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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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<!-- 2023-11-30 Thu 11:57 -->
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<!-- 2023-11-30 Thu 18:15 -->
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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: 2023-11-30 Thu 11:57</p>
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||||
<p class="date">Created: 2023-11-30 Thu 18:15</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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<!-- 2023-11-30 Thu 11:57 -->
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<!-- 2023-11-30 Thu 18:15 -->
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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="#org0096fa7">1. Installing QMCkl</a>
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||||
<li><a href="#org59354f7">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgff14be5">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgd5fb3ad">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org3809739">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgdb45e8f">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
|
||||
<li><a href="#org7215d0d">2. Using QMCkl</a></li>
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||||
<li><a href="#org64823dd">3. Developing in QMCkl</a>
|
||||
<li><a href="#orge559a2e">2. Using QMCkl</a></li>
|
||||
<li><a href="#org592df36">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orga8dd435">3.1. Literate programming</a></li>
|
||||
<li><a href="#org33e82fb">3.2. Source code editing</a></li>
|
||||
<li><a href="#org08580ec">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orge973d1e">3.4. Coding rules</a></li>
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||||
<li><a href="#org68dba8a">3.5. Design of the library</a></li>
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||||
<li><a href="#org6f4988e">3.6. Naming conventions</a></li>
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||||
<li><a href="#org9697d1e">3.7. Application programming interface</a></li>
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||||
<li><a href="#org8ee2a35">3.8. Global state</a></li>
|
||||
<li><a href="#org15d128c">3.9. Headers</a></li>
|
||||
<li><a href="#org83bb9ce">3.10. Low-level functions</a></li>
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||||
<li><a href="#org05110f9">3.11. High-level functions</a></li>
|
||||
<li><a href="#org30f585d">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orge815be8">3.13. Algorithms</a></li>
|
||||
<li><a href="#org52014b1">3.1. Literate programming</a></li>
|
||||
<li><a href="#org5cfc8a8">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgf315444">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org24eb7de">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgb841074">3.5. Design of the library</a></li>
|
||||
<li><a href="#org7c16213">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org44bff69">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgdd5436f">3.8. Global state</a></li>
|
||||
<li><a href="#orgfeab5b7">3.9. Headers</a></li>
|
||||
<li><a href="#org18b0b4f">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org1701be2">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgb0e3298">3.12. Numerical precision</a></li>
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||||
<li><a href="#orgd89e7ca">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-org0096fa7" class="outline-2">
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||||
<h2 id="org0096fa7"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org59354f7" class="outline-2">
|
||||
<h2 id="org59354f7"><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-orgff14be5" class="outline-3">
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||||
<h3 id="orgff14be5"><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-org3809739" class="outline-3">
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||||
<h3 id="org3809739"><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-orgd5fb3ad" class="outline-3">
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||||
<h3 id="orgd5fb3ad"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgdb45e8f" class="outline-3">
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||||
<h3 id="orgdb45e8f"><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-org7215d0d" class="outline-2">
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<h2 id="org7215d0d"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orge559a2e" class="outline-2">
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<h2 id="orge559a2e"><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-org64823dd" class="outline-2">
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<h2 id="org64823dd"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org592df36" class="outline-2">
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||||
<h2 id="org592df36"><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-orga8dd435" class="outline-3">
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<h3 id="orga8dd435"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org52014b1" class="outline-3">
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||||
<h3 id="org52014b1"><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-org33e82fb" class="outline-3">
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<h3 id="org33e82fb"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org5cfc8a8" class="outline-3">
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||||
<h3 id="org5cfc8a8"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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||||
<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org08580ec" class="outline-3">
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||||
<h3 id="org08580ec"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orgf315444" class="outline-3">
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<h3 id="orgf315444"><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-orge973d1e" class="outline-3">
|
||||
<h3 id="orge973d1e"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org24eb7de" class="outline-3">
|
||||
<h3 id="org24eb7de"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org68dba8a" class="outline-3">
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||||
<h3 id="org68dba8a"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgb841074" class="outline-3">
|
||||
<h3 id="orgb841074"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org6f4988e" class="outline-3">
|
||||
<h3 id="org6f4988e"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org7c16213" class="outline-3">
|
||||
<h3 id="org7c16213"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<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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||||
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||||
<div id="outline-container-org9697d1e" class="outline-3">
|
||||
<h3 id="org9697d1e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org44bff69" class="outline-3">
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||||
<h3 id="org44bff69"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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||||
</div>
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</div>
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<div id="outline-container-org8ee2a35" class="outline-3">
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||||
<h3 id="org8ee2a35"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgdd5436f" class="outline-3">
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||||
<h3 id="orgdd5436f"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org9980334">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org91b91d2">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
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||||
</div>
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||||
<div id="outline-container-org15d128c" class="outline-3">
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||||
<h3 id="org15d128c"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-orgfeab5b7" class="outline-3">
|
||||
<h3 id="orgfeab5b7"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83bb9ce" class="outline-3">
|
||||
<h3 id="org83bb9ce"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org18b0b4f" class="outline-3">
|
||||
<h3 id="org18b0b4f"><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="#org9980334"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org91b91d2"><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-org05110f9" class="outline-3">
|
||||
<h3 id="org05110f9"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org1701be2" class="outline-3">
|
||||
<h3 id="org1701be2"><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-org30f585d" class="outline-3">
|
||||
<h3 id="org30f585d"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgb0e3298" class="outline-3">
|
||||
<h3 id="orgb0e3298"><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="#org9980334"><code>context</code></a> variable.
