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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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<!-- 2023-05-02 Tue 12:25 -->
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<!-- 2023-05-19 Fri 17:03 -->
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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
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-05-02 Tue 12:25</p>
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||||
<p class="date">Created: 2023-05-19 Fri 17:03</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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<!-- 2023-05-02 Tue 12:25 -->
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<!-- 2023-05-19 Fri 17:03 -->
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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">
|
||||
<ul>
|
||||
<li><a href="#org4de17f8">1. Installing QMCkl</a>
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||||
<li><a href="#orgb9c4aaa">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orga3b4683">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org51f572a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org4a60527">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org072ff84">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="#orgc774574">2. Using QMCkl</a></li>
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||||
<li><a href="#org1df260e">3. Developing in QMCkl</a>
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||||
<li><a href="#org88785ab">2. Using QMCkl</a></li>
|
||||
<li><a href="#orge1f8c7c">3. Developing in QMCkl</a>
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||||
<ul>
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||||
<li><a href="#org68d92e6">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgad5f7e8">3.2. Source code editing</a></li>
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||||
<li><a href="#orga88a951">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgba8c035">3.4. Coding rules</a></li>
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<li><a href="#orged6afc9">3.5. Design of the library</a></li>
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<li><a href="#orgedc6fe0">3.6. Naming conventions</a></li>
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<li><a href="#org92258fd">3.7. Application programming interface</a></li>
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<li><a href="#org130074e">3.8. Global state</a></li>
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||||
<li><a href="#orgb60ef9e">3.9. Headers</a></li>
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||||
<li><a href="#orgb2b014f">3.10. Low-level functions</a></li>
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||||
<li><a href="#org8eec9ff">3.11. High-level functions</a></li>
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||||
<li><a href="#org91fc0d8">3.12. Numerical precision</a></li>
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<li><a href="#orgd1e2576">3.13. Algorithms</a></li>
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||||
<li><a href="#orgc94d104">3.1. Literate programming</a></li>
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||||
<li><a href="#orge3dfefa">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgccebfb4">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orged65f97">3.4. Coding rules</a></li>
|
||||
<li><a href="#org33b44c5">3.5. Design of the library</a></li>
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||||
<li><a href="#orgfa9a054">3.6. Naming conventions</a></li>
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<li><a href="#org881bf56">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org0804d71">3.8. Global state</a></li>
|
||||
<li><a href="#org8edcc3a">3.9. Headers</a></li>
|
||||
<li><a href="#org2808ec0">3.10. Low-level functions</a></li>
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||||
<li><a href="#org3605761">3.11. High-level functions</a></li>
|
||||
<li><a href="#org1f3b08f">3.12. Numerical precision</a></li>
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<li><a href="#org7517e2f">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-org4de17f8" class="outline-2">
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||||
<h2 id="org4de17f8"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgb9c4aaa" class="outline-2">
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||||
<h2 id="orgb9c4aaa"><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>
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||||
</div>
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||||
<div id="outline-container-orga3b4683" class="outline-3">
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<h3 id="orga3b4683"><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-org4a60527" class="outline-3">
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<h3 id="org4a60527"><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-org51f572a" class="outline-3">
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<h3 id="org51f572a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org072ff84" class="outline-3">
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||||
<h3 id="org072ff84"><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-orgc774574" class="outline-2">
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<h2 id="orgc774574"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org88785ab" class="outline-2">
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<h2 id="org88785ab"><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-org1df260e" class="outline-2">
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<h2 id="org1df260e"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orge1f8c7c" class="outline-2">
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<h2 id="orge1f8c7c"><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-org68d92e6" class="outline-3">
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<h3 id="org68d92e6"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgc94d104" class="outline-3">
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<h3 id="orgc94d104"><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-orgad5f7e8" class="outline-3">
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<h3 id="orgad5f7e8"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orge3dfefa" class="outline-3">
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||||
<h3 id="orge3dfefa"><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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||||
<div id="outline-container-orga88a951" class="outline-3">
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<h3 id="orga88a951"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgccebfb4" class="outline-3">
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<h3 id="orgccebfb4"><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-orgba8c035" class="outline-3">
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||||
<h3 id="orgba8c035"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orged65f97" class="outline-3">
|
||||
<h3 id="orged65f97"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -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-orged6afc9" class="outline-3">
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||||
<h3 id="orged6afc9"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org33b44c5" class="outline-3">
|
||||
<h3 id="org33b44c5"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
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||||
<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-orgedc6fe0" class="outline-3">
|
||||
<h3 id="orgedc6fe0"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgfa9a054" class="outline-3">
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||||
<h3 id="orgfa9a054"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -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-org92258fd" class="outline-3">
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||||
<h3 id="org92258fd"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org881bf56" class="outline-3">
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||||
<h3 id="org881bf56"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org130074e" class="outline-3">
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||||
<h3 id="org130074e"><span class="section-number-3">3.8</span> Global state</h3>
|
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<div id="outline-container-org0804d71" class="outline-3">
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<h3 id="org0804d71"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
|
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org7216c72">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org543416b">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-orgb60ef9e" class="outline-3">
|
||||
<h3 id="orgb60ef9e"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org8edcc3a" class="outline-3">
|
||||
<h3 id="org8edcc3a"><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
|
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@ -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-orgb2b014f" class="outline-3">
|
||||
<h3 id="orgb2b014f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org2808ec0" class="outline-3">
|
||||
<h3 id="org2808ec0"><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="#org7216c72"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org543416b"><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-org8eec9ff" class="outline-3">
|
||||
<h3 id="org8eec9ff"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org3605761" class="outline-3">
|
||||
<h3 id="org3605761"><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-org91fc0d8" class="outline-3">
|
||||
<h3 id="org91fc0d8"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org1f3b08f" class="outline-3">
|
||||
<h3 id="org1f3b08f"><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="#org7216c72"><code>context</code></a> variable.
|
||||
specified in the <a href="#org543416b"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1e2576" class="outline-3">
|
||||
<h3 id="orgd1e2576"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org7517e2f" class="outline-3">
|
||||
<h3 id="org7517e2f"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org63be469">1. Introduction</a></li>
|
||||
<li><a href="#orgfc83978">2. Context</a>
|
||||
<li><a href="#org493b49b">1. Introduction</a></li>
|
||||
<li><a href="#org242f361">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org71da153">2.1. Constant data</a>
|
||||
<li><a href="#org4887f82">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf5ad30">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org1112c03">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org54c3c39">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org5e6fdd9">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb014540">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org909d4e4">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga5eecb7">2.1.2. Access functions</a>
|
||||
<li><a href="#orgb10eedd">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7b5f91e">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org5a39a73">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org9b9299a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3bfd5c7">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7676662">2.2. Computed data</a>
|
||||
<li><a href="#orge3af77e">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org6df12f1">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgae983da">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org1a879d9">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orge33a6df">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org2af29fe">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org3b03e7f">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8555f78">3. Radial part</a>
|
||||
<li><a href="#org355a481">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgb946015">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org9ca4d03">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org69f430c">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgdb7b6e2">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org11e5c5e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org5b32af4">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org85753f5">4. Polynomial part</a>
|
||||
<li><a href="#org3d6a212">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org3179ec6">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org713ab83">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org0305392">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgcf4e246">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f91c8e">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org6e3be5a">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org08781e3">5.1. Values only</a>
|
||||
<li><a href="#orgf15f8e7">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org47efe8b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf284ccb">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org2a5ed4a">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org93af067">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org1bf4007">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orge4701fa">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05740ce">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org7d9991d">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org172fe33">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgcbd832e">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org16f9e39">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgd5fc614">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org73eb030">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgf8541d0">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-org63be469" class="outline-2">
|
||||
<h2 id="org63be469"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org493b49b" class="outline-2">
|
||||
<h2 id="org493b49b"><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-orgfc83978" class="outline-2">
|
||||
<h2 id="orgfc83978"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org242f361" class="outline-2">
|
||||
<h2 id="org242f361"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org71da153" class="outline-3">
|
||||
<h3 id="org71da153"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org4887f82" class="outline-3">
|
||||
<h3 id="org4887f82"><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="org19484bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b5a283" 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="orgc4a69fa"><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="org9a76cfd"><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="org8e1d94e"><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="orgbab99ca"><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-orgaf5ad30" class="outline-4">
|
||||
<h4 id="orgaf5ad30"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org1112c03" class="outline-4">
|
||||
<h4 id="org1112c03"><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="#orgfc83978">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org242f361">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54c3c39" class="outline-5">
|
||||
<h5 id="org54c3c39"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb014540" class="outline-5">
|
||||
<h5 id="orgb014540"><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-org5e6fdd9" class="outline-5">
|
||||
<h5 id="org5e6fdd9"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org909d4e4" class="outline-5">
|
||||
<h5 id="org909d4e4"><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-orga5eecb7" class="outline-4">
|
||||
<h4 id="orga5eecb7"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgb10eedd" class="outline-4">
|
||||
<h4 id="orgb10eedd"><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="#orgfc83978">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org242f361">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b5f91e" class="outline-5">
|
||||
<h5 id="org7b5f91e"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org9b9299a" class="outline-5">
|
||||
<h5 id="org9b9299a"><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-org5a39a73" class="outline-5">
|
||||
<h5 id="org5a39a73"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3bfd5c7" class="outline-5">
|
||||
<h5 id="org3bfd5c7"><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-org7676662" class="outline-3">
|
||||
<h3 id="org7676662"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orge3af77e" class="outline-3">
|
||||
<h3 id="orge3af77e"><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-org6df12f1" class="outline-4">
|
||||
<h4 id="org6df12f1"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orge33a6df" class="outline-4">
|
||||
<h4 id="orge33a6df"><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-orgae983da" class="outline-4">
|
||||
<h4 id="orgae983da"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org2af29fe" class="outline-4">
|
||||
<h4 id="org2af29fe"><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-org1a879d9" class="outline-4">
|
||||
<h4 id="org1a879d9"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org3b03e7f" class="outline-4">
|
||||
<h4 id="org3b03e7f"><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="#org9ca4d03">3.2</a>.
|
||||
See section <a href="#org11e5c5e">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org9ca4d03">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org69f430c">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org5b32af4">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org69f430c">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="#org1f91c8e">5</a>.
|
||||
See section <a href="#org6e3be5a">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="#org1f91c8e">5</a>.
