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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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<!-- 2023-03-30 Thu 15:08 -->
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<!-- 2023-03-31 Fri 13:11 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-03-30 Thu 15:08</p>
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||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-03-30 Thu 15:08 -->
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<!-- 2023-03-31 Fri 13:11 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#orgbbc3cd6">1. Installing QMCkl</a>
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||||
<li><a href="#org3b059ff">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8da33e">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org6417544">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org4775a00">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org38cf840">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="#orgb75676a">2. Using QMCkl</a></li>
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||||
<li><a href="#orgadbac30">3. Developing in QMCkl</a>
|
||||
<li><a href="#orga110b04">2. Using QMCkl</a></li>
|
||||
<li><a href="#org98aed67">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org3f373fa">3.1. Literate programming</a></li>
|
||||
<li><a href="#org9c79202">3.2. Source code editing</a></li>
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||||
<li><a href="#org82a74b5">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org9b012e7">3.4. Coding rules</a></li>
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<li><a href="#orgeb4aa28">3.5. Design of the library</a></li>
|
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<li><a href="#orgdc5b057">3.6. Naming conventions</a></li>
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<li><a href="#org73d137e">3.7. Application programming interface</a></li>
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<li><a href="#org0925cb1">3.8. Global state</a></li>
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||||
<li><a href="#orgbbc71ef">3.9. Headers</a></li>
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||||
<li><a href="#org62d87d5">3.10. Low-level functions</a></li>
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||||
<li><a href="#orge784035">3.11. High-level functions</a></li>
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||||
<li><a href="#org90df2ae">3.12. Numerical precision</a></li>
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||||
<li><a href="#org5969de9">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgb609615">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgb6523bd">3.2. Source code editing</a></li>
|
||||
<li><a href="#org773a790">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org2e5373e">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgd0f5e76">3.5. Design of the library</a></li>
|
||||
<li><a href="#org45febb9">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgb65075c">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org7b634dd">3.8. Global state</a></li>
|
||||
<li><a href="#orgc432f3d">3.9. Headers</a></li>
|
||||
<li><a href="#org35d9131">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org7ddaeff">3.11. High-level functions</a></li>
|
||||
<li><a href="#org1211b4f">3.12. Numerical precision</a></li>
|
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<li><a href="#orgc387c2d">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-orgbbc3cd6" class="outline-2">
|
||||
<h2 id="orgbbc3cd6"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org3b059ff" class="outline-2">
|
||||
<h2 id="org3b059ff"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-orgc8da33e" class="outline-3">
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||||
<h3 id="orgc8da33e"><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-org4775a00" class="outline-3">
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||||
<h3 id="org4775a00"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org6417544" class="outline-3">
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||||
<h3 id="org6417544"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org38cf840" class="outline-3">
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||||
<h3 id="org38cf840"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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||||
<p>
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||||
To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-orgb75676a" class="outline-2">
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<h2 id="orgb75676a"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orga110b04" class="outline-2">
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<h2 id="orga110b04"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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||||
<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
<div id="outline-container-orgadbac30" class="outline-2">
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<h2 id="orgadbac30"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org98aed67" class="outline-2">
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||||
<h2 id="org98aed67"><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-org3f373fa" class="outline-3">
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<h3 id="org3f373fa"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgb609615" class="outline-3">
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||||
<h3 id="orgb609615"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div class="outline-text-3" id="text-3-1">
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||||
<p>
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In a traditional source code, most of the lines of source files of a program
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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-org9c79202" class="outline-3">
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<h3 id="org9c79202"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgb6523bd" class="outline-3">
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||||
<h3 id="orgb6523bd"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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||||
<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org82a74b5" class="outline-3">
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||||
<h3 id="org82a74b5"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org773a790" class="outline-3">
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<h3 id="org773a790"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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||||
<p>
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||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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||||
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<div id="outline-container-org9b012e7" class="outline-3">
|
||||
<h3 id="org9b012e7"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-org2e5373e" class="outline-3">
|
||||
<h3 id="org2e5373e"><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
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgeb4aa28" class="outline-3">
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||||
<h3 id="orgeb4aa28"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-orgd0f5e76" class="outline-3">
|
||||
<h3 id="orgd0f5e76"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgdc5b057" class="outline-3">
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||||
<h3 id="orgdc5b057"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org45febb9" class="outline-3">
|
||||
<h3 id="org45febb9"><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
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||||
@ -659,8 +659,8 @@ form is allowed.
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</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org73d137e" class="outline-3">
|
||||
<h3 id="org73d137e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgb65075c" class="outline-3">
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||||
<h3 id="orgb65075c"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
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||||
In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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||||
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<div id="outline-container-org0925cb1" class="outline-3">
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||||
<h3 id="org0925cb1"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org7b634dd" class="outline-3">
|
||||
<h3 id="org7b634dd"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orged2d3b3">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org7cede40">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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</div>
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||||
<div id="outline-container-orgbbc71ef" class="outline-3">
|
||||
<h3 id="orgbbc71ef"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgc432f3d" class="outline-3">
|
||||
<h3 id="orgc432f3d"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62d87d5" class="outline-3">
|
||||
<h3 id="org62d87d5"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org35d9131" class="outline-3">
|
||||
<h3 id="org35d9131"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#orged2d3b3"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org7cede40"><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-orge784035" class="outline-3">
|
||||
<h3 id="orge784035"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org7ddaeff" class="outline-3">
|
||||
<h3 id="org7ddaeff"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90df2ae" class="outline-3">
|
||||
<h3 id="org90df2ae"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org1211b4f" class="outline-3">
|
||||
<h3 id="org1211b4f"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -841,7 +841,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#orged2d3b3"><code>context</code></a> variable.
|
||||
specified in the <a href="#org7cede40"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5969de9" class="outline-3">
|
||||
<h3 id="org5969de9"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgc387c2d" class="outline-3">
|
||||
<h3 id="orgc387c2d"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7140371">1. Introduction</a></li>
|
||||
<li><a href="#org54d8120">2. Context</a>
|
||||
<li><a href="#org65ed79e">1. Introduction</a></li>
|
||||
<li><a href="#org74e5ec6">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc71b1f7">2.1. Constant data</a>
|
||||
<li><a href="#orgc46d297">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orga63b557">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org00ba63c">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9a7d4a6">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org84d6c82">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org7ff33a7">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgaa7ca9d">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb09fa2a">2.1.2. Access functions</a>
|
||||
<li><a href="#org72e7203">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org16fd831">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgddb5a07">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org7770b16">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1db8b0f">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f53db6">2.2. Computed data</a>
|
||||
<li><a href="#orgfaa795b">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgf250760">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org8fbdb61">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org45be5c3">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org4500417">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org63fa613">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org45a03c6">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0dc74ba">3. Radial part</a>
|
||||
<li><a href="#org38f21b3">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9c7719">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgc8a6a89">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org8a56d63">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org8adee17">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf465050">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org60850a3">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c44b63">4. Polynomial part</a>
|
||||
<li><a href="#org46c7663">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7064014">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgd1251c7">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org0cb4943">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgd0cb739">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0587909">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgda5fdba">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orge2f7f2a">5.1. Values only</a>
|
||||
<li><a href="#org0d34818">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org9ea048e">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org577560b">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org421894d">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgb25e2c1">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org21fb88a">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org3a7c9bd">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b6c850">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org11101c6">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org871b300">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org1013f8a">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgf55b628">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org1af4d3e">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgfc9ef25">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgc4b4f18">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7140371" class="outline-2">
|
||||
<h2 id="org7140371"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org65ed79e" class="outline-2">
|
||||
<h2 id="org65ed79e"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54d8120" class="outline-2">
|
||||
<h2 id="org54d8120"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org74e5ec6" class="outline-2">
|
||||
<h2 id="org74e5ec6"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc71b1f7" class="outline-3">
|
||||
<h3 id="orgc71b1f7"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgc46d297" class="outline-3">
|
||||
<h3 id="orgc46d297"><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="org6fceb01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1928a3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgcb05e5f"><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="orgdc5aec0"><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>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgbcc5c5b"><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="org86d1cbb"><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>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga63b557" class="outline-4">
|
||||
<h4 id="orga63b557"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org00ba63c" class="outline-4">
|
||||
<h4 id="org00ba63c"><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="#org54d8120">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org74e5ec6">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a7d4a6" class="outline-5">
|
||||
<h5 id="org9a7d4a6"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org7ff33a7" class="outline-5">
|
||||
<h5 id="org7ff33a7"><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
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84d6c82" class="outline-5">
|
||||
<h5 id="org84d6c82"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgaa7ca9d" class="outline-5">
|
||||
<h5 id="orgaa7ca9d"><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>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb09fa2a" class="outline-4">
|
||||
<h4 id="orgb09fa2a"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org72e7203" class="outline-4">
|
||||
<h4 id="org72e7203"><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="#org54d8120">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org74e5ec6">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16fd831" class="outline-5">
|
||||
<h5 id="org16fd831"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org7770b16" class="outline-5">
|
||||
<h5 id="org7770b16"><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>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddb5a07" class="outline-5">
|
||||
<h5 id="orgddb5a07"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org1db8b0f" class="outline-5">
|
||||
<h5 id="org1db8b0f"><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>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f53db6" class="outline-3">
|
||||
<h3 id="org9f53db6"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgfaa795b" class="outline-3">
|
||||
<h3 id="orgfaa795b"><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:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf250760" class="outline-4">
|
||||
<h4 id="orgf250760"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org4500417" class="outline-4">
|
||||
<h4 id="org4500417"><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
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fbdb61" class="outline-4">
|
||||
<h4 id="org8fbdb61"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org63fa613" class="outline-4">
|
||||
<h4 id="org63fa613"><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:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45be5c3" class="outline-4">
|
||||
<h4 id="org45be5c3"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org45a03c6" class="outline-4">
|
||||
<h4 id="org45a03c6"><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>
|
||||
@ -1555,7 +1555,7 @@ 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="#orgc8a6a89">3.2</a>.
|
||||
See section <a href="#orgf465050">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#orgc8a6a89">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org8a56d63">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org60850a3">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org8a56d63">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="#org0587909">5</a>.
|
||||
See section <a href="#orgda5fdba">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ 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="#org0587909">5</a>.
