e4" class="outline-3">
|
||||
<h3 id="org30ce4e4"><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-org1e1587c" class="outline-3">
|
||||
<h3 id="org1e1587c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org00c99de" class="outline-3">
|
||||
<h3 id="org00c99de"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#orgef6f956">1. Headers</a></li>
|
||||
<li><a href="#org9e5f67f">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgd8adcf7">1. Headers</a></li>
|
||||
<li><a href="#org68a9d4a">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgb477ca3">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orge1e3232">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1c77250">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc02fbdf">2.1.2. C header</a></li>
|
||||
<li><a href="#org878631d">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf76d533">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgdac1b5f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaad623d">2.1.2. C header</a></li>
|
||||
<li><a href="#org20ce1df">2.1.3. C source</a></li>
|
||||
<li><a href="#org8ea0973">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org217d2e1">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgf3a9e7d">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org4570b9c">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org7ae76a8">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org93f6197">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org95fc524">3.1.2. C header</a></li>
|
||||
<li><a href="#org4f9e5dc">3.1.3. C source</a></li>
|
||||
<li><a href="#org8989269">3.1.4. Performance</a></li>
|
||||
<li><a href="#org6440963">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbe2ab7a">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb7576a6">3.1.3. C source</a></li>
|
||||
<li><a href="#orgd773428">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org434fd88">4. Woodbury 3x3</a>
|
||||
<li><a href="#org5390326">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org9d4233b">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgb1a60f0">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org360727b">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org887017e">4.1.2. C header</a></li>
|
||||
<li><a href="#org1fa222b">4.1.3. C source</a></li>
|
||||
<li><a href="#org377bb6f">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org0cf5fae">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org801e68e">4.1.2. C header</a></li>
|
||||
<li><a href="#org3891f85">4.1.3. C source</a></li>
|
||||
<li><a href="#orgace5f91">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12255cb">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org55ea687">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org89c045f">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org2bae33e">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb22394f">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org6aba29a">5.1.2. C header</a></li>
|
||||
<li><a href="#orgbef9edc">5.1.3. C source</a></li>
|
||||
<li><a href="#org3a4dfe0">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orge79c017">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org11adad0">5.1.2. C header</a></li>
|
||||
<li><a href="#org6d277fa">5.1.3. C source</a></li>
|
||||
<li><a href="#org4fa4bdb">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org830b603">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org63fb9e8">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org81f3858">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org08084da">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd39aea4">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org709a171">6.1.2. C header</a></li>
|
||||
<li><a href="#org0bc37d7">6.1.3. C source</a></li>
|
||||
<li><a href="#org43b37cf">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org37ce433">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org61c9a65">6.1.2. C header</a></li>
|
||||
<li><a href="#orgd0f70fe">6.1.3. C source</a></li>
|
||||
<li><a href="#org217e4cc">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79c8b9e">7. Helper Functions</a>
|
||||
<li><a href="#org7a2e937">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgce3354c">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org7af58e7">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgda07659">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org8e4b543">7.1.2. C header</a></li>
|
||||
<li><a href="#org4c203bf">7.1.3. C source</a></li>
|
||||
<li><a href="#org7ce8618">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgd925eeb">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgea73ce4">7.1.2. C header</a></li>
|
||||
<li><a href="#org6da7e65">7.1.3. C source</a></li>
|
||||
<li><a href="#org6a9d7a8">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe9b580">8. End of files</a></li>
|
||||
<li><a href="#org9b8f406">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef6f956" class="outline-2">
|
||||
<h2 id="orgef6f956"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgd8adcf7" class="outline-2">
|
||||
<h2 id="orgd8adcf7"><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-org9e5f67f" class="outline-2">
|
||||
<h2 id="org9e5f67f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org68a9d4a" class="outline-2">
|
||||
<h2 id="org68a9d4a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb477ca3" class="outline-3">
|
||||