|
||||
the current coordinates. See section <a href="#org6e3be5a">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8555f78" class="outline-2">
|
||||
<h2 id="org8555f78"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org355a481" class="outline-2">
|
||||
<h2 id="org355a481"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgb946015" class="outline-3">
|
||||
<h3 id="orgb946015"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgdb7b6e2" class="outline-3">
|
||||
<h3 id="orgdb7b6e2"><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-org9ca4d03" class="outline-3">
|
||||
<h3 id="org9ca4d03"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org11e5c5e" class="outline-3">
|
||||
<h3 id="org11e5c5e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org3e91366" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c1184d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69f430c" class="outline-3">
|
||||
<h3 id="org69f430c"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org5b32af4" class="outline-3">
|
||||
<h3 id="org5b32af4"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org4f4149c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f1b860" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85753f5" class="outline-2">
|
||||
<h2 id="org85753f5"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org3d6a212" class="outline-2">
|
||||
<h2 id="org3d6a212"><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-org3179ec6" class="outline-3">
|
||||
<h3 id="org3179ec6"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org0305392" class="outline-3">
|
||||
<h3 id="org0305392"><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="org0cd170f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70611a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org713ab83" class="outline-3">
|
||||
<h3 id="org713ab83"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgcf4e246" class="outline-3">
|
||||
<h3 id="orgcf4e246"><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="org6c645bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org32d0277" 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-org1f91c8e" class="outline-2">
|
||||
<h2 id="org1f91c8e"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org6e3be5a" class="outline-2">
|
||||
<h2 id="org6e3be5a"><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-org08781e3" class="outline-3">
|
||||
<h3 id="org08781e3"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgf15f8e7" class="outline-3">
|
||||
<h3 id="orgf15f8e7"><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-org47efe8b" class="outline-4">
|
||||
<h4 id="org47efe8b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org93af067" class="outline-4">
|
||||
<h4 id="org93af067"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org9fe9a7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc151c33" 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-orgf284ccb" class="outline-4">
|
||||
<h4 id="orgf284ccb"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1bf4007" class="outline-4">
|
||||
<h4 id="org1bf4007"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgcf982f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged5e883" 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-org2a5ed4a" class="outline-4">
|
||||
<h4 id="org2a5ed4a"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orge4701fa" class="outline-4">
|
||||
<h4 id="orge4701fa"><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-org05740ce" class="outline-3">
|
||||
<h3 id="org05740ce"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org7d9991d" class="outline-3">
|
||||
<h3 id="org7d9991d"><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-org172fe33" class="outline-4">
|
||||
<h4 id="org172fe33"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgd5fc614" class="outline-4">
|
||||
<h4 id="orgd5fc614"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org4c8189e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e3341a" 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-orgcbd832e" class="outline-4">
|
||||
<h4 id="orgcbd832e"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org73eb030" class="outline-4">
|
||||
<h4 id="org73eb030"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org1c82f77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6cef9ad" 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-org16f9e39" class="outline-4">
|
||||
<h4 id="org16f9e39"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgf8541d0" class="outline-4">
|
||||
<h4 id="orgf8541d0"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org32c186a">-</a></li>
|
||||
<li><a href="#org1afca3d">1. Data types</a>
|
||||
<li><a href="#org7155fa2">-</a></li>
|
||||
<li><a href="#org1cd6ade">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org9d3369c">1.1. Vector</a></li>
|
||||
<li><a href="#org70c4ade">1.2. Matrix</a></li>
|
||||
<li><a href="#org92a7eb6">1.3. Tensor</a></li>
|
||||
<li><a href="#orgd2b5979">1.4. Reshaping</a>
|
||||
<li><a href="#org4d27d08">1.1. Vector</a></li>
|
||||
<li><a href="#org2f968af">1.2. Matrix</a></li>
|
||||
<li><a href="#org9dc1a48">1.3. Tensor</a></li>
|
||||
<li><a href="#org8dc99f9">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org351f18b">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgc2710df">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org2d64f4b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org2854157">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgf0b3422">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org76c789b">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgf1c7479">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org9d87dd9">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org7ab591a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org22f8ea6">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org7e13c6a">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org0c66710">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8176be">1.5. Access macros</a></li>
|
||||
<li><a href="#org8db08ed">1.6. Set all elements</a>
|
||||
<li><a href="#org488fc46">1.5. Access macros</a></li>
|
||||
<li><a href="#orge1bb039">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org7a7340c">1.6.1. Vector</a></li>
|
||||
<li><a href="#org4bcbc20">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgd10b279">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org54fc44a">1.6.1. Vector</a></li>
|
||||
<li><a href="#org2f58b73">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org764ec4e">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org331586d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org73bb117">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgd286827">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org48dd633">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f5dac3">2. Matrix operations</a>
|
||||
<li><a href="#org20bde27">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgd36f430">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orga9b072f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org35469cd">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1aeb42b">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org19a089e">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org8ae2deb">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb398989">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgcb0e523">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org127af85">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf4cfc64">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9f8a6a9">2.5.1. C interface</a></li>
|
||||
<li><a href="#org1eb5438">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58e436a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org35a0d5f">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32c186a" class="outline-2">
|
||||
<h2 id="org32c186a">-</h2>
|
||||
<div class="outline-text-2" id="text-org32c186a">
|
||||
<div id="outline-container-org7155fa2" class="outline-2">
|
||||
<h2 id="org7155fa2">-</h2>
|
||||
<div class="outline-text-2" id="text-org7155fa2">
|
||||
<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-org1afca3d" class="outline-2">
|
||||
<h2 id="org1afca3d"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org1cd6ade" class="outline-2">
|
||||
<h2 id="org1cd6ade"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org9d3369c" class="outline-3">
|
||||
<h3 id="org9d3369c"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org4d27d08" class="outline-3">
|
||||
<h3 id="org4d27d08"><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-org70c4ade" class="outline-3">
|
||||
<h3 id="org70c4ade"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org2f968af" class="outline-3">
|
||||
<h3 id="org2f968af"><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-org92a7eb6" class="outline-3">
|
||||
<h3 id="org92a7eb6"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org9dc1a48" class="outline-3">
|
||||
<h3 id="org9dc1a48"><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-orgd2b5979" class="outline-3">
|
||||
<h3 id="orgd2b5979"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org8dc99f9" class="outline-3">
|
||||
<h3 id="org8dc99f9"><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-org351f18b" class="outline-4">
|
||||
<h4 id="org351f18b"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgf1c7479" class="outline-4">
|
||||
<h4 id="orgf1c7479"><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-orgc2710df" class="outline-4">
|
||||
<h4 id="orgc2710df"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org9d87dd9" class="outline-4">
|
||||
<h4 id="org9d87dd9"><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-org2d64f4b" class="outline-4">
|
||||
<h4 id="org2d64f4b"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org7ab591a" class="outline-4">
|
||||
<h4 id="org7ab591a"><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-org2854157" class="outline-4">
|
||||
<h4 id="org2854157"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org22f8ea6" class="outline-4">
|
||||
<h4 id="org22f8ea6"><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-orgf0b3422" class="outline-4">
|
||||
<h4 id="orgf0b3422"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org7e13c6a" class="outline-4">
|
||||
<h4 id="org7e13c6a"><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-org76c789b" class="outline-4">
|
||||
<h4 id="org76c789b"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org0c66710" class="outline-4">
|
||||
<h4 id="org0c66710"><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-orgc8176be" class="outline-3">
|
||||
<h3 id="orgc8176be"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org488fc46" class="outline-3">
|
||||
<h3 id="org488fc46"><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
|
||||
@ -729,12 +729,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8db08ed" class="outline-3">
|
||||
<h3 id="org8db08ed"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orge1bb039" class="outline-3">
|
||||
<h3 id="orge1bb039"><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-org7a7340c" class="outline-4">
|
||||
<h4 id="org7a7340c"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org54fc44a" class="outline-4">
|
||||
<h4 id="org54fc44a"><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>
|
||||
@ -744,8 +744,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bcbc20" class="outline-4">
|
||||
<h4 id="org4bcbc20"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org2f58b73" class="outline-4">
|
||||
<h4 id="org2f58b73"><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>
|
||||
@ -755,8 +755,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd10b279" class="outline-4">
|
||||
<h4 id="orgd10b279"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org764ec4e" class="outline-4">
|
||||
<h4 id="org764ec4e"><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>
|
||||
@ -767,8 +767,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org331586d" class="outline-3">
|
||||
<h3 id="org331586d"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgd286827" class="outline-3">
|
||||
<h3 id="orgd286827"><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>
|
||||
@ -850,8 +850,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73bb117" class="outline-3">
|
||||
<h3 id="org73bb117"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org48dd633" class="outline-3">
|
||||
<h3 id="org48dd633"><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>,
|
||||
@ -875,12 +875,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f5dac3" class="outline-2">
|
||||
<h2 id="org7f5dac3"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org20bde27" class="outline-2">
|
||||
<h2 id="org20bde27"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd36f430" class="outline-3">
|
||||
<h3 id="orgd36f430"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org8ae2deb" class="outline-3">
|
||||
<h3 id="org8ae2deb"><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:
|
||||
@ -892,7 +892,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orge23451b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org187015e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1051,8 +1051,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9b072f" class="outline-3">
|
||||
<h3 id="orga9b072f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgb398989" class="outline-3">
|
||||
<h3 id="orgb398989"><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>
|
||||
@ -1061,7 +1061,7 @@ 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="org4bd2809" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org826deb3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1247,8 +1247,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35469cd" class="outline-3">
|
||||
<h3 id="org35469cd"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgcb0e523" class="outline-3">
|
||||
<h3 id="orgcb0e523"><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:
|
||||
@ -1260,7 +1260,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgeb18fd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org34dab5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1354,8 +1354,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1aeb42b" class="outline-3">
|
||||
<h3 id="org1aeb42b"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org127af85" class="outline-3">
|
||||
<h3 id="org127af85"><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
|
||||
@ -1373,7 +1373,7 @@ 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="org2c85482" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge15174e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1569,8 +1569,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19a089e" class="outline-3">
|
||||
<h3 id="org19a089e"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgf4cfc64" class="outline-3">
|
||||
<h3 id="orgf4cfc64"><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>
|
||||
@ -1580,7 +1580,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org0731b7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org716dcdd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1702,13 +1702,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f8a6a9" class="outline-4">