|
||||
the current coordinates. See section <a href="#orgda5fdba">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dc74ba" class="outline-2">
|
||||
<h2 id="org0dc74ba"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org38f21b3" class="outline-2">
|
||||
<h2 id="org38f21b3"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgb9c7719" class="outline-3">
|
||||
<h3 id="orgb9c7719"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org8adee17" class="outline-3">
|
||||
<h3 id="org8adee17"><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
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8a6a89" class="outline-3">
|
||||
<h3 id="orgc8a6a89"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgf465050" class="outline-3">
|
||||
<h3 id="orgf465050"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org3fd5ddc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9551a3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a56d63" class="outline-3">
|
||||
<h3 id="org8a56d63"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org60850a3" class="outline-3">
|
||||
<h3 id="org60850a3"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org3d5db6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2f27b29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c44b63" class="outline-2">
|
||||
<h2 id="org2c44b63"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org46c7663" class="outline-2">
|
||||
<h2 id="org46c7663"><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
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7064014" class="outline-3">
|
||||
<h3 id="org7064014"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org0cb4943" class="outline-3">
|
||||
<h3 id="org0cb4943"><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>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgbe46180" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d0a2ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1251c7" class="outline-3">
|
||||
<h3 id="orgd1251c7"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgd0cb739" class="outline-3">
|
||||
<h3 id="orgd0cb739"><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 \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org3f384e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgceed9ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3216,18 +3216,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0587909" class="outline-2">
|
||||
<h2 id="org0587909"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgda5fdba" class="outline-2">
|
||||
<h2 id="orgda5fdba"><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-orge2f7f2a" class="outline-3">
|
||||
<h3 id="orge2f7f2a"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org0d34818" class="outline-3">
|
||||
<h3 id="org0d34818"><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-org9ea048e" class="outline-4">
|
||||
<h4 id="org9ea048e"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgb25e2c1" class="outline-4">
|
||||
<h4 id="orgb25e2c1"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgb711a7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge43aef2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3463,10 +3463,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org577560b" class="outline-4">
|
||||
<h4 id="org577560b"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org21fb88a" class="outline-4">
|
||||
<h4 id="org21fb88a"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org6dad1f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe65f25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3624,8 +3624,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org421894d" class="outline-4">
|
||||
<h4 id="org421894d"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3a7c9bd" class="outline-4">
|
||||
<h4 id="org3a7c9bd"><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> (
|
||||
@ -3674,14 +3674,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b6c850" class="outline-3">
|
||||
<h3 id="org4b6c850"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org11101c6" class="outline-3">
|
||||
<h3 id="org11101c6"><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-org871b300" class="outline-4">
|
||||
<h4 id="org871b300"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org1af4d3e" class="outline-4">
|
||||
<h4 id="org1af4d3e"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgcaeebd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c0904b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3946,10 +3946,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1013f8a" class="outline-4">
|
||||
<h4 id="org1013f8a"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgfc9ef25" class="outline-4">
|
||||
<h4 id="orgfc9ef25"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org46a594d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7be79bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4108,8 +4108,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf55b628" class="outline-4">
|
||||
<h4 id="orgf55b628"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgc4b4f18" class="outline-4">
|
||||
<h4 id="orgc4b4f18"><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> (
|
||||
@ -4161,7 +4161,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
178
qmckl_blas.html
178
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,55 +346,55 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2a0711d">-</a></li>
|
||||
<li><a href="#orgee32b92">1. Data types</a>
|
||||
<li><a href="#org6b16fd1">-</a></li>
|
||||
<li><a href="#org7e66965">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org24cff95">1.1. Vector</a></li>
|
||||
<li><a href="#orgf765170">1.2. Matrix</a></li>
|
||||
<li><a href="#org14cd946">1.3. Tensor</a></li>
|
||||
<li><a href="#org4c82445">1.4. Reshaping</a>
|
||||
<li><a href="#org36ba547">1.1. Vector</a></li>
|
||||
<li><a href="#org4db1ae5">1.2. Matrix</a></li>
|
||||
<li><a href="#org57df54d">1.3. Tensor</a></li>
|
||||
<li><a href="#orge624254">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb1aa55">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org20090d1">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org87d375e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgc75dc4c">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8f2bb51">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org7d51f2a">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org5843aa2">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgda273c8">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge448e13">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org1335c8f">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org93063ca">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org3d1f56a">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56d3c93">1.5. Access macros</a></li>
|
||||
<li><a href="#org75ee011">1.6. Set all elements</a>
|
||||
<li><a href="#org8c0af53">1.5. Access macros</a></li>
|
||||
<li><a href="#org4110550">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org3823a15">1.6.1. Vector</a></li>
|
||||
<li><a href="#org0c9cecf">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org763dd8a">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org8292ef9">1.6.1. Vector</a></li>
|
||||
<li><a href="#org2d1e352">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgc257a13">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org416be3e">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9dfeb04">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgfd78a42">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org2547826">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org732974c">2. Matrix operations</a>
|
||||
<li><a href="#org331da43">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3bb81b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf2a473a">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org734aab5">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org7cf1aa7">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org0a210b8">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org91b7949">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgdd35528">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org4522d9b">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org294fb9d">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org13a86f1">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org931d375">2.5.1. C interface</a></li>
|
||||
<li><a href="#org5987592">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0b80b8">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org7ecb954">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a0711d" class="outline-2">
|
||||
<h2 id="org2a0711d">-</h2>
|
||||
<div class="outline-text-2" id="text-org2a0711d">
|
||||
<div id="outline-container-org6b16fd1" class="outline-2">
|
||||
<h2 id="org6b16fd1">-</h2>
|
||||
<div class="outline-text-2" id="text-org6b16fd1">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -408,12 +408,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee32b92" class="outline-2">
|
||||
<h2 id="orgee32b92"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org7e66965" class="outline-2">
|
||||
<h2 id="org7e66965"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org24cff95" class="outline-3">
|
||||
<h3 id="org24cff95"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org36ba547" class="outline-3">
|
||||
<h3 id="org36ba547"><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">
|
||||
|
||||
@ -467,8 +467,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf765170" class="outline-3">
|
||||
<h3 id="orgf765170"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org4db1ae5" class="outline-3">
|
||||
<h3 id="org4db1ae5"><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">
|
||||
|
||||
@ -528,8 +528,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14cd946" class="outline-3">
|
||||
<h3 id="org14cd946"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org57df54d" class="outline-3">
|
||||
<h3 id="org57df54d"><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">
|
||||
|
||||
@ -596,16 +596,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c82445" class="outline-3">
|
||||
<h3 id="org4c82445"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orge624254" class="outline-3">
|
||||
<h3 id="orge624254"><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-orgfb1aa55" class="outline-4">
|
||||
<h4 id="orgfb1aa55"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org5843aa2" class="outline-4">
|
||||
<h4 id="org5843aa2"><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>
|
||||
@ -621,8 +621,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20090d1" class="outline-4">
|
||||
<h4 id="org20090d1"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgda273c8" class="outline-4">
|
||||
<h4 id="orgda273c8"><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>
|
||||
@ -638,8 +638,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87d375e" class="outline-4">
|
||||
<h4 id="org87d375e"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orge448e13" class="outline-4">
|
||||
<h4 id="orge448e13"><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>
|
||||
@ -653,8 +653,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc75dc4c" class="outline-4">
|
||||
<h4 id="orgc75dc4c"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org1335c8f" class="outline-4">
|
||||
<h4 id="org1335c8f"><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>
|
||||
@ -670,8 +670,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f2bb51" class="outline-4">
|
||||
<h4 id="org8f2bb51"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org93063ca" class="outline-4">
|
||||
<h4 id="org93063ca"><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>
|
||||
@ -685,8 +685,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d51f2a" class="outline-4">
|
||||
<h4 id="org7d51f2a"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org3d1f56a" class="outline-4">
|
||||
<h4 id="org3d1f56a"><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>
|
||||
@ -703,8 +703,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56d3c93" class="outline-3">
|
||||
<h3 id="org56d3c93"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org8c0af53" class="outline-3">
|
||||
<h3 id="org8c0af53"><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
|
||||
@ -728,12 +728,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75ee011" class="outline-3">
|
||||
<h3 id="org75ee011"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org4110550" class="outline-3">
|
||||
<h3 id="org4110550"><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-org3823a15" class="outline-4">
|
||||
<h4 id="org3823a15"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org8292ef9" class="outline-4">
|
||||
<h4 id="org8292ef9"><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>
|
||||
@ -743,8 +743,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c9cecf" class="outline-4">
|
||||
<h4 id="org0c9cecf"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org2d1e352" class="outline-4">
|
||||
<h4 id="org2d1e352"><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>
|
||||
@ -754,8 +754,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org763dd8a" class="outline-4">
|
||||
<h4 id="org763dd8a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgc257a13" class="outline-4">
|
||||
<h4 id="orgc257a13"><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>
|
||||
@ -766,8 +766,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org416be3e" class="outline-3">
|
||||
<h3 id="org416be3e"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgfd78a42" class="outline-3">
|
||||
<h3 id="orgfd78a42"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -849,8 +849,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dfeb04" class="outline-3">
|
||||
<h3 id="org9dfeb04"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org2547826" class="outline-3">
|
||||
<h3 id="org2547826"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -874,12 +874,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org732974c" class="outline-2">
|
||||
<h2 id="org732974c"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org331da43" class="outline-2">
|
||||
<h2 id="org331da43"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf3bb81b" class="outline-3">
|
||||
<h3 id="orgf3bb81b"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org91b7949" class="outline-3">
|
||||
<h3 id="org91b7949"><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:
|
||||
@ -891,7 +891,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2e4dfb9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00c3f6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1050,8 +1050,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2a473a" class="outline-3">
|
||||
<h3 id="orgf2a473a"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgdd35528" class="outline-3">
|
||||
<h3 id="orgdd35528"><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>
|
||||
@ -1060,7 +1060,7 @@ 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="orgc45eacc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge29cfed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1246,8 +1246,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org734aab5" class="outline-3">
|
||||
<h3 id="org734aab5"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org4522d9b" class="outline-3">
|
||||
<h3 id="org4522d9b"><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:
|
||||