<h3 id="orgb477ca3"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orge1e3232" class="outline-3">
|
||||
<h3 id="orge1e3232"><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="orge1c6215" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf15f3b5" 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-org1c77250" class="outline-4">
|
||||
<h4 id="org1c77250"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdac1b5f" class="outline-4">
|
||||
<h4 id="orgdac1b5f"><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-orgc02fbdf" class="outline-4">
|
||||
<h4 id="orgc02fbdf"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgaad623d" class="outline-4">
|
||||
<h4 id="orgaad623d"><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-org878631d" class="outline-4">
|
||||
<h4 id="org878631d"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org20ce1df" class="outline-4">
|
||||
<h4 id="org20ce1df"><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-orgf76d533" class="outline-4">
|
||||
<h4 id="orgf76d533"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8ea0973" class="outline-4">
|
||||
<h4 id="org8ea0973"><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-org217d2e1" class="outline-2">
|
||||
<h2 id="org217d2e1"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgf3a9e7d" class="outline-2">
|
||||
<h2 id="orgf3a9e7d"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4570b9c" class="outline-3">
|
||||
<h3 id="org4570b9c"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org7ae76a8" class="outline-3">
|
||||
<h3 id="org7ae76a8"><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="orgb9d7b7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb0daae" 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-org93f6197" class="outline-4">
|
||||
<h4 id="org93f6197"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6440963" class="outline-4">
|
||||
<h4 id="org6440963"><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-org95fc524" class="outline-4">
|
||||
<h4 id="org95fc524"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbe2ab7a" class="outline-4">
|
||||
<h4 id="orgbe2ab7a"><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-org4f9e5dc" class="outline-4">
|
||||
<h4 id="org4f9e5dc"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb7576a6" class="outline-4">
|
||||
<h4 id="orgb7576a6"><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-org8989269" class="outline-4">
|
||||
<h4 id="org8989269"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd773428" class="outline-4">
|
||||
<h4 id="orgd773428"><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-org434fd88" class="outline-2">
|
||||
<h2 id="org434fd88"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org5390326" class="outline-2">
|
||||
<h2 id="org5390326"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9d4233b" class="outline-3">
|
||||
<h3 id="org9d4233b"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgb1a60f0" class="outline-3">
|
||||
<h3 id="orgb1a60f0"><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="org35fcc53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd713918" 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-org360727b" class="outline-4">
|
||||
<h4 id="org360727b"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0cf5fae" class="outline-4">
|
||||
<h4 id="org0cf5fae"><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-org887017e" class="outline-4">
|
||||
<h4 id="org887017e"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org801e68e" class="outline-4">
|
||||
<h4 id="org801e68e"><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-org1fa222b" class="outline-4">
|
||||
<h4 id="org1fa222b"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org3891f85" class="outline-4">
|
||||
<h4 id="org3891f85"><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-org377bb6f" class="outline-4">
|
||||
<h4 id="org377bb6f"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgace5f91" class="outline-4">
|
||||
<h4 id="orgace5f91"><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-org12255cb" class="outline-2">
|
||||
<h2 id="org12255cb"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org55ea687" class="outline-2">
|
||||
<h2 id="org55ea687"><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-org89c045f" class="outline-3">
|
||||
<h3 id="org89c045f"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org2bae33e" class="outline-3">
|
||||
<h3 id="org2bae33e"><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="orgb7aeacc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e52687" 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-orgb22394f" class="outline-4">
|
||||
<h4 id="orgb22394f"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge79c017" class="outline-4">
|
||||
<h4 id="orge79c017"><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-org6aba29a" class="outline-4">
|
||||
<h4 id="org6aba29a"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org11adad0" class="outline-4">
|
||||
<h4 id="org11adad0"><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-orgbef9edc" class="outline-4">
|
||||
<h4 id="orgbef9edc"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6d277fa" class="outline-4">
|
||||
<h4 id="org6d277fa"><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-org3a4dfe0" class="outline-4">
|
||||
<h4 id="org3a4dfe0"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org4fa4bdb" class="outline-4">
|
||||