|
||||
<h4 id="org9f8a6a9"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org1eb5438" class="outline-4">
|
||||
<h4 id="org1eb5438"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58e436a" class="outline-3">
|
||||
<h3 id="org58e436a"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org35a0d5f" class="outline-3">
|
||||
<h3 id="org35a0d5f"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1771,7 +1771,7 @@ 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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#orgd5db7cd">1. Context handling</a>
|
||||
<li><a href="#org001702d">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org3496fae">1.1. Data structure</a></li>
|
||||
<li><a href="#orga7809df">1.2. Creation</a></li>
|
||||
<li><a href="#orgc8af23d">1.3. Locking</a></li>
|
||||
<li><a href="#org2b29af7">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgb1c2e09">1.5. Destroy</a></li>
|
||||
<li><a href="#org1977900">1.1. Data structure</a></li>
|
||||
<li><a href="#org8b91cd1">1.2. Creation</a></li>
|
||||
<li><a href="#org5b6c3b0">1.3. Locking</a></li>
|
||||
<li><a href="#orgee66ee3">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org68934f4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5db7cd" class="outline-2">
|
||||
<h2 id="orgd5db7cd"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org001702d" class="outline-2">
|
||||
<h2 id="org001702d"><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="orgf76a470"><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="org3147fa0"><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-org3496fae" class="outline-3">
|
||||
<h3 id="org3496fae"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1977900" class="outline-3">
|
||||
<h3 id="org1977900"><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="#orga7809df"><code>qmckl_context_create</code></a> <a href="#orgb1c2e09"><code>qmckl_context_destroy</code></a> and <a href="#org2b29af7"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org8b91cd1"><code>qmckl_context_create</code></a> <a href="#org68934f4"><code>qmckl_context_destroy</code></a> and <a href="#orgee66ee3"><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-orga7809df" class="outline-3">
|
||||
<h3 id="orga7809df"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org8b91cd1" class="outline-3">
|
||||
<h3 id="org8b91cd1"><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-orgc8af23d" class="outline-3">
|
||||
<h3 id="orgc8af23d"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org5b6c3b0" class="outline-3">
|
||||
<h3 id="org5b6c3b0"><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-org2b29af7" class="outline-3">
|
||||
<h3 id="org2b29af7"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgee66ee3" class="outline-3">
|
||||
<h3 id="orgee66ee3"><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-orgb1c2e09" class="outline-3">
|
||||
<h3 id="orgb1c2e09"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org68934f4" class="outline-3">
|
||||
<h3 id="org68934f4"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org5fa153b">1. Context</a>
|
||||
<li><a href="#org7775011">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd56a34">1.1. Data structure</a></li>
|
||||
<li><a href="#org421b2c5">1.2. Access functions</a></li>
|
||||
<li><a href="#org7924574">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org398d128">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org26b6020">1.5. Test</a></li>
|
||||
<li><a href="#orge40ac93">1.1. Data structure</a></li>
|
||||
<li><a href="#org212742a">1.2. Access functions</a></li>
|
||||
<li><a href="#org92643f2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf42b716">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgba813eb">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba48239">2. Computation</a>
|
||||
<li><a href="#org0d60b30">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbfbe848">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgd80ae83">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga7cfe85">2.1.1. Get</a></li>
|
||||
<li><a href="#org67f1729">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge4baecc">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org6682b75">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5c525a9">2.1.5. Test</a></li>
|
||||
<li><a href="#org10d2e7d">2.1.1. Get</a></li>
|
||||
<li><a href="#org8eec54c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org59ad912">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf95bf61">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org65226e6">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ee22ed">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgc8d6240">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org60635c6">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf0b5130">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1ea0d08">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org746ce4e">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgad610b1">2.2.1. Get</a></li>
|
||||
<li><a href="#org8eec570">2.2.2. Provide</a></li>
|
||||
<li><a href="#org88c6b21">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org9c5b6d8">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-org5fa153b" class="outline-2">
|
||||
<h2 id="org5fa153b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7775011" class="outline-2">
|
||||
<h2 id="org7775011"><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-orgfd56a34" class="outline-3">
|
||||
<h3 id="orgfd56a34"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge40ac93" class="outline-3">
|
||||
<h3 id="orge40ac93"><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-org421b2c5" class="outline-3">
|
||||
<h3 id="org421b2c5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org212742a" class="outline-3">
|
||||
<h3 id="org212742a"><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-org7924574" class="outline-3">
|
||||
<h3 id="org7924574"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org92643f2" class="outline-3">
|
||||
<h3 id="org92643f2"><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-org398d128" class="outline-3">
|
||||
<h3 id="org398d128"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgf42b716" class="outline-3">
|
||||
<h3 id="orgf42b716"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org26b6020" class="outline-3">
|
||||
<h3 id="org26b6020"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgba813eb" class="outline-3">
|
||||
<h3 id="orgba813eb"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgba48239" class="outline-2">
|
||||
<h2 id="orgba48239"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0d60b30" class="outline-2">
|
||||
<h2 id="org0d60b30"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbfbe848" class="outline-3">
|
||||
<h3 id="orgbfbe848"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgd80ae83" class="outline-3">
|
||||
<h3 id="orgd80ae83"><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-orga7cfe85" class="outline-4">
|
||||
<h4 id="orga7cfe85"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org10d2e7d" class="outline-4">
|
||||
<h4 id="org10d2e7d"><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-org67f1729" class="outline-4">
|
||||
<h4 id="org67f1729"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8eec54c" class="outline-4">
|
||||
<h4 id="org8eec54c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4baecc" class="outline-4">
|
||||
<h4 id="orge4baecc"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org59ad912" class="outline-4">
|
||||
<h4 id="org59ad912"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orge088e54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2427396" 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-org6682b75" class="outline-4">
|
||||
<h4 id="org6682b75"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgf95bf61" class="outline-4">
|
||||
<h4 id="orgf95bf61"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org53578c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org295c7a7" 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-org5c525a9" class="outline-4">
|
||||
<h4 id="org5c525a9"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org65226e6" class="outline-4">
|
||||
<h4 id="org65226e6"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ee22ed" class="outline-3">
|
||||
<h3 id="org1ee22ed"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgc8d6240" class="outline-3">
|
||||
<h3 id="orgc8d6240"><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-org60635c6" class="outline-4">
|
||||
<h4 id="org60635c6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgad610b1" class="outline-4">
|
||||
<h4 id="orgad610b1"><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-orgf0b5130" class="outline-4">
|
||||
<h4 id="orgf0b5130"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org8eec570" class="outline-4">
|
||||
<h4 id="org8eec570"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ea0d08" class="outline-4">
|
||||
<h4 id="org1ea0d08"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org88c6b21" class="outline-4">
|
||||
<h4 id="org88c6b21"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgb4a6337" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org549bc9d" 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-org746ce4e" class="outline-4">
|
||||
<h4 id="org746ce4e"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org9c5b6d8" class="outline-4">
|
||||
<h4 id="org9c5b6d8"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org90f6a3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb542033" 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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org240327a">1. Squared distance</a>
|
||||
<li><a href="#orgb515581">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgd49398f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgc09aa13">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2c651e8">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgb4de08d">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02973d9">2. Distance</a>
|
||||
<li><a href="#orgcc21e6d">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org23352ea">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgc42be26">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org92920c9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc903bb3">2.1.2. C header</a></li>
|
||||
<li><a href="#org518686b">2.1.3. Source</a></li>
|
||||
<li><a href="#org1d79c88">2.1.4. Performance</a></li>
|
||||
<li><a href="#org13c54f7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf78b6fa">2.1.2. C header</a></li>
|
||||
<li><a href="#orgcee57c1">2.1.3. Source</a></li>
|
||||
<li><a href="#org4270781">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2470ab">3. Rescaled Distance</a>
|
||||
<li><a href="#org30725bc">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2e505b4">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org93449f0">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7b3cf29">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org17af015">3.1.2. C header</a></li>
|
||||
<li><a href="#orga764563">3.1.3. Source</a></li>
|
||||
<li><a href="#orgc7fbf56">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgfd8a025">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org62392d4">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf94d89c">3.1.3. Source</a></li>
|
||||
<li><a href="#org5183af2">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd0faf7">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org941d941">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org9bc19e0">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgc4b4dc5">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org240327a" class="outline-2">
|
||||
<h2 id="org240327a"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgb515581" class="outline-2">
|
||||
<h2 id="orgb515581"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd49398f" class="outline-3">
|
||||
<h3 id="orgd49398f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgc09aa13" class="outline-3">
|
||||
<h3 id="orgc09aa13"><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="org7c3823e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0a4e7dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c651e8" class="outline-4">
|
||||
<h4 id="org2c651e8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgb4de08d" class="outline-4">
|
||||
<h4 id="orgb4de08d"><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-org02973d9" class="outline-2">
|
||||
<h2 id="org02973d9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgcc21e6d" class="outline-2">
|
||||
<h2 id="orgcc21e6d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org23352ea" class="outline-3">
|
||||
<h3 id="org23352ea"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgc42be26" class="outline-3">
|
||||
<h3 id="orgc42be26"><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="org51b1bc6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb95ea14" 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-org92920c9" class="outline-4">
|
||||
<h4 id="org92920c9"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org13c54f7" class="outline-4">
|
||||
<h4 id="org13c54f7"><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-orgc903bb3" class="outline-4">
|
||||
<h4 id="orgc903bb3"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf78b6fa" class="outline-4">
|
||||
<h4 id="orgf78b6fa"><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-org518686b" class="outline-4">
|
||||
<h4 id="org518686b"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgcee57c1" class="outline-4">
|
||||
<h4 id="orgcee57c1"><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-org1d79c88" class="outline-4">
|
||||
<h4 id="org1d79c88"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4270781" class="outline-4">
|
||||
<h4 id="org4270781"><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-orgb2470ab" class="outline-2">
|
||||
<h2 id="orgb2470ab"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org30725bc" class="outline-2">
|
||||
<h2 id="org30725bc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2e505b4" class="outline-3">
|
||||
<h3 id="org2e505b4"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org93449f0" class="outline-3">
|
||||
<h3 id="org93449f0"><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="org305329d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org020a188" 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-org7b3cf29" class="outline-4">
|
||||
<h4 id="org7b3cf29"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfd8a025" class="outline-4">
|
||||
<h4 id="orgfd8a025"><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-org17af015" class="outline-4">
|
||||
<h4 id="org17af015"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org62392d4" class="outline-4">
|
||||
<h4 id="org62392d4"><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-orga764563" class="outline-4">
|
||||
<h4 id="orga764563"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf94d89c" class="outline-4">
|
||||