@ -1259,7 +1259,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org3535f05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e624a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,8 +1353,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cf1aa7" class="outline-3">
|
||||
<h3 id="org7cf1aa7"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org294fb9d" class="outline-3">
|
||||
<h3 id="org294fb9d"><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
|
||||
@ -1372,7 +1372,7 @@ 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="org6e7078d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4d321fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1568,8 +1568,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a210b8" class="outline-3">
|
||||
<h3 id="org0a210b8"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org13a86f1" class="outline-3">
|
||||
<h3 id="org13a86f1"><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>
|
||||
@ -1579,7 +1579,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org4efc88b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f59e3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1701,13 +1701,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org931d375" class="outline-4">
|
||||
<h4 id="org931d375"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org5987592" class="outline-4">
|
||||
<h4 id="org5987592"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0b80b8" class="outline-3">
|
||||
<h3 id="orgc0b80b8"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org7ecb954" class="outline-3">
|
||||
<h3 id="org7ecb954"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,7 +1770,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0633822">1. Context handling</a>
|
||||
<li><a href="#orgac95c8e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orga66ebd9">1.1. Data structure</a></li>
|
||||
<li><a href="#orgad5fe5e">1.2. Creation</a></li>
|
||||
<li><a href="#orgee59272">1.3. Locking</a></li>
|
||||
<li><a href="#org6233257">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orga8855ac">1.5. Destroy</a></li>
|
||||
<li><a href="#org03afa99">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfb16455">1.2. Creation</a></li>
|
||||
<li><a href="#org0198ef8">1.3. Locking</a></li>
|
||||
<li><a href="#org59225b3">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org679b0e7">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0633822" class="outline-2">
|
||||
<h2 id="org0633822"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgac95c8e" class="outline-2">
|
||||
<h2 id="orgac95c8e"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -351,7 +351,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgbdcdf19"><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="org41f3d15"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga66ebd9" class="outline-3">
|
||||
<h3 id="orga66ebd9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org03afa99" class="outline-3">
|
||||
<h3 id="org03afa99"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgad5fe5e"><code>qmckl_context_create</code></a> <a href="#orga8855ac"><code>qmckl_context_destroy</code></a> and <a href="#org6233257"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgfb16455"><code>qmckl_context_create</code></a> <a href="#org679b0e7"><code>qmckl_context_destroy</code></a> and <a href="#org59225b3"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad5fe5e" class="outline-3">
|
||||
<h3 id="orgad5fe5e"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgfb16455" class="outline-3">
|
||||
<h3 id="orgfb16455"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgee59272" class="outline-3">
|
||||
<h3 id="orgee59272"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org0198ef8" class="outline-3">
|
||||
<h3 id="org0198ef8"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6233257" class="outline-3">
|
||||
<h3 id="org6233257"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org59225b3" class="outline-3">
|
||||
<h3 id="org59225b3"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga8855ac" class="outline-3">
|
||||
<h3 id="orga8855ac"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org679b0e7" class="outline-3">
|
||||
<h3 id="org679b0e7"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9936894">1. Context</a>
|
||||
<li><a href="#org53e4a5d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4a85013">1.1. Data structure</a></li>
|
||||
<li><a href="#orga4a4a54">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb5d83fc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org48d12bf">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orge15a1d7">1.5. Test</a></li>
|
||||
<li><a href="#orgb2289ca">1.1. Data structure</a></li>
|
||||
<li><a href="#org144f384">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf948ebc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb320d29">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org653b309">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7cdaf28">2. Computation</a>
|
||||
<li><a href="#org3003c70">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb261aac">2.1. Determinant matrix</a>
|
||||
<li><a href="#org90b106e">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org72d00a8">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdf88cb4">2.1.2. Provide</a></li>
|
||||
<li><a href="#org488a383">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org06c5ec2">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8612a15">2.1.5. Test</a></li>
|
||||
<li><a href="#orga44ed8b">2.1.1. Get</a></li>
|
||||
<li><a href="#org3b600dc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org09928b5">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgea44f2f">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org648373a">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeea04d9">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org648b201">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgf169016">2.2.1. Get</a></li>
|
||||
<li><a href="#org2c57bd7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge66a4dd">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org822e586">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org6f23772">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf3cd540">2.2.2. Provide</a></li>
|
||||
<li><a href="#org61fd6c7">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org0468438">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9936894" class="outline-2">
|
||||
<h2 id="org9936894"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org53e4a5d" class="outline-2">
|
||||
<h2 id="org53e4a5d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a85013" class="outline-3">
|
||||
<h3 id="org4a85013"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb2289ca" class="outline-3">
|
||||
<h3 id="orgb2289ca"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4a4a54" class="outline-3">
|
||||
<h3 id="orga4a4a54"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org144f384" class="outline-3">
|
||||
<h3 id="org144f384"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5d83fc" class="outline-3">
|
||||
<h3 id="orgb5d83fc"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf948ebc" class="outline-3">
|
||||
<h3 id="orgf948ebc"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48d12bf" class="outline-3">
|
||||
<h3 id="org48d12bf"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgb320d29" class="outline-3">
|
||||
<h3 id="orgb320d29"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge15a1d7" class="outline-3">
|
||||
<h3 id="orge15a1d7"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org653b309" class="outline-3">
|
||||
<h3 id="org653b309"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7cdaf28" class="outline-2">
|
||||
<h2 id="org7cdaf28"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3003c70" class="outline-2">
|
||||
<h2 id="org3003c70"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb261aac" class="outline-3">
|
||||
<h3 id="orgb261aac"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org90b106e" class="outline-3">
|
||||
<h3 id="org90b106e"><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-org72d00a8" class="outline-4">
|
||||
<h4 id="org72d00a8"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga44ed8b" class="outline-4">
|
||||
<h4 id="orga44ed8b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf88cb4" class="outline-4">
|
||||
<h4 id="orgdf88cb4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org3b600dc" class="outline-4">
|
||||
<h4 id="org3b600dc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org488a383" class="outline-4">
|
||||
<h4 id="org488a383"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org09928b5" class="outline-4">
|
||||
<h4 id="org09928b5"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgcf4ca49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8889464" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06c5ec2" class="outline-4">
|
||||
<h4 id="org06c5ec2"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgea44f2f" class="outline-4">
|
||||
<h4 id="orgea44f2f"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orge4724ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6aed7be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8612a15" class="outline-4">
|
||||
<h4 id="org8612a15"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org648373a" class="outline-4">
|
||||
<h4 id="org648373a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeea04d9" class="outline-3">
|
||||
<h3 id="orgeea04d9"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org648b201" class="outline-3">
|
||||
<h3 id="org648b201"><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-orgf169016" class="outline-4">
|
||||
<h4 id="orgf169016"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6f23772" class="outline-4">
|
||||
<h4 id="org6f23772"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c57bd7" class="outline-4">
|
||||
<h4 id="org2c57bd7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf3cd540" class="outline-4">
|
||||
<h4 id="orgf3cd540"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge66a4dd" class="outline-4">
|
||||
<h4 id="orge66a4dd"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org61fd6c7" class="outline-4">
|
||||
<h4 id="org61fd6c7"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgb790f78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ee51d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org822e586" class="outline-4">
|
||||
<h4 id="org822e586"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org0468438" class="outline-4">
|
||||
<h4 id="org0468438"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgde4b597" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org163800d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9689fa4">1. Squared distance</a>
|
||||
<li><a href="#org4cd665f">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8f7b453">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org4d78ec9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org88e5881">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgebd4b5d">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88185d1">2. Distance</a>
|
||||
<li><a href="#orge675f4e">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2171dfa">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org2953b1c">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9c3dc5a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc9554b4">2.1.2. C header</a></li>
|
||||
<li><a href="#org06a3187">2.1.3. Source</a></li>
|
||||
<li><a href="#org8f89c74">2.1.4. Performance</a></li>
|
||||
<li><a href="#org069b172">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org45d5e0d">2.1.2. C header</a></li>
|
||||
<li><a href="#org5c7ade2">2.1.3. Source</a></li>
|
||||
<li><a href="#orgf6fb25b">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8c2763">3. Rescaled Distance</a>
|
||||
<li><a href="#orgbce6353">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgdbf9d8f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgde15151">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org723334e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0c245d9">3.1.2. C header</a></li>
|
||||
<li><a href="#orgac4c94d">3.1.3. Source</a></li>
|
||||
<li><a href="#org77c4aa7">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgab6f422">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org23ed774">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb3862d3">3.1.3. Source</a></li>
|
||||
<li><a href="#orgb660d6c">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24820c3">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org1894b61">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orge863602">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org3394791">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9689fa4" class="outline-2">
|
||||
<h2 id="org9689fa4"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org4cd665f" class="outline-2">
|
||||
<h2 id="org4cd665f"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8f7b453" class="outline-3">
|
||||
<h3 id="org8f7b453"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org4d78ec9" class="outline-3">
|
||||
<h3 id="org4d78ec9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orge2baf5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org303267d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88e5881" class="outline-4">
|
||||
<h4 id="org88e5881"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgebd4b5d" class="outline-4">
|
||||
<h4 id="orgebd4b5d"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org88185d1" class="outline-2">
|
||||
<h2 id="org88185d1"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orge675f4e" class="outline-2">
|
||||
<h2 id="orge675f4e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2171dfa" class="outline-3">
|
||||
<h3 id="org2171dfa"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org2953b1c" class="outline-3">
|
||||
<h3 id="org2953b1c"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org578da30" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org92286db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c3dc5a" class="outline-4">
|
||||
<h4 id="org9c3dc5a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org069b172" class="outline-4">
|
||||
<h4 id="org069b172"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9554b4" class="outline-4">
|
||||
<h4 id="orgc9554b4"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org45d5e0d" class="outline-4">
|
||||
<h4 id="org45d5e0d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06a3187" class="outline-4">
|
||||
<h4 id="org06a3187"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org5c7ade2" class="outline-4">
|
||||
<h4 id="org5c7ade2"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f89c74" class="outline-4">
|
||||
<h4 id="org8f89c74"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf6fb25b" class="outline-4">
|
||||
<h4 id="orgf6fb25b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8c2763" class="outline-2">
|
||||
<h2 id="orgc8c2763"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgbce6353" class="outline-2">
|
||||
<h2 id="orgbce6353"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdbf9d8f" class="outline-3">
|
||||
<h3 id="orgdbf9d8f"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgde15151" class="outline-3">
|
||||
<h3 id="orgde15151"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1049,7 +1049,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgba78f24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37eca43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org723334e" class="outline-4">
|
||||
<h4 id="org723334e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgab6f422" class="outline-4">