<h4 id="org4fa4bdb"><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-org830b603" class="outline-2">
|
||||
<h2 id="org830b603"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org63fb9e8" class="outline-2">
|
||||
<h2 id="org63fb9e8"><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-org81f3858" class="outline-3">
|
||||
<h3 id="org81f3858"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org08084da" class="outline-3">
|
||||
<h3 id="org08084da"><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="org01a927a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc670c73" 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-orgd39aea4" class="outline-4">
|
||||
<h4 id="orgd39aea4"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org37ce433" class="outline-4">
|
||||
<h4 id="org37ce433"><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-org709a171" class="outline-4">
|
||||
<h4 id="org709a171"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org61c9a65" class="outline-4">
|
||||
<h4 id="org61c9a65"><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-org0bc37d7" class="outline-4">
|
||||
<h4 id="org0bc37d7"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd0f70fe" class="outline-4">
|
||||
<h4 id="orgd0f70fe"><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-org43b37cf" class="outline-4">
|
||||
<h4 id="org43b37cf"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org217e4cc" class="outline-4">
|
||||
<h4 id="org217e4cc"><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-org79c8b9e" class="outline-2">
|
||||
<h2 id="org79c8b9e"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org7a2e937" class="outline-2">
|
||||
<h2 id="org7a2e937"><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-orgce3354c" class="outline-3">
|
||||
<h3 id="orgce3354c"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org7af58e7" class="outline-3">
|
||||
<h3 id="org7af58e7"><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="org01be5c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa0d8b7" 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-orgda07659" class="outline-4">
|
||||
<h4 id="orgda07659"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd925eeb" class="outline-4">
|
||||
<h4 id="orgd925eeb"><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-org8e4b543" class="outline-4">
|
||||
<h4 id="org8e4b543"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgea73ce4" class="outline-4">
|
||||
<h4 id="orgea73ce4"><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-org4c203bf" class="outline-4">
|
||||
<h4 id="org4c203bf"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6da7e65" class="outline-4">
|
||||
<h4 id="org6da7e65"><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-org7ce8618" class="outline-4">
|
||||
<h4 id="org7ce8618"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6a9d7a8" class="outline-4">
|
||||
<h4 id="org6a9d7a8"><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-orgbe9b580" class="outline-2">
|
||||
<h2 id="orgbe9b580"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org9b8f406" class="outline-2">
|
||||
<h2 id="org9b8f406"><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: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:47 -->
|
||||
<!-- 2022-09-09 Fri 11:59 -->
|
||||
<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="#org01469e0">1. CHBrClF</a>
|
||||
<li><a href="#org6bd87c1">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org4899c81">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org2d593c6">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org06d6e3c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9bec25e">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgb935089">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga106d1a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf71bf83">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org93b7367">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b82df8">2. N2</a>
|
||||
<li><a href="#org79652a8">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org6aeca8f">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge237305">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org23af16d">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orga902ff0">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb5bfbf3">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org058ae0f">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01469e0" class="outline-2">
|
||||
<h2 id="org01469e0"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org6bd87c1" class="outline-2">
|
||||
<h2 id="org6bd87c1"><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-org4899c81" class="outline-3">
|
||||
<h3 id="org4899c81"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb935089" class="outline-3">
|
||||
<h3 id="orgb935089"><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-org2d593c6" class="outline-3">
|
||||
<h3 id="org2d593c6"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orga106d1a" class="outline-3">
|
||||
<h3 id="orga106d1a"><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-org06d6e3c" class="outline-3">
|
||||
<h3 id="org06d6e3c"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf71bf83" class="outline-3">
|
||||
<h3 id="orgf71bf83"><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-org9bec25e" class="outline-3">
|
||||
<h3 id="org9bec25e"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org93b7367" class="outline-3">
|
||||