<h4 id="orgf94d89c"><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-orgc7fbf56" class="outline-4">
|
||||
<h4 id="orgc7fbf56"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5183af2" class="outline-4">
|
||||
<h4 id="org5183af2"><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-orgdd0faf7" class="outline-2">
|
||||
<h2 id="orgdd0faf7"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org941d941" class="outline-2">
|
||||
<h2 id="org941d941"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9bc19e0" class="outline-3">
|
||||
<h3 id="org9bc19e0"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgc4b4dc5" class="outline-3">
|
||||
<h3 id="orgc4b4dc5"><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="org4c26bde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f49f8c" 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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org76ff0c2">1. Context</a>
|
||||
<li><a href="#orgd9155bc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd13c1d9">1.1. Data structure</a></li>
|
||||
<li><a href="#org758bd16">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga92f31a">1.3. Access functions</a>
|
||||
<li><a href="#orgccef47d">1.1. Data structure</a></li>
|
||||
<li><a href="#org0eaface">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org756880a">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa93dba">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb52d57f">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org7610403">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org8723ddf">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org3946697">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orga9155f5">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3ab150">1.4. Test</a></li>
|
||||
<li><a href="#org136a4c4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe1ac06">2. Computation</a>
|
||||
<li><a href="#orgf087617">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc108877">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgfc03c94">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8f78cd9">2.1.1. Get</a></li>
|
||||
<li><a href="#org196007b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org53601ff">2.1.3. Test</a></li>
|
||||
<li><a href="#org99ba697">2.1.1. Get</a></li>
|
||||
<li><a href="#org805fd5a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9561f2a">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42cde2c">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org9e203ef">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgb275ed8">2.2.1. Get</a></li>
|
||||
<li><a href="#orge87f4c7">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgab1a625">2.2.3. Test</a></li>
|
||||
<li><a href="#orge7abe95">2.2.1. Get</a></li>
|
||||
<li><a href="#orge4730ac">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge4e9a2b">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f950c6">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org0eec18c">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb8689d">2.3.1. Get</a></li>
|
||||
<li><a href="#org7ad3997">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6b94ad3">2.3.3. Test</a></li>
|
||||
<li><a href="#orgd2ab010">2.3.1. Get</a></li>
|
||||
<li><a href="#org952d49f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5b4af2a">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ef3e0c">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org71d4b9c">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc58fd1c">2.4.1. Get</a></li>
|
||||
<li><a href="#org77ae89c">2.4.2. Compute</a></li>
|
||||
<li><a href="#org67a5d34">2.4.3. Test</a></li>
|
||||
<li><a href="#org0401cc6">2.4.1. Get</a></li>
|
||||
<li><a href="#org237f62a">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0af1b4b">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org792ce39">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org9c4f358">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76ff0c2" class="outline-2">
|
||||
<h2 id="org76ff0c2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd9155bc" class="outline-2">
|
||||
<h2 id="orgd9155bc"><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-orgd13c1d9" class="outline-3">
|
||||
<h3 id="orgd13c1d9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgccef47d" class="outline-3">
|
||||
<h3 id="orgccef47d"><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-org758bd16" class="outline-3">
|
||||
<h3 id="org758bd16"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0eaface" class="outline-3">
|
||||
<h3 id="org0eaface"><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-orga92f31a" class="outline-3">
|
||||
<h3 id="orga92f31a"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org756880a" class="outline-3">
|
||||
<h3 id="org756880a"><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-orgaa93dba" class="outline-4">
|
||||
<h4 id="orgaa93dba"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org8723ddf" class="outline-4">
|
||||
<h4 id="org8723ddf"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb52d57f" class="outline-4">
|
||||
<h4 id="orgb52d57f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org3946697" class="outline-4">
|
||||
<h4 id="org3946697"><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-org7610403" class="outline-4">
|
||||
<h4 id="org7610403"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orga9155f5" class="outline-4">
|
||||
<h4 id="orga9155f5"><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-orga3ab150" class="outline-3">
|
||||
<h3 id="orga3ab150"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org136a4c4" class="outline-3">
|
||||
<h3 id="org136a4c4"><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-orgbe1ac06" class="outline-2">
|
||||
<h2 id="orgbe1ac06"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf087617" class="outline-2">
|
||||
<h2 id="orgf087617"><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-orgc108877" class="outline-3">
|
||||
<h3 id="orgc108877"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgfc03c94" class="outline-3">
|
||||
<h3 id="orgfc03c94"><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-org8f78cd9" class="outline-4">
|
||||
<h4 id="org8f78cd9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org99ba697" class="outline-4">
|
||||
<h4 id="org99ba697"><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-org196007b" class="outline-4">
|
||||
<h4 id="org196007b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org805fd5a" class="outline-4">
|
||||
<h4 id="org805fd5a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc2c7d18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f75e6d" 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-org53601ff" class="outline-4">
|
||||
<h4 id="org53601ff"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9561f2a" class="outline-4">
|
||||
<h4 id="org9561f2a"><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-org42cde2c" class="outline-3">
|
||||
<h3 id="org42cde2c"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org9e203ef" class="outline-3">
|
||||
<h3 id="org9e203ef"><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-orgb275ed8" class="outline-4">
|
||||
<h4 id="orgb275ed8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge7abe95" class="outline-4">
|
||||
<h4 id="orge7abe95"><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-orge87f4c7" class="outline-4">
|
||||
<h4 id="orge87f4c7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge4730ac" class="outline-4">
|
||||
<h4 id="orge4730ac"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org923afc8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61011dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab1a625" class="outline-4">
|
||||
<h4 id="orgab1a625"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orge4e9a2b" class="outline-4">
|
||||
<h4 id="orge4e9a2b"><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-org4f950c6" class="outline-3">
|
||||
<h3 id="org4f950c6"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org0eec18c" class="outline-3">
|
||||
<h3 id="org0eec18c"><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-orgfb8689d" class="outline-4">
|
||||
<h4 id="orgfb8689d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd2ab010" class="outline-4">
|
||||
<h4 id="orgd2ab010"><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-org7ad3997" class="outline-4">
|
||||
<h4 id="org7ad3997"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org952d49f" class="outline-4">
|
||||
<h4 id="org952d49f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org6f33477" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5796877" 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-org6b94ad3" class="outline-4">
|
||||
<h4 id="org6b94ad3"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org5b4af2a" class="outline-4">
|
||||
<h4 id="org5b4af2a"><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-org0ef3e0c" class="outline-3">
|
||||
<h3 id="org0ef3e0c"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org71d4b9c" class="outline-3">
|
||||
<h3 id="org71d4b9c"><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-orgc58fd1c" class="outline-4">
|
||||
<h4 id="orgc58fd1c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org0401cc6" class="outline-4">
|
||||
<h4 id="org0401cc6"><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-org77ae89c" class="outline-4">
|
||||
<h4 id="org77ae89c"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org237f62a" class="outline-4">
|
||||
<h4 id="org237f62a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgab96ef9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge78e205" 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-org67a5d34" class="outline-4">
|
||||
<h4 id="org67a5d34"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0af1b4b" class="outline-4">
|
||||
<h4 id="org0af1b4b"><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-org792ce39" class="outline-3">
|
||||
<h3 id="org792ce39"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org9c4f358" class="outline-3">
|
||||
<h3 id="org9c4f358"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org671f3b3">-</a></li>
|
||||
<li><a href="#org617ba3f">1. Decoding errors</a></li>
|
||||
<li><a href="#org9987ce0">2. Data structure in context</a></li>
|
||||
<li><a href="#org375dc46">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgf20dd11">4. Get the error</a></li>
|
||||
<li><a href="#org4d271ec">5. Failing</a></li>
|
||||
<li><a href="#orge820f9c">6. Last error</a>
|
||||
<li><a href="#orge0e5a5d">-</a></li>
|
||||
<li><a href="#org15b5a5c">1. Decoding errors</a></li>
|
||||
<li><a href="#org3217885">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb557e8f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgbfc801a">4. Get the error</a></li>
|
||||
<li><a href="#org2d065b7">5. Failing</a></li>
|
||||
<li><a href="#org9b6fc5a">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5f76a1">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgf1dadc6">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42c614f">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgfe9d6e0">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org5fcd431">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgc4c5302">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org671f3b3" class="outline-2">
|
||||
<h2 id="org671f3b3">-</h2>
|
||||
<div class="outline-text-2" id="text-org671f3b3">
|
||||
<div id="outline-container-orge0e5a5d" class="outline-2">
|
||||
<h2 id="orge0e5a5d">-</h2>
|
||||
<div class="outline-text-2" id="text-orge0e5a5d">
|
||||
<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="orgcd34723"><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="orgd7aef12"><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="org7ea67af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org54759d2" 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-org617ba3f" class="outline-2">
|
||||
<h2 id="org617ba3f"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org15b5a5c" class="outline-2">
|
||||
<h2 id="org15b5a5c"><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-org9987ce0" class="outline-2">
|
||||
<h2 id="org9987ce0"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org3217885" class="outline-2">
|
||||
<h2 id="org3217885"><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-org375dc46" class="outline-2">
|
||||
<h2 id="org375dc46"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgb557e8f" class="outline-2">
|
||||
<h2 id="orgb557e8f"><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-orgf20dd11" class="outline-2">
|
||||
<h2 id="orgf20dd11"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgbfc801a" class="outline-2">
|
||||
<h2 id="orgbfc801a"><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-org4d271ec" class="outline-2">
|
||||
<h2 id="org4d271ec"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org2d065b7" class="outline-2">
|
||||
<h2 id="org2d065b7"><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-orge820f9c" class="outline-2">
|
||||
<h2 id="orge820f9c"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org9b6fc5a" class="outline-2">
|
||||
<h2 id="org9b6fc5a"><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-orgd5f76a1" class="outline-3">
|
||||
<h3 id="orgd5f76a1"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgf1dadc6" class="outline-3">
|
||||
<h3 id="orgf1dadc6"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42c614f" class="outline-2">
|
||||
<h2 id="org42c614f"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgfe9d6e0" class="outline-2">
|
||||
<h2 id="orgfe9d6e0"><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-org5fcd431" class="outline-3">
|
||||
<h3 id="org5fcd431"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgc4c5302" class="outline-3">
|
||||
<h3 id="orgc4c5302"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org742e255">1. Python</a>
|
||||
<li><a href="#org873aefd">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgad4b206">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgeaeec77">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5daa7d0">2. Fortran</a>
|
||||
<li><a href="#org2dd1349">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org1f7c481">2.1. Checking errors</a></li>
|
||||
<li><a href="#org8c30d11">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgd39451a">2.1. Checking errors</a></li>
|
||||
<li><a href="#org3c81284">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org742e255" class="outline-2">
|
||||
<h2 id="org742e255"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org873aefd" class="outline-2">
|
||||
<h2 id="org873aefd"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgad4b206" class="outline-3">
|
||||
<h3 id="orgad4b206"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgeaeec77" class="outline-3">
|
||||
<h3 id="orgeaeec77"><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-org5daa7d0" class="outline-2">
|
||||
<h2 id="org5daa7d0"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org2dd1349" class="outline-2">
|
||||
<h2 id="org2dd1349"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1f7c481" class="outline-3">
|
||||