|
||||
<h4 id="orgab6f422"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c245d9" class="outline-4">
|
||||
<h4 id="org0c245d9"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org23ed774" class="outline-4">
|
||||
<h4 id="org23ed774"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac4c94d" class="outline-4">
|
||||
<h4 id="orgac4c94d"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb3862d3" class="outline-4">
|
||||
<h4 id="orgb3862d3"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77c4aa7" class="outline-4">
|
||||
<h4 id="org77c4aa7"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb660d6c" class="outline-4">
|
||||
<h4 id="orgb660d6c"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org24820c3" class="outline-2">
|
||||
<h2 id="org24820c3"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org1894b61" class="outline-2">
|
||||
<h2 id="org1894b61"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orge863602" class="outline-3">
|
||||
<h3 id="orge863602"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org3394791" class="outline-3">
|
||||
<h3 id="org3394791"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1451,7 +1451,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org80651e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d1c5f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1789,7 +1789,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7f52272">1. Context</a>
|
||||
<li><a href="#org0078936">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc268313">1.1. Data structure</a></li>
|
||||
<li><a href="#org082f8a1">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org017c12d">1.3. Access functions</a>
|
||||
<li><a href="#org9df704a">1.1. Data structure</a></li>
|
||||
<li><a href="#org3d6cff4">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc3f7a14">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1ae834c">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org04e6037">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org2f8c10e">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org4ef3566">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org1dee39b">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb1b90e9">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d489f9">1.4. Test</a></li>
|
||||
<li><a href="#org9e87ce5">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf4bf52">2. Computation</a>
|
||||
<li><a href="#orga7cd043">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org74cbbae">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org97c0814">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org841e890">2.1.1. Get</a></li>
|
||||
<li><a href="#org462af94">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2db9941">2.1.3. Test</a></li>
|
||||
<li><a href="#org3883333">2.1.1. Get</a></li>
|
||||
<li><a href="#org19737bf">2.1.2. Compute</a></li>
|
||||
<li><a href="#org60959be">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e57214">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgc272840">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org740dc1a">2.2.1. Get</a></li>
|
||||
<li><a href="#org975825c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga5c2b8a">2.2.3. Test</a></li>
|
||||
<li><a href="#org86fbe70">2.2.1. Get</a></li>
|
||||
<li><a href="#org2b183e7">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3053a09">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8327959">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org85dfbde">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8db96b5">2.3.1. Get</a></li>
|
||||
<li><a href="#org2edd4c1">2.3.2. Compute</a></li>
|
||||
<li><a href="#org223de19">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb2e0591">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcc18c1f">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb0a4380">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9939dd0">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org43f17c2">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org7f069cd">2.4.1. Get</a></li>
|
||||
<li><a href="#org675192a">2.4.2. Compute</a></li>
|
||||
<li><a href="#org86d5ae0">2.4.3. Test</a></li>
|
||||
<li><a href="#org5aedb5e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf986c09">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6973d61">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfceca5e">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgea3b529">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f52272" class="outline-2">
|
||||
<h2 id="org7f52272"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0078936" class="outline-2">
|
||||
<h2 id="org0078936"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc268313" class="outline-3">
|
||||
<h3 id="orgc268313"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9df704a" class="outline-3">
|
||||
<h3 id="org9df704a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org082f8a1" class="outline-3">
|
||||
<h3 id="org082f8a1"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3d6cff4" class="outline-3">
|
||||
<h3 id="org3d6cff4"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org017c12d" class="outline-3">
|
||||
<h3 id="org017c12d"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgc3f7a14" class="outline-3">
|
||||
<h3 id="orgc3f7a14"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ae834c" class="outline-4">
|
||||
<h4 id="org1ae834c"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org4ef3566" class="outline-4">
|
||||
<h4 id="org4ef3566"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04e6037" class="outline-4">
|
||||
<h4 id="org04e6037"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org1dee39b" class="outline-4">
|
||||
<h4 id="org1dee39b"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f8c10e" class="outline-4">
|
||||
<h4 id="org2f8c10e"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgb1b90e9" class="outline-4">
|
||||
<h4 id="orgb1b90e9"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d489f9" class="outline-3">
|
||||
<h3 id="org6d489f9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9e87ce5" class="outline-3">
|
||||
<h3 id="org9e87ce5"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf4bf52" class="outline-2">
|
||||
<h2 id="orgbf4bf52"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga7cd043" class="outline-2">
|
||||
<h2 id="orga7cd043"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74cbbae" class="outline-3">
|
||||
<h3 id="org74cbbae"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org97c0814" class="outline-3">
|
||||
<h3 id="org97c0814"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org841e890" class="outline-4">
|
||||
<h4 id="org841e890"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3883333" class="outline-4">
|
||||
<h4 id="org3883333"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org462af94" class="outline-4">
|
||||
<h4 id="org462af94"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org19737bf" class="outline-4">
|
||||
<h4 id="org19737bf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc009969" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org121e3e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2db9941" class="outline-4">
|
||||
<h4 id="org2db9941"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org60959be" class="outline-4">
|
||||
<h4 id="org60959be"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e57214" class="outline-3">
|
||||
<h3 id="org3e57214"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgc272840" class="outline-3">
|
||||
<h3 id="orgc272840"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org740dc1a" class="outline-4">
|
||||
<h4 id="org740dc1a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org86fbe70" class="outline-4">
|
||||
<h4 id="org86fbe70"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org975825c" class="outline-4">
|
||||
<h4 id="org975825c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2b183e7" class="outline-4">
|
||||
<h4 id="org2b183e7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb8891bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58fb9c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5c2b8a" class="outline-4">
|
||||
<h4 id="orga5c2b8a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org3053a09" class="outline-4">
|
||||
<h4 id="org3053a09"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8327959" class="outline-3">
|
||||
<h3 id="org8327959"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org85dfbde" class="outline-3">
|
||||
<h3 id="org85dfbde"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org8db96b5" class="outline-4">
|
||||
<h4 id="org8db96b5"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb2e0591" class="outline-4">
|
||||
<h4 id="orgb2e0591"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2edd4c1" class="outline-4">
|
||||
<h4 id="org2edd4c1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcc18c1f" class="outline-4">
|
||||
<h4 id="orgcc18c1f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org29cc2d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23ed3c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org223de19" class="outline-4">
|
||||
<h4 id="org223de19"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb0a4380" class="outline-4">
|
||||
<h4 id="orgb0a4380"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9939dd0" class="outline-3">
|
||||
<h3 id="org9939dd0"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org43f17c2" class="outline-3">
|
||||
<h3 id="org43f17c2"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f069cd" class="outline-4">
|
||||
<h4 id="org7f069cd"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5aedb5e" class="outline-4">
|
||||
<h4 id="org5aedb5e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org675192a" class="outline-4">
|
||||
<h4 id="org675192a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf986c09" class="outline-4">
|
||||
<h4 id="orgf986c09"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgfc0e8c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfbb1a37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86d5ae0" class="outline-4">
|
||||
<h4 id="org86d5ae0"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org6973d61" class="outline-4">
|
||||
<h4 id="org6973d61"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfceca5e" class="outline-3">
|
||||
<h3 id="orgfceca5e"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgea3b529" class="outline-3">
|
||||
<h3 id="orgea3b529"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2eace6c">-</a></li>
|
||||
<li><a href="#org84d4ea2">1. Decoding errors</a></li>
|
||||
<li><a href="#org3dc5733">2. Data structure in context</a></li>
|
||||
<li><a href="#org6c7b703">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgf4ac59c">4. Get the error</a></li>
|
||||
<li><a href="#org90f04e3">5. Failing</a></li>
|
||||
<li><a href="#orgc01e45d">6. Last error</a>
|
||||
<li><a href="#orgeaa2efc">-</a></li>
|
||||
<li><a href="#orgd314641">1. Decoding errors</a></li>
|
||||
<li><a href="#org87c877a">2. Data structure in context</a></li>
|
||||
<li><a href="#org39c5eb7">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgb7ca264">4. Get the error</a></li>
|
||||
<li><a href="#org1ddd909">5. Failing</a></li>
|
||||
<li><a href="#orgbd3fef0">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org6d102fb">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgcdaeb2f">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc87444a">7. Helper functions for debugging</a>
|
||||
<li><a href="#org4498572">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org5751756">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org78881dd">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2eace6c" class="outline-2">
|
||||
<h2 id="org2eace6c">-</h2>
|
||||
<div class="outline-text-2" id="text-org2eace6c">
|
||||
<div id="outline-container-orgeaa2efc" class="outline-2">
|
||||
<h2 id="orgeaa2efc">-</h2>
|
||||
<div class="outline-text-2" id="text-orgeaa2efc">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge6ce8d4"><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="org6f5020d"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org1706879" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5736b1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84d4ea2" class="outline-2">
|
||||
<h2 id="org84d4ea2"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgd314641" class="outline-2">
|
||||
<h2 id="orgd314641"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3dc5733" class="outline-2">
|
||||
<h2 id="org3dc5733"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org87c877a" class="outline-2">
|
||||
<h2 id="org87c877a"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c7b703" class="outline-2">
|
||||
<h2 id="org6c7b703"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org39c5eb7" class="outline-2">
|
||||
<h2 id="org39c5eb7"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf4ac59c" class="outline-2">
|
||||
<h2 id="orgf4ac59c"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgb7ca264" class="outline-2">
|
||||
<h2 id="orgb7ca264"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org90f04e3" class="outline-2">
|
||||
<h2 id="org90f04e3"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org1ddd909" class="outline-2">
|
||||
<h2 id="org1ddd909"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc01e45d" class="outline-2">
|
||||
<h2 id="orgc01e45d"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgbd3fef0" class="outline-2">
|
||||
<h2 id="orgbd3fef0"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6d102fb" class="outline-3">
|
||||
<h3 id="org6d102fb"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgcdaeb2f" class="outline-3">
|
||||
<h3 id="orgcdaeb2f"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc87444a" class="outline-2">
|
||||
<h2 id="orgc87444a"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org4498572" class="outline-2">
|
||||
<h2 id="org4498572"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5751756" class="outline-3">
|
||||
<h3 id="org5751756"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org78881dd" class="outline-3">
|
||||
<h3 id="org78881dd"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga092626">1. Python</a>
|
||||
<li><a href="#org52ea866">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgdcc0232">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org3779729">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc6f9c1f">2. Fortran</a>
|
||||
<li><a href="#org9d4145e">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd67c39">2.1. Checking errors</a></li>
|
||||
<li><a href="#org48ae8b1">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org14779dc">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgdb08756">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga092626" class="outline-2">
|
||||
<h2 id="orga092626"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org52ea866" class="outline-2">
|
||||
<h2 id="org52ea866"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgdcc0232" class="outline-3">
|
||||
<h3 id="orgdcc0232"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org3779729" class="outline-3">
|
||||
<h3 id="org3779729"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6f9c1f" class="outline-2">
|
||||
<h2 id="orgc6f9c1f"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org9d4145e" class="outline-2">
|
||||
<h2 id="org9d4145e"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfd67c39" class="outline-3">
|
||||
<h3 id="orgfd67c39"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org14779dc" class="outline-3">