<h3 id="org93b7367"><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-org2b82df8" class="outline-2">
|
||||
<h2 id="org2b82df8"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org79652a8" class="outline-2">
|
||||
<h2 id="org79652a8"><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-org6aeca8f" class="outline-3">
|
||||
<h3 id="org6aeca8f"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orga902ff0" class="outline-3">
|
||||
<h3 id="orga902ff0"><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-orge237305" class="outline-3">
|
||||
<h3 id="orge237305"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgb5bfbf3" class="outline-3">
|
||||
<h3 id="orgb5bfbf3"><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-org23af16d" class="outline-3">
|
||||
<h3 id="org23af16d"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org058ae0f" class="outline-3">
|
||||
<h3 id="org058ae0f"><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: 2022-08-31 Wed 14:47</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:59</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>
|
||||
<!-- 2022-08-31 Wed 14:46 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#org97a0030">1. Local functions</a>
|
||||
<li><a href="#org2ac82d2">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb2b65c">1.1. Open file</a></li>
|
||||
<li><a href="#orgbf05ea7">1.2. Electron</a></li>
|
||||
<li><a href="#org369771d">1.3. Nucleus</a>
|
||||
<li><a href="#org730038d">1.1. Open file</a></li>
|
||||
<li><a href="#org012afb3">1.2. Electron</a></li>
|
||||
<li><a href="#org9d3e6fd">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org96c6b35">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org70af914">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org85a7e5d">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org8e18d41">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org960b339">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4af4f5e">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org137c902">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org372a8bd">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org44cde9a">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga268e7d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org481d3d4">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org4e42b6e">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgad188be">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgbab07eb">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org0b0ab01">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org90b2e47">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgfa86dba">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org68facd5">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb1d071e">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org3a25f57">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org7d1573c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org28ad8fa">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org08e98c9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd5d0c6f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgcb14382">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgeebe52c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org056b452">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf2f4cdb">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org900a4b1">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org0f0add7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org052b266">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9ae6da5">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb5f60b7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org79fe2ad">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgdc13dab">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga02c66a">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org35724ab">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org3f41a35">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org6372278">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org6ad67c0">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgb1209d7">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgeb03697">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21a88eb">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org108521e">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf62a06a">2. Read everything</a></li>
|
||||
<li><a href="#orgd4f3c4c">3. Test</a>
|
||||
<li><a href="#orge9c1716">2. Read everything</a></li>
|
||||
<li><a href="#org10e7061">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org3eb87f2">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org247db63">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgd5eb4ad">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga6bbd4e">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org6cbef0f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org399f1f8">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org25d83e9">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge5653fd">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-org97a0030" class="outline-2">
|
||||
<h2 id="org97a0030"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org2ac82d2" class="outline-2">
|
||||
<h2 id="org2ac82d2"><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-orgcb2b65c" class="outline-3">
|
||||
<h3 id="orgcb2b65c"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org730038d" class="outline-3">