<h3 id="org1f7c481"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgd39451a" class="outline-3">
|
||||
<h3 id="orgd39451a"><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="org2114673"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orga3078fa"><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-org8c30d11" class="outline-3">
|
||||
<h3 id="org8c30d11"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org3c81284" class="outline-3">
|
||||
<h3 id="org3c81284"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#orgf212290">1. Context</a>
|
||||
<li><a href="#org8096008">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4d0260e">1.1. Data structure</a></li>
|
||||
<li><a href="#org11491be">1.2. Access functions</a></li>
|
||||
<li><a href="#org31295b1">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb7ffcd8">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6227f2c">2. Computation</a>
|
||||
<li><a href="#org09e0225">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8ca9b2c">2.1. Kinetic energy</a>
|
||||
<li><a href="#org8c9544c">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd5c668">2.1.1. Get</a></li>
|
||||
<li><a href="#orge81f388">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfac877a">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgbdcca1f">2.1.4. Test</a></li>
|
||||
<li><a href="#org11feb1b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc80df0d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgcc37524">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9ffb79e">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org522fac4">2.2. Potential energy</a>
|
||||
<li><a href="#org9b16de6">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf17a096">2.2.1. Get</a></li>
|
||||
<li><a href="#org19c858f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org071095b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge19a450">2.2.4. Test</a></li>
|
||||
<li><a href="#org58d50b1">2.2.1. Get</a></li>
|
||||
<li><a href="#org7139060">2.2.2. Provide</a></li>
|
||||
<li><a href="#org82d5784">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgded9e81">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf66e75">2.3. Local energy</a>
|
||||
<li><a href="#orgc98d3fc">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc0d2c2">2.3.1. Get</a></li>
|
||||
<li><a href="#org6927446">2.3.2. Provide</a></li>
|
||||
<li><a href="#org869c25a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org3772e11">2.3.4. Test</a></li>
|
||||
<li><a href="#org8cf5a62">2.3.1. Get</a></li>
|
||||
<li><a href="#org06c6326">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9da1dbb">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgd53b1fd">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf43a16c">2.4. Drift vector</a>
|
||||
<li><a href="#org32b905d">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org5a75a31">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfc3536b">2.4.2. Provide</a></li>
|
||||
<li><a href="#org527d246">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org22962ef">2.4.4. Test</a></li>
|
||||
<li><a href="#org8c6fe1e">2.4.1. Get</a></li>
|
||||
<li><a href="#org867cf73">2.4.2. Provide</a></li>
|
||||
<li><a href="#org8706b97">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge6b39c0">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-orgf212290" class="outline-2">
|
||||
<h2 id="orgf212290"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8096008" class="outline-2">
|
||||
<h2 id="org8096008"><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-org4d0260e" class="outline-3">
|
||||
<h3 id="org4d0260e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org31295b1" class="outline-3">
|
||||
<h3 id="org31295b1"><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-org11491be" class="outline-3">
|
||||
<h3 id="org11491be"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb7ffcd8" class="outline-3">
|
||||
<h3 id="orgb7ffcd8"><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-org6227f2c" class="outline-2">
|
||||
<h2 id="org6227f2c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org09e0225" class="outline-2">
|
||||
<h2 id="org09e0225"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8ca9b2c" class="outline-3">
|
||||
<h3 id="org8ca9b2c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org8c9544c" class="outline-3">
|
||||
<h3 id="org8c9544c"><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-orgdd5c668" class="outline-4">
|
||||
<h4 id="orgdd5c668"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org11feb1b" class="outline-4">
|
||||
<h4 id="org11feb1b"><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-orge81f388" class="outline-4">
|
||||
<h4 id="orge81f388"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc80df0d" class="outline-4">
|
||||
<h4 id="orgc80df0d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfac877a" class="outline-4">
|
||||
<h4 id="orgfac877a"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgcc37524" class="outline-4">
|
||||
<h4 id="orgcc37524"><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="org372a443" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38b947b" 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-orgbdcca1f" class="outline-4">
|
||||
<h4 id="orgbdcca1f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org9ffb79e" class="outline-4">
|
||||
<h4 id="org9ffb79e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org522fac4" class="outline-3">
|
||||
<h3 id="org522fac4"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org9b16de6" class="outline-3">
|
||||
<h3 id="org9b16de6"><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-orgf17a096" class="outline-4">
|
||||
<h4 id="orgf17a096"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org58d50b1" class="outline-4">
|
||||
<h4 id="org58d50b1"><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-org19c858f" class="outline-4">
|
||||
<h4 id="org19c858f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7139060" class="outline-4">
|
||||
<h4 id="org7139060"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org071095b" class="outline-4">
|
||||
<h4 id="org071095b"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org82d5784" class="outline-4">
|
||||
<h4 id="org82d5784"><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="org1701775" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4638a98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge19a450" class="outline-4">
|
||||
<h4 id="orge19a450"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgded9e81" class="outline-4">
|
||||
<h4 id="orgded9e81"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdf66e75" class="outline-3">
|
||||
<h3 id="orgdf66e75"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgc98d3fc" class="outline-3">
|
||||
<h3 id="orgc98d3fc"><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-orgbc0d2c2" class="outline-4">
|
||||
<h4 id="orgbc0d2c2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8cf5a62" class="outline-4">
|
||||
<h4 id="org8cf5a62"><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-org6927446" class="outline-4">
|
||||
<h4 id="org6927446"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org06c6326" class="outline-4">
|
||||
<h4 id="org06c6326"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org869c25a" class="outline-4">
|
||||
<h4 id="org869c25a"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org9da1dbb" class="outline-4">
|
||||
<h4 id="org9da1dbb"><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="orgd3f59f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf50fce5" 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-org3772e11" class="outline-4">
|
||||
<h4 id="org3772e11"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgd53b1fd" class="outline-4">
|
||||
<h4 id="orgd53b1fd"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf43a16c" class="outline-3">
|
||||
<h3 id="orgf43a16c"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org32b905d" class="outline-3">
|
||||
<h3 id="org32b905d"><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-org5a75a31" class="outline-4">
|
||||
<h4 id="org5a75a31"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8c6fe1e" class="outline-4">
|
||||
<h4 id="org8c6fe1e"><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-orgfc3536b" class="outline-4">
|
||||
<h4 id="orgfc3536b"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org867cf73" class="outline-4">
|
||||
<h4 id="org867cf73"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org527d246" class="outline-4">
|
||||
<h4 id="org527d246"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org8706b97" class="outline-4">
|
||||
<h4 id="org8706b97"><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="org2efc0a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org230d2d1" 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-org22962ef" class="outline-4">
|
||||
<h4 id="org22962ef"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orge6b39c0" class="outline-4">
|
||||
<h4 id="orge6b39c0"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org8b4e4f5">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org3e99a5a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgb81d272">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org9df5851">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgab6a99b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org934c96a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3587aef">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb8d4c46">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b4e4f5" class="outline-2">
|
||||
<h2 id="org8b4e4f5"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgab6a99b" class="outline-2">
|
||||
<h2 id="orgab6a99b"><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-org3e99a5a" class="outline-2">
|
||||
<h2 id="org3e99a5a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org934c96a" class="outline-2">
|
||||
<h2 id="org934c96a"><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-orgb81d272" class="outline-2">
|
||||
<h2 id="orgb81d272"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org3587aef" class="outline-2">
|
||||
<h2 id="org3587aef"><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
|
||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9df5851" class="outline-2">
|
||||
<h2 id="org9df5851"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgb8d4c46" class="outline-2">
|
||||
<h2 id="orgb8d4c46"><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
|
||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org1f1b912">1. Context</a>
|
||||
<li><a href="#orgfa455aa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6f7b8a7">1.1. Data structure</a></li>
|
||||
<li><a href="#org10ed314">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgf3bf93a">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org05498f8">1.4. Access functions</a>
|
||||
<li><a href="#org2f082f2">1.1. Data structure</a></li>
|
||||
<li><a href="#org5fe1978">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgaf9cf7f">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org8ab2323">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2eef28">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgd9bcd8a">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga40e1c1">1.5. Update</a>
|
||||
<li><a href="#org15365f2">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org265ba50">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org6430b2a">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93f7c45">2. Computation</a>
|
||||
<li><a href="#orgd5404d6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6c28cd9">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org880ce10">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org770659f">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org1151015">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org5be71c8">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf647f39">2.2.2. Provide</a></li>
|
||||
<li><a href="#org05b984b">2.2.3. Compute</a></li>
|
||||
<li><a href="#org4bdf78e">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgaf52fe7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcbd2876">2.2.2. Provide</a></li>
|
||||
<li><a href="#org92cb324">2.2.3. Compute</a></li>
|
||||
<li><a href="#org0294439">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1595589">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgdd6e13f">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgef2108b">2.3.1. Get</a></li>
|
||||
<li><a href="#org641bdb2">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgdc3e323">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgec5fb34">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org52e795c">2.3.1. Get</a></li>
|
||||
<li><a href="#orga6e6236">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8bb9c38">2.3.3. Compute</a></li>
|
||||
<li><a href="#org40cc0e4">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8e7e840">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgfcdb58b">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe04b71">2.4.1. Compute</a></li>
|
||||
<li><a href="#orga3d4c71">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orgf4a2465">2.4.1. Compute</a></li>
|
||||
<li><a href="#org6117ff3">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org944c45c">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org82c16f0">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0d8424">2.5.1. Compute</a></li>
|
||||
<li><a href="#org18e361b">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgf7ff739">2.5.1. Compute</a></li>
|
||||
<li><a href="#orga36c4bc">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a82892">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org974c251">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgd74b4b3">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org6ed976e">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6af80f">2.7. Test</a></li>
|
||||
<li><a href="#org9b59c28">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f1b912" class="outline-2">
|
||||
<h2 id="org1f1b912"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgfa455aa" class="outline-2">
|
||||
<h2 id="orgfa455aa"><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-org6f7b8a7" class="outline-3">
|
||||
<h3 id="org6f7b8a7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2f082f2" class="outline-3">
|
||||
<h3 id="org2f082f2"><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-org10ed314" class="outline-3">
|
||||
<h3 id="org10ed314"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5fe1978" class="outline-3">
|
||||
<h3 id="org5fe1978"><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-orgf3bf93a" class="outline-3">
|
||||
<h3 id="orgf3bf93a"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgaf9cf7f" class="outline-3">
|
||||
<h3 id="orgaf9cf7f"><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-org05498f8" class="outline-3">
|
||||
<h3 id="org05498f8"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org8ab2323" class="outline-3">
|
||||
<h3 id="org8ab2323"><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-orgb2eef28" class="outline-4">
|
||||