|
||||
<h3 id="org14779dc"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orge598a16"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgdcd505f"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48ae8b1" class="outline-3">
|
||||
<h3 id="org48ae8b1"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgdb08756" class="outline-3">
|
||||
<h3 id="orgdb08756"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -794,7 +794,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfba116f">1. Context</a>
|
||||
<li><a href="#orgfd14335">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5f426e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbbf3acc">1.2. Access functions</a></li>
|
||||
<li><a href="#orgee771f3">1.1. Data structure</a></li>
|
||||
<li><a href="#org222bf09">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58f5ce6">2. Computation</a>
|
||||
<li><a href="#org0841820">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org83f8647">2.1. Kinetic energy</a>
|
||||
<li><a href="#org4df1aba">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7a539e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd894198">2.1.2. Provide</a></li>
|
||||
<li><a href="#org831b851">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org2ab0ddd">2.1.4. Test</a></li>
|
||||
<li><a href="#org00a1522">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd7de368">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6d5853b">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org8450950">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1bac396">2.2. Potential energy</a>
|
||||
<li><a href="#orgf0cd18a">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org97ee10c">2.2.1. Get</a></li>
|
||||
<li><a href="#org15400d5">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7f103ee">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgfc1dad5">2.2.4. Test</a></li>
|
||||
<li><a href="#orgdcf4467">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfc451e5">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd6f990c">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orga4ec698">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d84880">2.3. Local energy</a>
|
||||
<li><a href="#org937e6f4">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4f96d9">2.3.1. Get</a></li>
|
||||
<li><a href="#org7ddb2d6">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgadbff8c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgcad3b48">2.3.4. Test</a></li>
|
||||
<li><a href="#orgd45b2c5">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdc90f8f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2a54ef3">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5ab67ef">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org176154c">2.4. Drift vector</a>
|
||||
<li><a href="#org1369b4e">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org4056761">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf48ea88">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgdaf7ac5">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7192553">2.4.4. Test</a></li>
|
||||
<li><a href="#org87cd754">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb65d219">2.4.2. Provide</a></li>
|
||||
<li><a href="#orge631212">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgb4c2d83">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfba116f" class="outline-2">
|
||||
<h2 id="orgfba116f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgfd14335" class="outline-2">
|
||||
<h2 id="orgfd14335"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5f426e" class="outline-3">
|
||||
<h3 id="orgc5f426e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgee771f3" class="outline-3">
|
||||
<h3 id="orgee771f3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbf3acc" class="outline-3">
|
||||
<h3 id="orgbbf3acc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org222bf09" class="outline-3">
|
||||
<h3 id="org222bf09"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58f5ce6" class="outline-2">
|
||||
<h2 id="org58f5ce6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0841820" class="outline-2">
|
||||
<h2 id="org0841820"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org83f8647" class="outline-3">
|
||||
<h3 id="org83f8647"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org4df1aba" class="outline-3">
|
||||
<h3 id="org4df1aba"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7a539e" class="outline-4">
|
||||
<h4 id="orgc7a539e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org00a1522" class="outline-4">
|
||||
<h4 id="org00a1522"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd894198" class="outline-4">
|
||||
<h4 id="orgd894198"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd7de368" class="outline-4">
|
||||
<h4 id="orgd7de368"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org831b851" class="outline-4">
|
||||
<h4 id="org831b851"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org6d5853b" class="outline-4">
|
||||
<h4 id="org6d5853b"><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="org0d1d768" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd9d38a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ab0ddd" class="outline-4">
|
||||
<h4 id="org2ab0ddd"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org8450950" class="outline-4">
|
||||
<h4 id="org8450950"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1bac396" class="outline-3">
|
||||
<h3 id="org1bac396"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgf0cd18a" class="outline-3">
|
||||
<h3 id="orgf0cd18a"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97ee10c" class="outline-4">
|
||||
<h4 id="org97ee10c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgdcf4467" class="outline-4">
|
||||
<h4 id="orgdcf4467"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15400d5" class="outline-4">
|
||||
<h4 id="org15400d5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfc451e5" class="outline-4">
|
||||
<h4 id="orgfc451e5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f103ee" class="outline-4">
|
||||
<h4 id="org7f103ee"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgd6f990c" class="outline-4">
|
||||
<h4 id="orgd6f990c"><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="orgf32955e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdabeeaa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc1dad5" class="outline-4">
|
||||
<h4 id="orgfc1dad5"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orga4ec698" class="outline-4">
|
||||
<h4 id="orga4ec698"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3d84880" class="outline-3">
|
||||
<h3 id="org3d84880"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org937e6f4" class="outline-3">
|
||||
<h3 id="org937e6f4"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd4f96d9" class="outline-4">
|
||||
<h4 id="orgd4f96d9"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd45b2c5" class="outline-4">
|
||||
<h4 id="orgd45b2c5"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ddb2d6" class="outline-4">
|
||||
<h4 id="org7ddb2d6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdc90f8f" class="outline-4">
|
||||
<h4 id="orgdc90f8f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadbff8c" class="outline-4">
|
||||
<h4 id="orgadbff8c"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org2a54ef3" class="outline-4">
|
||||
<h4 id="org2a54ef3"><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="org3fa4ab1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfb5aa9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcad3b48" class="outline-4">
|
||||
<h4 id="orgcad3b48"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org5ab67ef" class="outline-4">
|
||||
<h4 id="org5ab67ef"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org176154c" class="outline-3">
|
||||
<h3 id="org176154c"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org1369b4e" class="outline-3">
|
||||
<h3 id="org1369b4e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4056761" class="outline-4">
|
||||
<h4 id="org4056761"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org87cd754" class="outline-4">
|
||||
<h4 id="org87cd754"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf48ea88" class="outline-4">
|
||||
<h4 id="orgf48ea88"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb65d219" class="outline-4">
|
||||
<h4 id="orgb65d219"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdaf7ac5" class="outline-4">
|
||||
<h4 id="orgdaf7ac5"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orge631212" class="outline-4">
|
||||
<h4 id="orge631212"><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="org2b216eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20745af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7192553" class="outline-4">
|
||||
<h4 id="org7192553"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgb4c2d83" class="outline-4">
|
||||
<h4 id="orgb4c2d83"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org63ee959">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgd7e31c1">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org05c88c4">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgc8e6857">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org35f3ee6">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgd276166">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3dc1ef0">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org9db7dcb">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63ee959" class="outline-2">
|
||||
<h2 id="org63ee959"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org35f3ee6" class="outline-2">
|
||||
<h2 id="org35f3ee6"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7e31c1" class="outline-2">
|
||||
<h2 id="orgd7e31c1"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgd276166" class="outline-2">
|
||||
<h2 id="orgd276166"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05c88c4" class="outline-2">
|
||||
<h2 id="org05c88c4"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org3dc1ef0" class="outline-2">
|
||||
<h2 id="org3dc1ef0"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -550,8 +550,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc8e6857" class="outline-2">
|
||||
<h2 id="orgc8e6857"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org9db7dcb" class="outline-2">
|
||||
<h2 id="org9db7dcb"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -646,7 +646,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<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>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org72af1c4">1. Context</a>
|
||||
<li><a href="#org8b97be7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgef7eb09">1.1. Data structure</a></li>
|
||||
<li><a href="#org276b1d4">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org32bc5e5">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org159ca7e">1.4. Access functions</a>
|
||||
<li><a href="#org1b2bbb2">1.1. Data structure</a></li>
|
||||
<li><a href="#org672e406">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0296e44">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org6083e62">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf24e7dc">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org170f937">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5b59aa">1.5. Update</a>
|
||||
<li><a href="#orged4a18f">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgad75b44">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org0db578c">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d585ca">2. Computation</a>
|
||||
<li><a href="#org36a5b1a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaafdbad">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org78b39cb">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orga1effe5">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org398132f">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgffd0f11">2.2.1. Get</a></li>
|
||||
<li><a href="#org1fe388a">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3b2350b">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgb2ccbcd">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org5f35814">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc807737">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga8bc153">2.2.3. Compute</a></li>
|
||||
<li><a href="#orge175bda">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd01d39e">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org5855013">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgec7b407">2.3.1. Get</a></li>
|
||||
<li><a href="#org0f64a20">2.3.2. Provide</a></li>
|
||||
<li><a href="#org40f8b50">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgc79b4c4">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org6f76560">2.3.1. Get</a></li>
|
||||
<li><a href="#org21e9a40">2.3.2. Provide</a></li>
|
||||
<li><a href="#org6a02b7e">2.3.3. Compute</a></li>
|
||||
<li><a href="#org9c6d75d">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4763989">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org3252185">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org632f579">2.4.1. Compute</a></li>
|
||||
<li><a href="#org663f6c5">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org1ed5d6c">2.4.1. Compute</a></li>
|
||||
<li><a href="#org655679b">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5877193">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org9a9e619">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org46bae64">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgf53a388">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orge88f791">2.5.1. Compute</a></li>
|
||||
<li><a href="#org3668fc7">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f743c7">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgf2afc3e">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org71bb982">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org8fbab45">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org506987b">2.7. Test</a></li>
|
||||
<li><a href="#org8cafb88">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72af1c4" class="outline-2">
|
||||
<h2 id="org72af1c4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8b97be7" class="outline-2">
|
||||
<h2 id="org8b97be7"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef7eb09" class="outline-3">
|
||||
<h3 id="orgef7eb09"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1b2bbb2" class="outline-3">
|
||||
<h3 id="org1b2bbb2"><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> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org276b1d4" class="outline-3">
|
||||
<h3 id="org276b1d4"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org672e406" class="outline-3">
|
||||
<h3 id="org672e406"><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
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32bc5e5" class="outline-3">
|
||||
<h3 id="org32bc5e5"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org0296e44" class="outline-3">
|
||||
<h3 id="org0296e44"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org159ca7e" class="outline-3">
|
||||
<h3 id="org159ca7e"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org6083e62" class="outline-3">
|
||||
<h3 id="org6083e62"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf24e7dc" class="outline-4">
|
||||
<h4 id="orgf24e7dc"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org170f937" class="outline-4">
|
||||
<h4 id="org170f937"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5b59aa" class="outline-3">
|
||||
<h3 id="orgd5b59aa"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orged4a18f" class="outline-3">