|
||||
<h3 id="org730038d"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf05ea7" class="outline-3">
|
||||
<h3 id="orgbf05ea7"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org012afb3" class="outline-3">
|
||||
<h3 id="org012afb3"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org369771d" class="outline-3">
|
||||
<h3 id="org369771d"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org9d3e6fd" class="outline-3">
|
||||
<h3 id="org9d3e6fd"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96c6b35" class="outline-4">
|
||||
<h4 id="org96c6b35"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org8e18d41" class="outline-4">
|
||||
<h4 id="org8e18d41"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70af914" class="outline-4">
|
||||
<h4 id="org70af914"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org960b339" class="outline-4">
|
||||
<h4 id="org960b339"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85a7e5d" class="outline-4">
|
||||
<h4 id="org85a7e5d"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org4af4f5e" class="outline-4">
|
||||
<h4 id="org4af4f5e"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org137c902" class="outline-3">
|
||||
<h3 id="org137c902"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org372a8bd" class="outline-3">
|
||||
<h3 id="org372a8bd"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44cde9a" class="outline-4">
|
||||
<h4 id="org44cde9a"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org08e98c9" class="outline-4">
|
||||
<h4 id="org08e98c9"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga268e7d" class="outline-4">
|
||||
<h4 id="orga268e7d"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgd5d0c6f" class="outline-4">
|
||||
<h4 id="orgd5d0c6f"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org481d3d4" class="outline-4">
|
||||
<h4 id="org481d3d4"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgcb14382" class="outline-4">
|
||||
<h4 id="orgcb14382"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e42b6e" class="outline-4">
|
||||
<h4 id="org4e42b6e"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgeebe52c" class="outline-4">
|
||||
<h4 id="orgeebe52c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad188be" class="outline-4">
|
||||
<h4 id="orgad188be"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org056b452" class="outline-4">
|
||||
<h4 id="org056b452"><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">{
|
||||
@ -832,8 +832,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbab07eb" class="outline-4">
|
||||
<h4 id="orgbab07eb"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgf2f4cdb" class="outline-4">
|
||||
<h4 id="orgf2f4cdb"><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">{
|
||||
@ -918,8 +918,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b0ab01" class="outline-4">
|
||||
<h4 id="org0b0ab01"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org900a4b1" class="outline-4">
|
||||
<h4 id="org900a4b1"><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">{
|
||||
@ -964,8 +964,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90b2e47" class="outline-4">
|
||||
<h4 id="org90b2e47"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org0f0add7" class="outline-4">
|
||||
<h4 id="org0f0add7"><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">{
|
||||
@ -1049,8 +1049,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa86dba" class="outline-4">
|
||||
<h4 id="orgfa86dba"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org052b266" class="outline-4">
|
||||
<h4 id="org052b266"><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">{
|
||||
@ -1130,8 +1130,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68facd5" class="outline-4">
|
||||
<h4 id="org68facd5"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org9ae6da5" class="outline-4">
|
||||
<h4 id="org9ae6da5"><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">{
|
||||
@ -1176,8 +1176,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1d071e" class="outline-4">
|
||||
<h4 id="orgb1d071e"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgb5f60b7" class="outline-4">
|
||||
<h4 id="orgb5f60b7"><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">{
|
||||
@ -1222,8 +1222,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a25f57" class="outline-4">
|
||||
<h4 id="org3a25f57"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org79fe2ad" class="outline-4">
|
||||
<h4 id="org79fe2ad"><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">{
|
||||
@ -1268,8 +1268,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d1573c" class="outline-4">
|
||||
<h4 id="org7d1573c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgdc13dab" class="outline-4">
|
||||
<h4 id="orgdc13dab"><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">{
|
||||
@ -1314,8 +1314,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28ad8fa" class="outline-4">
|
||||
<h4 id="org28ad8fa"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orga02c66a" class="outline-4">
|
||||
<h4 id="orga02c66a"><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">{
|
||||
@ -1370,8 +1370,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org35724ab" class="outline-3">
|
||||
<h3 id="org35724ab"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org3f41a35" class="outline-3">
|
||||
<h3 id="org3f41a35"><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.