<h4 id="orgb2eef28"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgd9bcd8a" class="outline-4">
|
||||
<h4 id="orgd9bcd8a"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga40e1c1" class="outline-3">
|
||||
<h3 id="orga40e1c1"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org15365f2" class="outline-3">
|
||||
<h3 id="org15365f2"><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-org265ba50" class="outline-4">
|
||||
<h4 id="org265ba50"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6430b2a" class="outline-4">
|
||||
<h4 id="org6430b2a"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93f7c45" class="outline-2">
|
||||
<h2 id="org93f7c45"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd5404d6" class="outline-2">
|
||||
<h2 id="orgd5404d6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6c28cd9" class="outline-3">
|
||||
<h3 id="org6c28cd9"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org770659f" class="outline-3">
|
||||
<h3 id="org770659f"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org880ce10" class="outline-3">
|
||||
<h3 id="org880ce10"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org1151015" class="outline-3">
|
||||
<h3 id="org1151015"><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-org5be71c8" class="outline-4">
|
||||
<h4 id="org5be71c8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgaf52fe7" class="outline-4">
|
||||
<h4 id="orgaf52fe7"><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-orgf647f39" class="outline-4">
|
||||
<h4 id="orgf647f39"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcbd2876" class="outline-4">
|
||||
<h4 id="orgcbd2876"><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-org05b984b" class="outline-4">
|
||||
<h4 id="org05b984b"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org92cb324" class="outline-4">
|
||||
<h4 id="org92cb324"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org64dfe3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org17c57fe" 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-org4bdf78e" class="outline-4">
|
||||
<h4 id="org4bdf78e"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org0294439" class="outline-4">
|
||||
<h4 id="org0294439"><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-org1595589" class="outline-3">
|
||||
<h3 id="org1595589"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgdd6e13f" class="outline-3">
|
||||
<h3 id="orgdd6e13f"><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-orgef2108b" class="outline-4">
|
||||
<h4 id="orgef2108b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org52e795c" class="outline-4">
|
||||
<h4 id="org52e795c"><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-org641bdb2" class="outline-4">
|
||||
<h4 id="org641bdb2"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orga6e6236" class="outline-4">
|
||||
<h4 id="orga6e6236"><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-orgdc3e323" class="outline-4">
|
||||
<h4 id="orgdc3e323"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org8bb9c38" class="outline-4">
|
||||
<h4 id="org8bb9c38"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgff09356" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga31177e" 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-orgec5fb34" class="outline-4">
|
||||
<h4 id="orgec5fb34"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org40cc0e4" class="outline-4">
|
||||
<h4 id="org40cc0e4"><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-org8e7e840" class="outline-3">
|
||||
<h3 id="org8e7e840"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgfcdb58b" class="outline-3">
|
||||
<h3 id="orgfcdb58b"><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-orgbe04b71" class="outline-4">
|
||||
<h4 id="orgbe04b71"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orgf4a2465" class="outline-4">
|
||||
<h4 id="orgf4a2465"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgf6646a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb212716" 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-orga3d4c71" class="outline-4">
|
||||
<h4 id="orga3d4c71"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6117ff3" class="outline-4">
|
||||
<h4 id="org6117ff3"><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-org944c45c" class="outline-3">
|
||||
<h3 id="org944c45c"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org82c16f0" class="outline-3">
|
||||
<h3 id="org82c16f0"><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-orgd0d8424" class="outline-4">
|
||||
<h4 id="orgd0d8424"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgf7ff739" class="outline-4">
|
||||
<h4 id="orgf7ff739"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orga1c31fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe44b09" 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-org18e361b" class="outline-4">
|
||||
<h4 id="org18e361b"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga36c4bc" class="outline-4">
|
||||
<h4 id="orga36c4bc"><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-org6a82892" class="outline-3">
|
||||
<h3 id="org6a82892"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org974c251" class="outline-3">
|
||||
<h3 id="org974c251"><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-orgd74b4b3" class="outline-4">
|
||||
<h4 id="orgd74b4b3"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6ed976e" class="outline-4">
|
||||
<h4 id="org6ed976e"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6af80f" class="outline-3">
|
||||
<h3 id="orge6af80f"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org9b59c28" class="outline-3">
|
||||
<h3 id="org9b59c28"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org6230ccd">1. Context</a>
|
||||
<li><a href="#org51227da">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4eed01b">1.1. Data structure</a></li>
|
||||
<li><a href="#org39b2de1">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdf8270f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org16cac83">1.4. Test</a></li>
|
||||
<li><a href="#orgc12c036">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd0dbe5b">1.2. Access functions</a></li>
|
||||
<li><a href="#orga5d7320">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf89c7bb">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9d75b0">2. Computation</a>
|
||||
<li><a href="#org0ddc82e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org670c317">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org9e5828e">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7160ed">2.1.1. Get</a></li>
|
||||
<li><a href="#orgec1bf7f">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdba67b3">2.1.3. Test</a></li>
|
||||
<li><a href="#org9fc9322">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb051e8b">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdeb80a0">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org091ee94">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgdec3a6d">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org07049b7">2.2.1. Get</a></li>
|
||||
<li><a href="#org49519b5">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgee5d1c0">2.2.3. Test</a></li>
|
||||
<li><a href="#org6a97607">2.2.1. Get</a></li>
|
||||
<li><a href="#orge360331">2.2.2. Compute</a></li>
|
||||
<li><a href="#org012a6c8">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-org6230ccd" class="outline-2">
|
||||
<h2 id="org6230ccd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org51227da" class="outline-2">
|
||||
<h2 id="org51227da"><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-org4eed01b" class="outline-3">
|
||||
<h3 id="org4eed01b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc12c036" class="outline-3">
|
||||
<h3 id="orgc12c036"><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-org39b2de1" class="outline-3">
|
||||
<h3 id="org39b2de1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd0dbe5b" class="outline-3">
|
||||
<h3 id="orgd0dbe5b"><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-orgdf8270f" class="outline-3">
|
||||
<h3 id="orgdf8270f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga5d7320" class="outline-3">
|
||||
<h3 id="orga5d7320"><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-org16cac83" class="outline-3">
|
||||
<h3 id="org16cac83"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf89c7bb" class="outline-3">
|
||||
<h3 id="orgf89c7bb"><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-orgb9d75b0" class="outline-2">
|
||||
<h2 id="orgb9d75b0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0ddc82e" class="outline-2">
|
||||
<h2 id="org0ddc82e"><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-org670c317" class="outline-3">
|
||||
<h3 id="org670c317"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org9e5828e" class="outline-3">
|
||||
<h3 id="org9e5828e"><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-orgf7160ed" class="outline-4">
|
||||
<h4 id="orgf7160ed"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9fc9322" class="outline-4">
|
||||
<h4 id="org9fc9322"><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-orgec1bf7f" class="outline-4">
|
||||
<h4 id="orgec1bf7f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb051e8b" class="outline-4">
|
||||
<h4 id="orgb051e8b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1228c91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7326603" 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-orgdba67b3" class="outline-4">
|
||||
<h4 id="orgdba67b3"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgdeb80a0" class="outline-4">
|
||||
<h4 id="orgdeb80a0"><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-org091ee94" class="outline-3">
|
||||
<h3 id="org091ee94"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgdec3a6d" class="outline-3">
|
||||
<h3 id="orgdec3a6d"><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-org07049b7" class="outline-4">
|
||||
<h4 id="org07049b7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6a97607" class="outline-4">
|
||||
<h4 id="org6a97607"><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-org49519b5" class="outline-4">
|
||||
<h4 id="org49519b5"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge360331" class="outline-4">
|
||||
<h4 id="orge360331"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org2c17157" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org362685d" 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-orgee5d1c0" class="outline-4">
|
||||
<h4 id="orgee5d1c0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org012a6c8" class="outline-4">
|
||||
<h4 id="org012a6c8"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org45ad0ee">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3a1dfb6">2. Precision</a></li>
|
||||
<li><a href="#org5645d66">3. Range</a></li>
|
||||
<li><a href="#org0e040e0">4. Helper functions</a></li>
|
||||
<li><a href="#orgee2b7f1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org9eda7c8">2. Precision</a></li>
|
||||
<li><a href="#orgac10957">3. Range</a></li>
|
||||
<li><a href="#org3c2e27c">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45ad0ee" class="outline-2">
|
||||
<h2 id="org45ad0ee"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgee2b7f1" class="outline-2">
|
||||
<h2 id="orgee2b7f1"><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="org7898dce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc506202" 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-org3a1dfb6" class="outline-2">
|
||||
<h2 id="org3a1dfb6"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org9eda7c8" class="outline-2">
|
||||
<h2 id="org9eda7c8"><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-org5645d66" class="outline-2">
|
||||
<h2 id="org5645d66"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgac10957" class="outline-2">
|
||||
<h2 id="orgac10957"><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-org0e040e0" class="outline-2">
|
||||
<h2 id="org0e040e0"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org3c2e27c" class="outline-2">
|
||||
<h2 id="org3c2e27c"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#orgce6f2e8">1. Context</a>
|
||||
<li><a href="#org863d864">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6b5460b">1.1. Data structure</a></li>
|
||||
<li><a href="#org6ebed48">1.2. Access functions</a>
|
||||
<li><a href="#org735b639">1.1. Data structure</a></li>
|
||||
<li><a href="#org7ebcf10">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org65f30e3">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org215422a">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgd282dc1">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org88b122d">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b022bb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org984e48c">1.4. Test</a></li>
|
||||
<li><a href="#orga18f314">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0e0863b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce6f2e8" class="outline-2">
|
||||
<h2 id="orgce6f2e8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org863d864" class="outline-2">
|
||||
<h2 id="org863d864"><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-org6b5460b" class="outline-3">
|
||||
<h3 id="org6b5460b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org735b639" class="outline-3">
|
||||
<h3 id="org735b639"><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-org6ebed48" class="outline-3">
|
||||
<h3 id="org6ebed48"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7ebcf10" class="outline-3">
|
||||
<h3 id="org7ebcf10"><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-org65f30e3" class="outline-4">
|
||||
<h4 id="org65f30e3"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgd282dc1" class="outline-4">
|
||||
<h4 id="orgd282dc1"><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-org215422a" class="outline-4">
|
||||
<h4 id="org215422a"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org88b122d" class="outline-4">
|
||||
<h4 id="org88b122d"><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-org2b022bb" class="outline-3">
|
||||
<h3 id="org2b022bb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga18f314" class="outline-3">
|
||||
<h3 id="orga18f314"><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-org984e48c" class="outline-3">
|
||||
<h3 id="org984e48c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org0e0863b" class="outline-3">
|
||||
<h3 id="org0e0863b"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:26 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org53d7b9e">1. Headers</a></li>
|
||||
<li><a href="#org6f2d7cb">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org3b17293">1. Headers</a></li>
|
||||
<li><a href="#org0664e80">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd34a2c0">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orge1f7a87">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5aa0b18">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org3019e7c">2.1.2. API</a></li>
|
||||
<li><a href="#orgd98d526">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org7133d92">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgf76f40a">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org0406dc0">2.1.2. API</a></li>