|
||||
<h3 id="orged4a18f"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad75b44" class="outline-4">
|
||||
<h4 id="orgad75b44"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0db578c" class="outline-4">
|
||||
<h4 id="org0db578c"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d585ca" class="outline-2">
|
||||
<h2 id="org5d585ca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org36a5b1a" class="outline-2">
|
||||
<h2 id="org36a5b1a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaafdbad" class="outline-3">
|
||||
<h3 id="orgaafdbad"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orga1effe5" class="outline-3">
|
||||
<h3 id="orga1effe5"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org78b39cb" class="outline-3">
|
||||
<h3 id="org78b39cb"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org398132f" class="outline-3">
|
||||
<h3 id="org398132f"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgffd0f11" class="outline-4">
|
||||
<h4 id="orgffd0f11"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5f35814" class="outline-4">
|
||||
<h4 id="org5f35814"><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>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fe388a" class="outline-4">
|
||||
<h4 id="org1fe388a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc807737" class="outline-4">
|
||||
<h4 id="orgc807737"><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_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b2350b" class="outline-4">
|
||||
<h4 id="org3b2350b"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orga8bc153" class="outline-4">
|
||||
<h4 id="orga8bc153"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4b4478b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org341a5a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2ccbcd" class="outline-4">
|
||||
<h4 id="orgb2ccbcd"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orge175bda" class="outline-4">
|
||||
<h4 id="orge175bda"><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
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd01d39e" class="outline-3">
|
||||
<h3 id="orgd01d39e"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org5855013" class="outline-3">
|
||||
<h3 id="org5855013"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-orgec7b407" class="outline-4">
|
||||
<h4 id="orgec7b407"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6f76560" class="outline-4">
|
||||
<h4 id="org6f76560"><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>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f64a20" class="outline-4">
|
||||
<h4 id="org0f64a20"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org21e9a40" class="outline-4">
|
||||
<h4 id="org21e9a40"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<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>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40f8b50" class="outline-4">
|
||||
<h4 id="org40f8b50"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org6a02b7e" class="outline-4">
|
||||
<h4 id="org6a02b7e"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org06c3705" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c61354" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc79b4c4" class="outline-4">
|
||||
<h4 id="orgc79b4c4"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org9c6d75d" class="outline-4">
|
||||
<h4 id="org9c6d75d"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4763989" class="outline-3">
|
||||
<h3 id="org4763989"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org3252185" class="outline-3">
|
||||
<h3 id="org3252185"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org632f579" class="outline-4">
|
||||
<h4 id="org632f579"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org1ed5d6c" class="outline-4">
|
||||
<h4 id="org1ed5d6c"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgc82ceb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgabe00c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org663f6c5" class="outline-4">
|
||||
<h4 id="org663f6c5"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org655679b" class="outline-4">
|
||||
<h4 id="org655679b"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5877193" class="outline-3">
|
||||
<h3 id="org5877193"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org9a9e619" class="outline-3">
|
||||
<h3 id="org9a9e619"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org46bae64" class="outline-4">
|
||||
<h4 id="org46bae64"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orge88f791" class="outline-4">
|
||||
<h4 id="orge88f791"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgae41263" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a793bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf53a388" class="outline-4">
|
||||
<h4 id="orgf53a388"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3668fc7" class="outline-4">
|
||||
<h4 id="org3668fc7"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f743c7" class="outline-3">
|
||||
<h3 id="org3f743c7"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgf2afc3e" class="outline-3">
|
||||
<h3 id="orgf2afc3e"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71bb982" class="outline-4">
|
||||
<h4 id="org71bb982"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org8fbab45" class="outline-4">
|
||||
<h4 id="org8fbab45"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org506987b" class="outline-3">
|
||||
<h3 id="org506987b"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org8cafb88" class="outline-3">
|
||||
<h3 id="org8cafb88"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc0ba2dc">1. Context</a>
|
||||
<li><a href="#org958842f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org05ca1f9">1.1. Data structure</a></li>
|
||||
<li><a href="#org2270e73">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb97ea0a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc2d1d52">1.4. Test</a></li>
|
||||
<li><a href="#org2c781fb">1.1. Data structure</a></li>
|
||||
<li><a href="#org04d6909">1.2. Access functions</a></li>
|
||||
<li><a href="#org32e82bb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfe868ef">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd80ec54">2. Computation</a>
|
||||
<li><a href="#org3196f9d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8559203">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org3922a03">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0530cad">2.1.1. Get</a></li>
|
||||
<li><a href="#org709e68d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9dfb686">2.1.3. Test</a></li>
|
||||
<li><a href="#org052efb6">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfd153cf">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8690613">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org774872a">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org31b3b4c">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf52eb7e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfed84bb">2.2.2. Compute</a></li>
|
||||
<li><a href="#org001d548">2.2.3. Test</a></li>
|
||||
<li><a href="#org7c74ac7">2.2.1. Get</a></li>
|
||||
<li><a href="#orge344b3f">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga4dbec9">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0ba2dc" class="outline-2">
|
||||
<h2 id="orgc0ba2dc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org958842f" class="outline-2">
|
||||
<h2 id="org958842f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05ca1f9" class="outline-3">
|
||||
<h3 id="org05ca1f9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2c781fb" class="outline-3">
|
||||
<h3 id="org2c781fb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2270e73" class="outline-3">
|
||||
<h3 id="org2270e73"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org04d6909" class="outline-3">
|
||||
<h3 id="org04d6909"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb97ea0a" class="outline-3">
|
||||
<h3 id="orgb97ea0a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org32e82bb" class="outline-3">
|
||||
<h3 id="org32e82bb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2d1d52" class="outline-3">
|
||||
<h3 id="orgc2d1d52"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgfe868ef" class="outline-3">
|
||||
<h3 id="orgfe868ef"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd80ec54" class="outline-2">
|
||||
<h2 id="orgd80ec54"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3196f9d" class="outline-2">
|
||||
<h2 id="org3196f9d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8559203" class="outline-3">
|
||||
<h3 id="org8559203"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org3922a03" class="outline-3">
|
||||
<h3 id="org3922a03"><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-org0530cad" class="outline-4">
|
||||
<h4 id="org0530cad"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org052efb6" class="outline-4">
|
||||
<h4 id="org052efb6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org709e68d" class="outline-4">
|
||||
<h4 id="org709e68d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfd153cf" class="outline-4">
|
||||
<h4 id="orgfd153cf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9240928" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf2c8f33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dfb686" class="outline-4">
|
||||
<h4 id="org9dfb686"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org8690613" class="outline-4">
|
||||
<h4 id="org8690613"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org774872a" class="outline-3">
|
||||
<h3 id="org774872a"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org31b3b4c" class="outline-3">
|
||||
<h3 id="org31b3b4c"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf52eb7e" class="outline-4">
|
||||
<h4 id="orgf52eb7e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7c74ac7" class="outline-4">
|
||||
<h4 id="org7c74ac7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfed84bb" class="outline-4">
|
||||
<h4 id="orgfed84bb"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge344b3f" class="outline-4">
|
||||
<h4 id="orge344b3f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org2056ebf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org542b38e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org001d548" class="outline-4">
|
||||
<h4 id="org001d548"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga4dbec9" class="outline-4">
|
||||
<h4 id="orga4dbec9"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd878224">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org38e1e16">2. Precision</a></li>
|
||||
<li><a href="#orgf6376a8">3. Range</a></li>
|
||||
<li><a href="#org056ca2e">4. Helper functions</a></li>
|
||||
<li><a href="#org7c7fe1b">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgfef6411">2. Precision</a></li>
|
||||
<li><a href="#org33c8971">3. Range</a></li>
|
||||
<li><a href="#org08ab8f9">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd878224" class="outline-2">
|
||||
<h2 id="orgd878224"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org7c7fe1b" class="outline-2">
|
||||
<h2 id="org7c7fe1b"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgdebb06e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9afc95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38e1e16" class="outline-2">
|
||||
<h2 id="org38e1e16"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgfef6411" class="outline-2">
|
||||
<h2 id="orgfef6411"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6376a8" class="outline-2">
|
||||
<h2 id="orgf6376a8"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org33c8971" class="outline-2">
|
||||
<h2 id="org33c8971"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org056ca2e" class="outline-2">
|
||||
<h2 id="org056ca2e"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org08ab8f9" class="outline-2">
|
||||
<h2 id="org08ab8f9"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org35ef71b">1. Context</a>
|
||||
<li><a href="#org7ad0041">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org821df90">1.1. Data structure</a></li>
|
||||
<li><a href="#orgad0f63b">1.2. Access functions</a>
|
||||
<li><a href="#org908a01d">1.1. Data structure</a></li>
|
||||
<li><a href="#org120440d">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org924ca31">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgecf3a49">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org2358766">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org5dc92a5">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc954771">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org460c96e">1.4. Test</a></li>
|
||||
<li><a href="#org9b21715">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2ed6c3a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35ef71b" class="outline-2">
|
||||
<h2 id="org35ef71b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7ad0041" class="outline-2">
|
||||
<h2 id="org7ad0041"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org821df90" class="outline-3">
|
||||
<h3 id="org821df90"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org908a01d" class="outline-3">
|
||||
<h3 id="org908a01d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad0f63b" class="outline-3">
|
||||
<h3 id="orgad0f63b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org120440d" class="outline-3">
|
||||
<h3 id="org120440d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org924ca31" class="outline-4">
|
||||
<h4 id="org924ca31"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org2358766" class="outline-4">
|
||||
<h4 id="org2358766"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecf3a49" class="outline-4">
|
||||
<h4 id="orgecf3a49"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org5dc92a5" class="outline-4">
|
||||
<h4 id="org5dc92a5"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc954771" class="outline-3">
|
||||
<h3 id="orgc954771"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9b21715" class="outline-3">
|
||||
<h3 id="org9b21715"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org460c96e" class="outline-3">
|
||||
<h3 id="org460c96e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2ed6c3a" class="outline-3">
|
||||
<h3 id="org2ed6c3a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<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>
|
||||
@ -346,76 +346,76 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5d6c6ae">1. Headers</a></li>
|
||||
<li><a href="#orga3d0587">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org7cdaade">1. Headers</a></li>
|
||||
<li><a href="#org662e93e">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org6c29b5f">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org3d0bbc0">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8236dc9">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org9a3540b">2.1.2. API</a></li>
|
||||
<li><a href="#org09120fc">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org4632487">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org7b566b6">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org07a388e">2.1.2. API</a></li>
|
||||
<li><a href="#orgdfa974f">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org2d2e496">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org6e51f17">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgefa03fd">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org47d7279">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0caf43c">2.1.6. C sources</a></li>
|
||||