|
||||
@ -1397,8 +1397,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6372278" class="outline-4">
|
||||
<h4 id="org6372278"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgb1209d7" class="outline-4">
|
||||
<h4 id="orgb1209d7"><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;
|
||||
@ -1421,8 +1421,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ad67c0" class="outline-4">
|
||||
<h4 id="org6ad67c0"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgeb03697" class="outline-4">
|
||||
<h4 id="orgeb03697"><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">{
|
||||
@ -1471,12 +1471,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21a88eb" class="outline-3">
|
||||
<h3 id="org21a88eb"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org108521e" class="outline-3">
|
||||
<h3 id="org108521e"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf62a06a" class="outline-2">
|
||||
<h2 id="orgf62a06a"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orge9c1716" class="outline-2">
|
||||
<h2 id="orge9c1716"><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>
|
||||
@ -1514,37 +1514,25 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
rc = qmckl_trexio_read_electron_X(context, file);
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
trexio_close(file);
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read"</span>,
|
||||
<span style="color: #8b2252;">"Error reading electron"</span>);
|
||||
<span style="color: #a020f0;">return</span> rc;
|
||||
}
|
||||
|
||||
rc = qmckl_trexio_read_nucleus_X(context, file);
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
trexio_close(file);
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read"</span>,
|
||||
<span style="color: #8b2252;">"Error reading nucleus"</span>);
|
||||
<span style="color: #a020f0;">return</span> rc;
|
||||
}
|
||||
|
||||
rc = qmckl_trexio_read_ao_X(context, file);
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
trexio_close(file);
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read"</span>,
|
||||
<span style="color: #8b2252;">"Error reading AOs"</span>);
|
||||
<span style="color: #a020f0;">return</span> rc;
|
||||
}
|
||||
|
||||
rc = qmckl_trexio_read_mo_X(context, file);
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
trexio_close(file);
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"qmckl_trexio_read"</span>,
|
||||
<span style="color: #8b2252;">"Error reading MOs"</span>);
|
||||
<span style="color: #a020f0;">return</span> rc;
|
||||
}
|
||||
|
||||
trexio_close(file);
|
||||
@ -1563,51 +1551,43 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4f3c4c" class="outline-2">
|
||||
<h2 id="orgd4f3c4c"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org10e7061" class="outline-2">
|
||||
<h2 id="org10e7061"><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
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">fname</span>[256];
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">message</span>[256];
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">filename</span>[256];
|
||||
|
||||
<span style="color: #483d8b;">#if</span><span style="color: #483d8b;">n</span><span style="color: #483d8b;">def</span> QMCKL_TEST_DIR
|
||||
<span style="color: #483d8b;">#error</span> <span style="color: #8b2252;">"QMCKL_TEST_DIR is not defined"</span>
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
|
||||
<span style="color: #0000ff;">strncpy</span>(fname, QMCKL_TEST_DIR,255);
|
||||
<span style="color: #0000ff;">strncat</span>(fname, <span style="color: #8b2252;">"/chbrclf"</span>, 255);
|
||||
printf(<span style="color: #8b2252;">"Test file: %s\n"</span>, fname);
|
||||
<span style="color: #0000ff;">strncpy</span>(filename, QMCKL_TEST_DIR,255);
|
||||
<span style="color: #0000ff;">strncat</span>(filename, <span style="color: #8b2252;">"/chbrclf"</span>, 255);
|
||||
printf(<span style="color: #8b2252;">"Test file: %s\n"</span>, filename);
|
||||
|
||||
rc = qmckl_trexio_read(context, fname, 255);
|
||||
rc = qmckl_trexio_read(context, filename, 255);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
printf(<span style="color: #8b2252;">"%s\n"</span>, qmckl_string_of_error(rc));
|
||||
qmckl_get_error(context, &rc, fname, message);
|
||||
printf(<span style="color: #8b2252;">"%s\n"</span>, fname);
|
||||
printf(<span style="color: #8b2252;">"%s\n"</span>, message);
|
||||
}
|
||||
|
||||
<span style="color: #0000ff;">assert</span> ( rc == QMCKL_SUCCESS );
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eb87f2" class="outline-4">
|
||||
<h4 id="org3eb87f2"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org6cbef0f" class="outline-4">
|
||||
<h4 id="org6cbef0f"><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>);
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>, <span style="color: #a0522d;">dn_num</span>;
|
||||
rc = qmckl_get_electron_up_num(context, &up_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #0000ff;">assert</span> (up_num == chbrclf_elec_up_num);