|
||||
<li><a href="#org1a27f64">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org49ea957">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org7bf19eb">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgc5ac1fb">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbddb3ca">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org584d9a9">2.1.6. C sources</a></li>
|
||||
<li><a href="#org910a520">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1baaa1c">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgc556255">2.1.9. Tests</a></li>
|
||||
<li><a href="#org50411d3">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org02d3bfe">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgcbc896d">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1fdb5ae">2.1.8. Performance</a></li>
|
||||
<li><a href="#org3034838">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d79b89">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org4890212">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org3dc13d6">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org703a0c5">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf1e86dd">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgeab274c">3.1.2. API</a></li>
|
||||
<li><a href="#org7f96e9b">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org769710a">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org1914c97">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgeda0cc9">3.1.2. API</a></li>
|
||||
<li><a href="#org8bfa980">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orge1fc84c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge2cf663">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgd49f4f9">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org108710f">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2a9c32f">3.1.6. C sources</a></li>
|
||||
<li><a href="#org93f64b3">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd0b7a1e">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgb33ed1e">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org373dc41">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgb04c572">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga0931d1">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbedd88b">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org0edb75c">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org0126120">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org384a669">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9ac33aa">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org1bf0e2f">4.1.2. API</a></li>
|
||||
<li><a href="#org6da8aa5">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc38a9e4">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org911377c">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orga3bfcfb">4.1.2. API</a></li>
|
||||
<li><a href="#org318a456">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org7db4cae">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge9e3cb9">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgd89f805">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15943e3">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfa8f211">4.1.6. C source</a></li>
|
||||
<li><a href="#orgcfa0936">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4327e53">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org43f7cd0">4.1.9. Test</a></li>
|
||||
<li><a href="#orgdb637cf">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdab9d9e">4.1.6. C source</a></li>
|
||||
<li><a href="#org512be3e">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org920f5b9">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org01c26db">4.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91dd9fd">5. End of files</a></li>
|
||||
<li><a href="#org614c5f0">5. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53d7b9e" class="outline-2">
|
||||
<h2 id="org53d7b9e"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org3b17293" class="outline-2">
|
||||
<h2 id="org3b17293"><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-org6f2d7cb" class="outline-2">
|
||||
<h2 id="org6f2d7cb"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org0664e80" class="outline-2">
|
||||
<h2 id="org0664e80"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd34a2c0" class="outline-3">
|
||||
<h3 id="orgd34a2c0"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orge1f7a87" class="outline-3">
|
||||
<h3 id="orge1f7a87"><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-org5aa0b18" class="outline-4">
|
||||
<h4 id="org5aa0b18"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf76f40a" class="outline-4">
|
||||
<h4 id="orgf76f40a"><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-org3019e7c" class="outline-4">
|
||||
<h4 id="org3019e7c"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org0406dc0" class="outline-4">
|
||||
<h4 id="org0406dc0"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0447f07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org580447f" 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-orgd98d526" class="outline-4">
|
||||
<h4 id="orgd98d526"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org1a27f64" class="outline-4">
|
||||
<h4 id="org1a27f64"><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-org7133d92" class="outline-4">
|
||||
<h4 id="org7133d92"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org49ea957" class="outline-4">
|
||||
<h4 id="org49ea957"><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-org7bf19eb" class="outline-5">
|
||||
<h5 id="org7bf19eb"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgc5ac1fb" class="outline-5">
|
||||
<h5 id="orgc5ac1fb"><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-orgbddb3ca" class="outline-4">
|
||||
<h4 id="orgbddb3ca"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org50411d3" class="outline-4">
|
||||
<h4 id="org50411d3"><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-org584d9a9" class="outline-4">
|
||||
<h4 id="org584d9a9"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org02d3bfe" class="outline-4">
|
||||
<h4 id="org02d3bfe"><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="org0a57254"><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="org8712b5f"><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="orgaf2aca3"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgfdf900e"><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="org0c284b8"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orga5c494f"><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-org910a520" class="outline-4">
|
||||
<h4 id="org910a520"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgcbc896d" class="outline-4">
|
||||
<h4 id="orgcbc896d"><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-org1baaa1c" class="outline-4">
|
||||
<h4 id="org1baaa1c"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org1fdb5ae" class="outline-4">
|
||||
<h4 id="org1fdb5ae"><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-orgc556255" class="outline-4">
|
||||
<h4 id="orgc556255"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org3034838" class="outline-4">
|
||||
<h4 id="org3034838"><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-org7d79b89" class="outline-2">
|
||||
<h2 id="org7d79b89"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org4890212" class="outline-2">
|
||||
<h2 id="org4890212"><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-org3dc13d6" class="outline-3">
|
||||
<h3 id="org3dc13d6"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org703a0c5" class="outline-3">
|
||||
<h3 id="org703a0c5"><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-orgf1e86dd" class="outline-4">
|
||||
<h4 id="orgf1e86dd"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org1914c97" class="outline-4">
|
||||
<h4 id="org1914c97"><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-orgeab274c" class="outline-4">
|
||||
<h4 id="orgeab274c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgeda0cc9" class="outline-4">
|
||||
<h4 id="orgeda0cc9"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org0910612" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdcc25d0" 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-org7f96e9b" class="outline-4">
|
||||
<h4 id="org7f96e9b"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org8bfa980" class="outline-4">
|
||||
<h4 id="org8bfa980"><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-org769710a" class="outline-4">
|
||||
<h4 id="org769710a"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge1fc84c" class="outline-4">
|
||||
<h4 id="orge1fc84c"><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-orge2cf663" class="outline-5">
|
||||
<h5 id="orge2cf663"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd49f4f9" class="outline-5">
|
||||
<h5 id="orgd49f4f9"><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-org108710f" class="outline-4">
|
||||
<h4 id="org108710f"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb33ed1e" class="outline-4">
|
||||
<h4 id="orgb33ed1e"><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-org2a9c32f" class="outline-4">
|
||||
<h4 id="org2a9c32f"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org373dc41" class="outline-4">
|
||||
<h4 id="org373dc41"><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="orgb68e754"><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="org32a2bc0"><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="orgd3dbd19"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd653f30"><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="org8fe1a31"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org51a8ada"><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-org93f64b3" class="outline-4">
|
||||
<h4 id="org93f64b3"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgb04c572" class="outline-4">
|
||||
<h4 id="orgb04c572"><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-orgd0b7a1e" class="outline-4">
|
||||
<h4 id="orgd0b7a1e"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga0931d1" class="outline-4">
|
||||
<h4 id="orga0931d1"><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-orgbedd88b" class="outline-2">
|
||||
<h2 id="orgbedd88b"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org0edb75c" class="outline-2">
|
||||
<h2 id="org0edb75c"><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-org0126120" class="outline-3">
|
||||
<h3 id="org0126120"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org384a669" class="outline-3">
|
||||
<h3 id="org384a669"><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-org9ac33aa" class="outline-4">
|
||||
<h4 id="org9ac33aa"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org911377c" class="outline-4">
|
||||
<h4 id="org911377c"><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-org1bf0e2f" class="outline-4">
|
||||
<h4 id="org1bf0e2f"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orga3bfcfb" class="outline-4">
|
||||
<h4 id="orga3bfcfb"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org4650bca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5dcb31b" 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-org6da8aa5" class="outline-4">
|
||||
<h4 id="org6da8aa5"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org318a456" class="outline-4">
|
||||
<h4 id="org318a456"><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-orgc38a9e4" class="outline-4">
|
||||
<h4 id="orgc38a9e4"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org7db4cae" class="outline-4">
|
||||
<h4 id="org7db4cae"><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-orge9e3cb9" class="outline-5">
|
||||
<h5 id="orge9e3cb9"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd89f805" class="outline-5">
|
||||
<h5 id="orgd89f805"><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-org15943e3" class="outline-4">
|
||||
<h4 id="org15943e3"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgdb637cf" class="outline-4">
|
||||
<h4 id="orgdb637cf"><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-orgfa8f211" class="outline-4">
|
||||
<h4 id="orgfa8f211"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgdab9d9e" class="outline-4">
|
||||
<h4 id="orgdab9d9e"><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="org4a11049"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org097b148"><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-orgcfa0936" class="outline-4">
|
||||
<h4 id="orgcfa0936"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org512be3e" class="outline-4">
|
||||
<h4 id="org512be3e"><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-org4327e53" class="outline-4">
|
||||
<h4 id="org4327e53"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org920f5b9" class="outline-4">
|
||||
<h4 id="org920f5b9"><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-org43f7cd0" class="outline-4">
|
||||
<h4 id="org43f7cd0"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div id="outline-container-org01c26db" class="outline-4">
|
||||
<h4 id="org01c26db"><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-org91dd9fd" class="outline-2">
|
||||
<h2 id="org91dd9fd"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div id="outline-container-org614c5f0" class="outline-2">
|
||||
<h2 id="org614c5f0"><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: 2023-05-02 Tue 12:26</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org73edc62">1. CHBrClF</a>
|
||||
<li><a href="#orgc8ebbec">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org13c7039">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0dc777a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org24daf14">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgcddf258">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org1a40b33">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4963635">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org2dc9069">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org7bf9170">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7426daf">2. N2</a>
|
||||
<li><a href="#org8c861c0">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orge809ba9">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb437196">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgf1a40dc">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org8bf31f6">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7671b8a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgfc13f81">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73edc62" class="outline-2">
|
||||
<h2 id="org73edc62"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgc8ebbec" class="outline-2">
|
||||
<h2 id="orgc8ebbec"><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-org13c7039" class="outline-3">
|
||||
<h3 id="org13c7039"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org1a40b33" class="outline-3">
|
||||
<h3 id="org1a40b33"><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-org0dc777a" class="outline-3">
|
||||
<h3 id="org0dc777a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org4963635" class="outline-3">
|
||||
<h3 id="org4963635"><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-org24daf14" class="outline-3">
|