<li><a href="#org41e3735">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org14c14dc">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgf3c5af4">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgc74198c">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org27bfa29">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgeae4f7a">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1eb7237">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgc807481">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5054c9">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org330e55b">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org624c417">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org7bc9dbd">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9b74421">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org06ad994">3.1.2. API</a></li>
|
||||
<li><a href="#orgebe857c">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org73f776c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgcb8d598">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org3378861">3.1.2. API</a></li>
|
||||
<li><a href="#orgc26ce45">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org1962422">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgedd2559">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgfbd865f">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga2e2afd">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org741445a">3.1.6. C sources</a></li>
|
||||
<li><a href="#org7aa4b8e">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org117ed74">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgc5a6a93">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga1f407a">3.1.6. C sources</a></li>
|
||||
<li><a href="#org57db4bd">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf8057dc">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5591db4">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org6250ff9">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org4053afd">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org207a035">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4b929e4">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbcc603d">4.1.2. API</a></li>
|
||||
<li><a href="#org8af9be0">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org00002d0">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgefeb955">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgaad4a9e">4.1.2. API</a></li>
|
||||
<li><a href="#org2c7f192">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1e7f092">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3ff3ce">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgf497915">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f4031f">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf98cb9f">4.1.6. C source</a></li>
|
||||
<li><a href="#orgbc0eb46">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org371aa8c">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org53aadbb">4.1.9. Test</a></li>
|
||||
<li><a href="#org887cfc0">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8b6b102">4.1.6. C source</a></li>
|
||||
<li><a href="#org90353db">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org45e41fc">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org714d15a">4.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org362874f">5. End of files</a></li>
|
||||
<li><a href="#org0a4b2bc">5. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d6c6ae" class="outline-2">
|
||||
<h2 id="org5d6c6ae"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org7cdaade" class="outline-2">
|
||||
<h2 id="org7cdaade"><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>
|
||||
@ -437,17 +437,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga3d0587" class="outline-2">
|
||||
<h2 id="orga3d0587"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org662e93e" class="outline-2">
|
||||
<h2 id="org662e93e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6c29b5f" class="outline-3">
|
||||
<h3 id="org6c29b5f"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org3d0bbc0" class="outline-3">
|
||||
<h3 id="org3d0bbc0"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8236dc9" class="outline-4">
|
||||
<h4 id="org8236dc9"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org7b566b6" class="outline-4">
|
||||
<h4 id="org7b566b6"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -497,10 +497,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a3540b" class="outline-4">
|
||||
<h4 id="org9a3540b"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org07a388e" class="outline-4">
|
||||
<h4 id="org07a388e"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org88f4cc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd931794" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -588,8 +588,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09120fc" class="outline-4">
|
||||
<h4 id="org09120fc"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgdfa974f" class="outline-4">
|
||||
<h4 id="orgdfa974f"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4632487" class="outline-4">
|
||||
<h4 id="org4632487"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2d2e496" class="outline-4">
|
||||
<h4 id="org2d2e496"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -700,8 +700,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e51f17" class="outline-5">
|
||||
<h5 id="org6e51f17"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgefa03fd" class="outline-5">
|
||||
<h5 id="orgefa03fd"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -713,8 +713,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47d7279" class="outline-4">
|
||||
<h4 id="org47d7279"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc74198c" class="outline-4">
|
||||
<h4 id="orgc74198c"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -760,8 +760,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0caf43c" class="outline-4">
|
||||
<h4 id="org0caf43c"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org27bfa29" class="outline-4">
|
||||
<h4 id="org27bfa29"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -879,7 +879,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org1cc0a55"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="org61594a9"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -955,7 +955,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org67c1ae1"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org1e5ecdf"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1039,7 +1039,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org302a12a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org544ee49"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2679,14 +2679,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41e3735" class="outline-4">
|
||||
<h4 id="org41e3735"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgeae4f7a" class="outline-4">
|
||||
<h4 id="orgeae4f7a"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14c14dc" class="outline-4">
|
||||
<h4 id="org14c14dc"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org1eb7237" class="outline-4">
|
||||
<h4 id="org1eb7237"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2695,8 +2695,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf3c5af4" class="outline-4">
|
||||
<h4 id="orgf3c5af4"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgc807481" class="outline-4">
|
||||
<h4 id="orgc807481"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2764,17 +2764,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd5054c9" class="outline-2">
|
||||
<h2 id="orgd5054c9"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org330e55b" class="outline-2">
|
||||
<h2 id="org330e55b"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org624c417" class="outline-3">
|
||||
<h3 id="org624c417"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org7bc9dbd" class="outline-3">
|
||||
<h3 id="org7bc9dbd"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b74421" class="outline-4">
|
||||
<h4 id="org9b74421"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgcb8d598" class="outline-4">
|
||||
<h4 id="orgcb8d598"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2802,10 +2802,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06ad994" class="outline-4">
|
||||
<h4 id="org06ad994"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org3378861" class="outline-4">
|
||||
<h4 id="org3378861"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org23bc85c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgec62bcb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2914,8 +2914,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebe857c" class="outline-4">
|
||||
<h4 id="orgebe857c"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgc26ce45" class="outline-4">
|
||||
<h4 id="orgc26ce45"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2932,8 +2932,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73f776c" class="outline-4">
|
||||
<h4 id="org73f776c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1962422" class="outline-4">
|
||||
<h4 id="org1962422"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3054,8 +3054,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedd2559" class="outline-5">
|
||||
<h5 id="orgedd2559"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgfbd865f" class="outline-5">
|
||||
<h5 id="orgfbd865f"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3068,8 +3068,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2e2afd" class="outline-4">
|
||||
<h4 id="orga2e2afd"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc5a6a93" class="outline-4">
|
||||
<h4 id="orgc5a6a93"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3124,8 +3124,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org741445a" class="outline-4">
|
||||
<h4 id="org741445a"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orga1f407a" class="outline-4">
|
||||
<h4 id="orga1f407a"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3214,7 +3214,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org13be297"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="orga241133"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3298,7 +3298,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org97983fc"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org33beb92"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3390,7 +3390,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org8faca08"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org584c44b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7aa4b8e" class="outline-4">
|
||||
<h4 id="org7aa4b8e"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org57db4bd" class="outline-4">
|
||||
<h4 id="org57db4bd"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org117ed74" class="outline-4">
|
||||
<h4 id="org117ed74"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgf8057dc" class="outline-4">
|
||||
<h4 id="orgf8057dc"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5591db4" class="outline-2">
|
||||
<h2 id="org5591db4"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org6250ff9" class="outline-2">
|
||||
<h2 id="org6250ff9"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org4053afd" class="outline-3">
|
||||
<h3 id="org4053afd"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org207a035" class="outline-3">
|
||||
<h3 id="org207a035"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b929e4" class="outline-4">
|
||||
<h4 id="org4b929e4"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgefeb955" class="outline-4">
|
||||
<h4 id="orgefeb955"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcc603d" class="outline-4">
|
||||
<h4 id="orgbcc603d"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orgaad4a9e" class="outline-4">
|
||||
<h4 id="orgaad4a9e"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org28c977d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6ea5902" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5523,8 +5523,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8af9be0" class="outline-4">
|
||||
<h4 id="org8af9be0"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org2c7f192" class="outline-4">
|
||||
<h4 id="org2c7f192"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -5539,8 +5539,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00002d0" class="outline-4">
|
||||
<h4 id="org00002d0"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1e7f092" class="outline-4">
|
||||
<h4 id="org1e7f092"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5623,8 +5623,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3ff3ce" class="outline-5">
|
||||
<h5 id="orgc3ff3ce"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf497915" class="outline-5">
|
||||
<h5 id="orgf497915"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -5637,8 +5637,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f4031f" class="outline-4">
|
||||
<h4 id="org9f4031f"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org887cfc0" class="outline-4">
|
||||
<h4 id="org887cfc0"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -5684,11 +5684,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf98cb9f" class="outline-4">
|
||||
<h4 id="orgf98cb9f"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div id="outline-container-org8b6b102" class="outline-4">
|
||||
<h4 id="org8b6b102"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgfaf0176"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org06b63f8"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -6096,14 +6096,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc0eb46" class="outline-4">
|
||||
<h4 id="orgbc0eb46"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org90353db" class="outline-4">
|
||||
<h4 id="org90353db"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org371aa8c" class="outline-4">
|
||||
<h4 id="org371aa8c"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org45e41fc" class="outline-4">
|
||||
<h4 id="org45e41fc"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -6111,8 +6111,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53aadbb" class="outline-4">
|
||||
<h4 id="org53aadbb"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div id="outline-container-org714d15a" class="outline-4">
|
||||
<h4 id="org714d15a"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -6150,8 +6150,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org362874f" class="outline-2">
|
||||
<h2 id="org362874f"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div id="outline-container-org0a4b2bc" class="outline-2">
|
||||
<h2 id="org0a4b2bc"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<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);
|
||||
@ -6165,7 +6165,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org34438ef">1. CHBrClF</a>
|
||||
<li><a href="#org1a9ce25">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org8460eda">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5279249">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgc92f6fa">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1f1d1aa">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgfba172b">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org37b7220">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org4f2611a">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org6f796b8">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42342c1">2. N2</a>
|
||||