|
||||
|
||||
rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #0000ff;">assert</span> (dn_num == chbrclf_elec_dn_num);
|
||||
|
||||
</pre>
|
||||
@ -1615,21 +1595,21 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org247db63" class="outline-4">
|
||||
<h4 id="org247db63"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org399f1f8" class="outline-4">
|
||||
<h4 id="org399f1f8"><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>);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>;
|
||||
rc = qmckl_get_nucleus_num(context, &nucl_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #0000ff;">assert</span> (nucl_num == chbrclf_nucl_num);
|
||||
|
||||
printf(<span style="color: #8b2252;">"Nuclear charges\n"</span>);
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">charge</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">nucl_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
||||
rc = qmckl_get_nucleus_charge(context, charge, nucl_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; i++) {
|
||||
assert (charge[i] == chbrclf_charge[i]);
|
||||
}
|
||||
@ -1639,7 +1619,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
printf(<span style="color: #8b2252;">"Nuclear coordinates\n"</span>);
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coord</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">nucl_num</span> * 3 * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
||||
rc = qmckl_get_nucleus_coord(context, <span style="color: #8b2252;">'T'</span>, coord, 3*nucl_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span>=0;
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">j</span>=0 ; j<3 ; ++j) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
||||
@ -1656,8 +1636,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5eb4ad" class="outline-4">
|
||||
<h4 id="orgd5eb4ad"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org25d83e9" class="outline-4">
|
||||
<h4 id="org25d83e9"><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>);
|
||||
@ -1680,7 +1660,7 @@ rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span> = (<span style="color: #228b22;">int64_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">nucl_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int64_t</span>));
|
||||
rc = qmckl_get_ao_basis_nucleus_index(context, nucleus_index, nucl_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; i++) {
|
||||
assert (nucleus_index[i] == chbrclf_basis_nucleus_index[i]);
|
||||
}
|
||||
@ -1689,7 +1669,7 @@ nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span> = (<span style="color: #228b22;">int64_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">nucl_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int64_t</span>));
|
||||
rc = qmckl_get_ao_basis_nucleus_shell_num(context, nucleus_shell_num, nucl_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; i++) {
|
||||
assert (nucleus_shell_num[i] == chbrclf_basis_nucleus_shell_num[i]);
|
||||
}
|
||||
@ -1698,7 +1678,7 @@ nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
<span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">shell_ang_mom</span> = (<span style="color: #228b22;">int32_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int32_t</span>));
|
||||
rc = qmckl_get_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; i++) {
|
||||
assert (shell_ang_mom[i] == chbrclf_basis_shell_ang_mom[i]);
|
||||
}
|
||||
@ -1707,7 +1687,7 @@ shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_num</span> = (<span style="color: #228b22;">int64_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int64_t</span>));
|
||||
rc = qmckl_get_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; i++) {
|
||||
assert (shell_prim_num[i] == chbrclf_basis_shell_prim_num[i]);
|
||||
}
|
||||
@ -1716,7 +1696,7 @@ shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_index</span> = (<span style="color: #228b22;">int64_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int64_t</span>));
|
||||
rc = qmckl_get_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; i++) {
|
||||
assert (shell_prim_index[i] == chbrclf_basis_shell_prim_index[i]);
|
||||
}
|
||||
@ -1725,7 +1705,7 @@ shell_prim_index = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">shell_factor</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
||||
rc = qmckl_get_ao_basis_shell_factor(context, shell_factor, shell_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; i++) {
|
||||
assert (fabs(shell_factor[i] - chbrclf_basis_shell_factor[i]) < 1.e-6);
|
||||
}
|
||||
@ -1734,7 +1714,7 @@ shell_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">exponent</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">prim_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
||||
rc = qmckl_get_ao_basis_exponent(context, exponent, prim_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<prim_num ; i++) {
|
||||
assert (fabs((exponent[i] - chbrclf_basis_exponent[i])/chbrclf_basis_exponent[i]) < 1.e-7);