||||
<h3 id="org24daf14"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org2dc9069" class="outline-3">
|
||||
<h3 id="org2dc9069"><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-orgcddf258" class="outline-3">
|
||||
<h3 id="orgcddf258"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org7bf9170" class="outline-3">
|
||||
<h3 id="org7bf9170"><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-org7426daf" class="outline-2">
|
||||
<h2 id="org7426daf"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org8c861c0" class="outline-2">
|
||||
<h2 id="org8c861c0"><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-orge809ba9" class="outline-3">
|
||||
<h3 id="orge809ba9"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org8bf31f6" class="outline-3">
|
||||
<h3 id="org8bf31f6"><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-orgb437196" class="outline-3">
|
||||
<h3 id="orgb437196"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org7671b8a" class="outline-3">
|
||||
<h3 id="org7671b8a"><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-orgf1a40dc" class="outline-3">
|
||||
<h3 id="orgf1a40dc"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgfc13f81" class="outline-3">
|
||||
<h3 id="orgfc13f81"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:25 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org197aee5">1. Local functions</a>
|
||||
<li><a href="#org85335a9">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9b787af">1.1. Open file</a></li>
|
||||
<li><a href="#org3884659">1.2. Electron</a></li>
|
||||
<li><a href="#org0bdb072">1.3. Nucleus</a>
|
||||
<li><a href="#orgd5e27b4">1.1. Open file</a></li>
|
||||
<li><a href="#org465dd0b">1.2. Electron</a></li>
|
||||
<li><a href="#org24c8e4e">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org12efe06">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org119c67d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgba5bc52">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orga4c00cd">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org9221789">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org1657432">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81ac7bd">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org8be9aa2">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org41419ac">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgee4080f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org85bd6f1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org6c88bce">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org4fb336d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc45e8ac">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1c0a5f4">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org777fd6b">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orga9e986c">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgca5cec3">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org17d3d15">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc4223af">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgd34dd3d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb66d19c">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org833c23c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf77921f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb3687df">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org21eeb5f">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgc8ff137">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org1e12823">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8ac5664">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgda1bf45">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org7e85186">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org7533ecb">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org460fc3b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb9b52aa">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org1e6c97c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org7e18ba7">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org164a0fb">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org4f0a24a">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4603d9">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgb37a3c2">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org9016b5d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge5185c5">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6274677">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge04329e">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46e4cfd">2. Read everything</a></li>
|
||||
<li><a href="#orgee8962f">3. Test</a>
|
||||
<li><a href="#orgebf6cc2">2. Read everything</a></li>
|
||||
<li><a href="#org9239206">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgf639621">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org1f401fc">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org49557ee">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org9f74882">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org3ddbc9e">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orge4211f5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4672ea2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org5a3043a">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-org197aee5" class="outline-2">
|
||||
<h2 id="org197aee5"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org85335a9" class="outline-2">
|
||||
<h2 id="org85335a9"><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-org9b787af" class="outline-3">
|
||||
<h3 id="org9b787af"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgd5e27b4" class="outline-3">
|
||||
<h3 id="orgd5e27b4"><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-org3884659" class="outline-3">
|
||||
<h3 id="org3884659"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org465dd0b" class="outline-3">
|
||||
<h3 id="org465dd0b"><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-org0bdb072" class="outline-3">
|
||||
<h3 id="org0bdb072"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org24c8e4e" class="outline-3">
|
||||
<h3 id="org24c8e4e"><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-org12efe06" class="outline-4">
|
||||
<h4 id="org12efe06"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orga4c00cd" class="outline-4">
|
||||
<h4 id="orga4c00cd"><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-org119c67d" class="outline-4">
|
||||
<h4 id="org119c67d"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org9221789" class="outline-4">
|
||||
<h4 id="org9221789"><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-orgba5bc52" class="outline-4">
|
||||
<h4 id="orgba5bc52"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org1657432" class="outline-4">
|
||||
<h4 id="org1657432"><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-org81ac7bd" class="outline-3">
|
||||
<h3 id="org81ac7bd"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org8be9aa2" class="outline-3">
|
||||
<h3 id="org8be9aa2"><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-org41419ac" class="outline-4">
|
||||
<h4 id="org41419ac"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org833c23c" class="outline-4">
|
||||
<h4 id="org833c23c"><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-orgee4080f" class="outline-4">
|
||||
<h4 id="orgee4080f"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgf77921f" class="outline-4">
|
||||
<h4 id="orgf77921f"><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-org85bd6f1" class="outline-4">
|
||||
<h4 id="org85bd6f1"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgb3687df" class="outline-4">
|
||||
<h4 id="orgb3687df"><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-org6c88bce" class="outline-4">
|
||||
<h4 id="org6c88bce"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org21eeb5f" class="outline-4">
|
||||
<h4 id="org21eeb5f"><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-org4fb336d" class="outline-4">
|
||||
<h4 id="org4fb336d"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgc8ff137" class="outline-4">
|
||||
<h4 id="orgc8ff137"><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-orgc45e8ac" class="outline-4">
|
||||
<h4 id="orgc45e8ac"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org1e12823" class="outline-4">
|
||||
<h4 id="org1e12823"><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-org1c0a5f4" class="outline-4">
|
||||
<h4 id="org1c0a5f4"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org8ac5664" class="outline-4">
|
||||
<h4 id="org8ac5664"><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-org777fd6b" class="outline-4">
|
||||
<h4 id="org777fd6b"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgda1bf45" class="outline-4">
|
||||
<h4 id="orgda1bf45"><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-orga9e986c" class="outline-4">
|
||||
<h4 id="orga9e986c"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org7e85186" class="outline-4">
|
||||
<h4 id="org7e85186"><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-orgca5cec3" class="outline-4">
|
||||
<h4 id="orgca5cec3"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org7533ecb" class="outline-4">
|
||||
<h4 id="org7533ecb"><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-org17d3d15" class="outline-4">
|
||||
<h4 id="org17d3d15"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org460fc3b" class="outline-4">
|
||||
<h4 id="org460fc3b"><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-orgc4223af" class="outline-4">
|
||||
<h4 id="orgc4223af"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgb9b52aa" class="outline-4">
|
||||
<h4 id="orgb9b52aa"><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-orgd34dd3d" class="outline-4">
|
||||
<h4 id="orgd34dd3d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org1e6c97c" class="outline-4">
|
||||
<h4 id="org1e6c97c"><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-orgb66d19c" class="outline-4">
|
||||
<h4 id="orgb66d19c"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org7e18ba7" class="outline-4">
|
||||
<h4 id="org7e18ba7"><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-org164a0fb" class="outline-3">
|
||||
<h3 id="org164a0fb"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org4f0a24a" class="outline-3">
|
||||
<h3 id="org4f0a24a"><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-orgb4603d9" class="outline-4">
|
||||
<h4 id="orgb4603d9"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org9016b5d" class="outline-4">
|
||||
<h4 id="org9016b5d"><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-orgb37a3c2" class="outline-4">
|
||||
<h4 id="orgb37a3c2"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orge5185c5" class="outline-4">
|
||||
<h4 id="orge5185c5"><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-org6274677" class="outline-3">
|
||||
<h3 id="org6274677"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orge04329e" class="outline-3">
|
||||
<h3 id="orge04329e"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org46e4cfd" class="outline-2">
|
||||
<h2 id="org46e4cfd"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgebf6cc2" class="outline-2">
|
||||
<h2 id="orgebf6cc2"><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-orgee8962f" class="outline-2">
|
||||
<h2 id="orgee8962f"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org9239206" class="outline-2">
|
||||
<h2 id="org9239206"><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-orgf639621" class="outline-4">
|
||||
<h4 id="orgf639621"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org3ddbc9e" class="outline-4">
|
||||
<h4 id="org3ddbc9e"><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-org1f401fc" class="outline-4">
|
||||
<h4 id="org1f401fc"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orge4211f5" class="outline-4">
|
||||
<h4 id="orge4211f5"><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-org49557ee" class="outline-4">
|
||||
<h4 id="org49557ee"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org4672ea2" class="outline-4">
|
||||
<h4 id="org4672ea2"><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-org9f74882" class="outline-4">
|
||||
<h4 id="org9f74882"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org5a3043a" class="outline-4">
|
||||
<h4 id="org5a3043a"><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: 2023-05-02 Tue 12:25</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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>
|
||||
<!-- 2023-05-02 Tue 12:26 -->
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<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="#org17643e7">1. Verificarlo probes</a>
|
||||
<li><a href="#org549763c">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org35558c0">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge7d86d7">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org414ec33">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgbb28a1a">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orge9f0add">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga2af519">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc2afc2c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org2a6c52f">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgbe854ef">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orge78f358">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="#orgaf1df8f">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orge2627a6">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17643e7" class="outline-2">
|
||||
<h2 id="org17643e7"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org549763c" class="outline-2">
|
||||
<h2 id="org549763c"><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-org35558c0" class="outline-3">
|
||||
<h3 id="org35558c0"><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-orga2af519" class="outline-3">
|
||||
<h3 id="orga2af519"><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-orge7d86d7" class="outline-3">
|
||||
<h3 id="orge7d86d7"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgc2afc2c" class="outline-3">
|
||||
<h3 id="orgc2afc2c"><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-org414ec33" class="outline-3">
|
||||
<h3 id="org414ec33"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org2a6c52f" class="outline-3">
|
||||
<h3 id="org2a6c52f"><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-orgbb28a1a" class="outline-3">
|
||||
<h3 id="orgbb28a1a"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgbe854ef" class="outline-3">
|
||||
<h3 id="orgbe854ef"><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-orge9f0add" class="outline-3">
|
||||
<h3 id="orge9f0add"><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-orge78f358" class="outline-3">
|
||||
<h3 id="orge78f358"><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-orgaf1df8f" class="outline-2">
|
||||
<h2 id="orgaf1df8f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orge2627a6" class="outline-2">
|
||||
<h2 id="orge2627a6"><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: 2023-05-02 Tue 12:26</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</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