<li><a href="#org7e60154">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org5ab5ca6">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc716c33">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6bd346f">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org6b0ea07">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0bb82e7">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org16dc3ca">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34438ef" class="outline-2">
|
||||
<h2 id="org34438ef"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org1a9ce25" class="outline-2">
|
||||
<h2 id="org1a9ce25"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8460eda" class="outline-3">
|
||||
<h3 id="org8460eda"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgfba172b" class="outline-3">
|
||||
<h3 id="orgfba172b"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5279249" class="outline-3">
|
||||
<h3 id="org5279249"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org37b7220" class="outline-3">
|
||||
<h3 id="org37b7220"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc92f6fa" class="outline-3">
|
||||
<h3 id="orgc92f6fa"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org4f2611a" class="outline-3">
|
||||
<h3 id="org4f2611a"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f1d1aa" class="outline-3">
|
||||
<h3 id="org1f1d1aa"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org6f796b8" class="outline-3">
|
||||
<h3 id="org6f796b8"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42342c1" class="outline-2">
|
||||
<h2 id="org42342c1"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org7e60154" class="outline-2">
|
||||
<h2 id="org7e60154"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ab5ca6" class="outline-3">
|
||||
<h3 id="org5ab5ca6"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org6b0ea07" class="outline-3">
|
||||
<h3 id="org6b0ea07"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc716c33" class="outline-3">
|
||||
<h3 id="orgc716c33"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org0bb82e7" class="outline-3">
|
||||
<h3 id="org0bb82e7"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bd346f" class="outline-3">
|
||||
<h3 id="org6bd346f"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org16dc3ca" class="outline-3">
|
||||
<h3 id="org16dc3ca"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7d38ff8">1. Local functions</a>
|
||||
<li><a href="#org008e3d8">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga605bc3">1.1. Open file</a></li>
|
||||
<li><a href="#orgfcf109d">1.2. Electron</a></li>
|
||||
<li><a href="#org50a9c2c">1.3. Nucleus</a>
|
||||
<li><a href="#orge379bd7">1.1. Open file</a></li>
|
||||
<li><a href="#org922b704">1.2. Electron</a></li>
|
||||
<li><a href="#orga8a5948">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org453143b">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgcdf1990">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgf6f0027">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgac98576">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org76c5f8c">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbd8cd63">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org705c7ad">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org2973414">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org85b62e7">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orge66a4dc">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org120fef9">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org4aed339">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3cb02be">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8cff6a8">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orge471dc8">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org6dbdc99">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org9f5a291">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb3f1f70">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org02f247a">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org7ea65ae">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga79a415">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org0d69a55">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org26c046d">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org076114b">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org5a97306">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org8e9a1a1">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org83180f2">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb6eaa19">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orge5bb415">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org5c4bfc7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org8b0777e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org6cbdc17">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org87aff6d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org0a3a917">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb855f0f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org6c39752">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged3eec9">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org2867be6">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org2776db2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org6a96268">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org335a289">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgecea797">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeeff2b3">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org82fcfe9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf6bed3">2. Read everything</a></li>
|
||||
<li><a href="#orgc41e5e8">3. Test</a>
|
||||
<li><a href="#org5363f5d">2. Read everything</a></li>
|
||||
<li><a href="#org127eeb6">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org3285511">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org84c224e">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org9274883">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org62af147">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org6e6dc26">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2d1659d">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge7e3969">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org5ebc81e">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d38ff8" class="outline-2">
|
||||
<h2 id="org7d38ff8"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org008e3d8" class="outline-2">
|
||||
<h2 id="org008e3d8"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga605bc3" class="outline-3">
|
||||
<h3 id="orga605bc3"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orge379bd7" class="outline-3">
|
||||
<h3 id="orge379bd7"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcf109d" class="outline-3">
|
||||
<h3 id="orgfcf109d"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org922b704" class="outline-3">
|
||||
<h3 id="org922b704"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50a9c2c" class="outline-3">
|
||||
<h3 id="org50a9c2c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orga8a5948" class="outline-3">
|
||||
<h3 id="orga8a5948"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org453143b" class="outline-4">
|
||||
<h4 id="org453143b"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgac98576" class="outline-4">
|
||||
<h4 id="orgac98576"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdf1990" class="outline-4">
|
||||
<h4 id="orgcdf1990"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org76c5f8c" class="outline-4">
|
||||
<h4 id="org76c5f8c"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6f0027" class="outline-4">
|
||||
<h4 id="orgf6f0027"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgbd8cd63" class="outline-4">
|
||||
<h4 id="orgbd8cd63"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org705c7ad" class="outline-3">
|
||||
<h3 id="org705c7ad"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org2973414" class="outline-3">
|
||||
<h3 id="org2973414"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85b62e7" class="outline-4">
|
||||
<h4 id="org85b62e7"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org26c046d" class="outline-4">
|
||||
<h4 id="org26c046d"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge66a4dc" class="outline-4">
|
||||
<h4 id="orge66a4dc"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org076114b" class="outline-4">
|
||||
<h4 id="org076114b"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org120fef9" class="outline-4">
|
||||
<h4 id="org120fef9"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org5a97306" class="outline-4">
|
||||
<h4 id="org5a97306"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4aed339" class="outline-4">
|
||||
<h4 id="org4aed339"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org8e9a1a1" class="outline-4">
|
||||
<h4 id="org8e9a1a1"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cb02be" class="outline-4">
|
||||
<h4 id="org3cb02be"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org83180f2" class="outline-4">
|
||||
<h4 id="org83180f2"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cff6a8" class="outline-4">
|
||||
<h4 id="org8cff6a8"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgb6eaa19" class="outline-4">
|
||||
<h4 id="orgb6eaa19"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge471dc8" class="outline-4">
|
||||
<h4 id="orge471dc8"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orge5bb415" class="outline-4">
|
||||
<h4 id="orge5bb415"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dbdc99" class="outline-4">
|
||||
<h4 id="org6dbdc99"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org5c4bfc7" class="outline-4">
|
||||
<h4 id="org5c4bfc7"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f5a291" class="outline-4">
|
||||
<h4 id="org9f5a291"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org8b0777e" class="outline-4">
|
||||
<h4 id="org8b0777e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3f1f70" class="outline-4">
|
||||
<h4 id="orgb3f1f70"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org6cbdc17" class="outline-4">
|
||||
<h4 id="org6cbdc17"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02f247a" class="outline-4">
|
||||
<h4 id="org02f247a"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org87aff6d" class="outline-4">
|
||||
<h4 id="org87aff6d"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ea65ae" class="outline-4">
|
||||
<h4 id="org7ea65ae"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org0a3a917" class="outline-4">
|
||||
<h4 id="org0a3a917"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga79a415" class="outline-4">
|
||||
<h4 id="orga79a415"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgb855f0f" class="outline-4">
|
||||
<h4 id="orgb855f0f"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d69a55" class="outline-4">
|
||||
<h4 id="org0d69a55"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org6c39752" class="outline-4">
|
||||
<h4 id="org6c39752"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orged3eec9" class="outline-3">
|
||||
<h3 id="orged3eec9"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org2867be6" class="outline-3">
|
||||
<h3 id="org2867be6"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2776db2" class="outline-4">
|
||||
<h4 id="org2776db2"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org335a289" class="outline-4">
|
||||
<h4 id="org335a289"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a96268" class="outline-4">
|
||||
<h4 id="org6a96268"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgecea797" class="outline-4">
|
||||
<h4 id="orgecea797"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeeff2b3" class="outline-3">
|
||||
<h3 id="orgeeff2b3"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org82fcfe9" class="outline-3">
|
||||
<h3 id="org82fcfe9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdf6bed3" class="outline-2">
|
||||
<h2 id="orgdf6bed3"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org5363f5d" class="outline-2">
|
||||
<h2 id="org5363f5d"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc41e5e8" class="outline-2">
|
||||
<h2 id="orgc41e5e8"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org127eeb6" class="outline-2">
|
||||
<h2 id="org127eeb6"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3285511" class="outline-4">
|
||||
<h4 id="org3285511"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org6e6dc26" class="outline-4">
|
||||
<h4 id="org6e6dc26"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84c224e" class="outline-4">
|
||||
<h4 id="org84c224e"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org2d1659d" class="outline-4">
|
||||
<h4 id="org2d1659d"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9274883" class="outline-4">
|
||||
<h4 id="org9274883"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orge7e3969" class="outline-4">
|
||||
<h4 id="orge7e3969"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62af147" class="outline-4">
|
||||
<h4 id="org62af147"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org5ebc81e" class="outline-4">
|
||||
<h4 id="org5ebc81e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-30 Thu 15:08 -->
|
||||
<!-- 2023-03-31 Fri 13:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgccedbc8">1. Verificarlo probes</a>
|
||||
<li><a href="#orgc5d5e2e">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org18f2989">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1aceb49">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf5557f7">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgfc50f10">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgdd9465e">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org05baa53">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc5da70e">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgea85747">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2418937">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org174d7b4">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="#orgcb38459">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgc017f9c">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccedbc8" class="outline-2">
|
||||
<h2 id="orgccedbc8"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgc5d5e2e" class="outline-2">
|
||||
<h2 id="orgc5d5e2e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org18f2989" class="outline-3">
|
||||
<h3 id="org18f2989"><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-org05baa53" class="outline-3">
|
||||
<h3 id="org05baa53"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1aceb49" class="outline-3">
|
||||
<h3 id="org1aceb49"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgc5da70e" class="outline-3">
|
||||
<h3 id="orgc5da70e"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5557f7" class="outline-3">
|
||||
<h3 id="orgf5557f7"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgea85747" class="outline-3">
|
||||
<h3 id="orgea85747"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc50f10" class="outline-3">
|
||||
<h3 id="orgfc50f10"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org2418937" class="outline-3">
|
||||
<h3 id="org2418937"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd9465e" class="outline-3">
|
||||
<h3 id="orgdd9465e"><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-org174d7b4" class="outline-3">
|
||||
<h3 id="org174d7b4"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb38459" class="outline-2">
|
||||
<h2 id="orgcb38459"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgc017f9c" class="outline-2">
|
||||
<h2 id="orgc017f9c"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 15:08</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 13:11</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