|
||||
}
|
||||
@ -1743,7 +1723,7 @@ exponent = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">prim_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
||||
rc = qmckl_get_ao_basis_coefficient(context, coefficient, prim_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<prim_num ; i++) {
|
||||
assert (fabs((coefficient[i] - chbrclf_basis_coefficient[i])/chbrclf_basis_coefficient[i]) < 1.e-7);
|
||||
}
|
||||
@ -1752,7 +1732,7 @@ coefficient = <span style="color: #008b8b;">NULL</span>;
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">prim_factor</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">prim_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
||||
rc = qmckl_get_ao_basis_prim_factor(context, prim_factor, prim_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<prim_num ; i++) {
|
||||
assert (fabs((prim_factor[i] - chbrclf_basis_prim_factor[i])/chbrclf_basis_prim_factor[i]) < 1.e-7);
|
||||
}
|
||||
@ -1765,21 +1745,22 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6bbd4e" class="outline-4">
|
||||
<h4 id="orga6bbd4e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orge5653fd" class="outline-4">
|
||||
<h4 id="orge5653fd"><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>);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>;
|
||||
rc = qmckl_get_mo_basis_mo_num(context, &mo_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
|
||||
<span style="color: #0000ff;">assert</span> (mo_num == chbrclf_mo_num);
|
||||
|
||||
printf(<span style="color: #8b2252;">"MO coefs\n"</span>);
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">mo_coef</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">ao_num</span> * <span style="color: #0000ff;">mo_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
||||
rc = qmckl_get_mo_basis_coefficient(context, mo_coef, mo_num*ao_num);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<ao_num * mo_num ; i++) {
|
||||
printf(<span style="color: #8b2252;">"%d %e %e %e\n"</span>, i, mo_coef[i], chbrclf_mo_coef[i],
|
||||
( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i])) );
|
||||
@ -1796,7 +1777,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-31 Wed 14:46</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</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>
|
||||
<!-- 2022-08-31 Wed 14:47 -->
|
||||
<!-- 2022-09-09 Fri 11:58 -->
|
||||
<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="#org7a6d947">1. Verificarlo probes</a>
|
||||
<li><a href="#orgd091bc2">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org5c4c878">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3164f05">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org2e00a16">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org75ee2a6">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org90a4b71">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgecb2abd">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf0d9acf">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8a49aea">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org128ca2a">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc682a2b">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="#org0fe4b49">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org0c02b36">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a6d947" class="outline-2">
|
||||
<h2 id="org7a6d947"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgd091bc2" class="outline-2">
|
||||
<h2 id="orgd091bc2"><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-org5c4c878" class="outline-3">
|
||||
<h3 id="org5c4c878"><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-orgecb2abd" class="outline-3">
|
||||
<h3 id="orgecb2abd"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3164f05" class="outline-3">
|
||||
<h3 id="org3164f05"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgf0d9acf" class="outline-3">
|
||||
<h3 id="orgf0d9acf"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e00a16" class="outline-3">
|
||||
<h3 id="org2e00a16"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org8a49aea" class="outline-3">
|
||||
<h3 id="org8a49aea"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75ee2a6" class="outline-3">
|
||||
<h3 id="org75ee2a6"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org128ca2a" class="outline-3">
|
||||
<h3 id="org128ca2a"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90a4b71" class="outline-3">
|
||||
<h3 id="org90a4b71"><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-orgc682a2b" class="outline-3">
|
||||
<h3 id="orgc682a2b"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fe4b49" class="outline-2">
|
||||
<h2 id="org0fe4b49"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org0c02b36" class="outline-2">
|
||||
<h2 id="org0c02b36"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-31 Wed 14:47</p>
|
||||
<p class="date">Created: 2022-09-09 Fri 11:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user