|
||||
specified in the <a href="#org91b91d2"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge815be8" class="outline-3">
|
||||
<h3 id="orge815be8"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgd89e7ca" class="outline-3">
|
||||
<h3 id="orgd89e7ca"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1760685">1. Introduction</a></li>
|
||||
<li><a href="#org4cab87a">2. Context</a>
|
||||
<li><a href="#org5081315">1. Introduction</a></li>
|
||||
<li><a href="#orga337025">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3c256e5">2.1. Constant data</a>
|
||||
<li><a href="#orge74753e">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org78ae725">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org768ac23">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9e4e197">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org63cc178">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb0635b9">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc238c56">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc8c9c4">2.1.2. Access functions</a>
|
||||
<li><a href="#org5c05ff4">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2c1d16a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1afc3ca">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org5bc2c46">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6cec143">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7065eef">2.2. Computed data</a>
|
||||
<li><a href="#org7b8eec0">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org997d4e6">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga147499">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orge6174dc">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgc87d99e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgbda6e2f">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org6ef0407">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde6c9e2">3. Radial part</a>
|
||||
<li><a href="#org25a518f">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0eaa228">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org188ece1">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org7439f9d">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org0b26fc2">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org7e1161f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgb0db339">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69dce9b">4. Polynomial part</a>
|
||||
<li><a href="#org4274f23">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgc52febc">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge216ff1">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgba6b33c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org92d7897">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5588d0">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org7ace495">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6d093a">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orge848b45">5.2. Values only</a>
|
||||
<li><a href="#orgee35001">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org9349910">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgcedb4fa">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org4778c4e">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4f8ae9f">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org64a47f5">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org442e065">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org1326a7d">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5bc2fc5">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org0049ac6">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org628de59">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org03beb3f">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org9f4e541">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgd383c11">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgf4c075d">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orga4b8da4">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1760685" class="outline-2">
|
||||
<h2 id="org1760685"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org5081315" class="outline-2">
|
||||
<h2 id="org5081315"><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
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cab87a" class="outline-2">
|
||||
<h2 id="org4cab87a"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orga337025" class="outline-2">
|
||||
<h2 id="orga337025"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3c256e5" class="outline-3">
|
||||
<h3 id="org3c256e5"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orge74753e" class="outline-3">
|
||||
<h3 id="orge74753e"><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="orgb809504" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e345ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org2961f37"><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="org047e59c"><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>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgf96ed51"><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="org4894c02"><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>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78ae725" class="outline-4">
|
||||
<h4 id="org78ae725"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org768ac23" class="outline-4">
|
||||
<h4 id="org768ac23"><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="#org4cab87a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga337025">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e4e197" class="outline-5">
|
||||
<h5 id="org9e4e197"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb0635b9" class="outline-5">
|
||||
<h5 id="orgb0635b9"><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
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63cc178" class="outline-5">
|
||||
<h5 id="org63cc178"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc238c56" class="outline-5">
|
||||
<h5 id="orgc238c56"><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>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc8c9c4" class="outline-4">
|
||||
<h4 id="orgcc8c9c4"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org5c05ff4" class="outline-4">
|
||||
<h4 id="org5c05ff4"><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="#org4cab87a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga337025">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c1d16a" class="outline-5">
|
||||
<h5 id="org2c1d16a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org5bc2c46" class="outline-5">
|
||||
<h5 id="org5bc2c46"><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>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1afc3ca" class="outline-5">
|
||||
<h5 id="org1afc3ca"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6cec143" class="outline-5">
|
||||
<h5 id="org6cec143"><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>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7065eef" class="outline-3">
|
||||
<h3 id="org7065eef"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org7b8eec0" class="outline-3">
|
||||
<h3 id="org7b8eec0"><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:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org997d4e6" class="outline-4">
|
||||
<h4 id="org997d4e6"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgc87d99e" class="outline-4">
|
||||
<h4 id="orgc87d99e"><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
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga147499" class="outline-4">
|
||||
<h4 id="orga147499"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgbda6e2f" class="outline-4">
|
||||
<h4 id="orgbda6e2f"><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:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6174dc" class="outline-4">
|
||||
<h4 id="orge6174dc"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org6ef0407" class="outline-4">
|
||||
<h4 id="org6ef0407"><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>
|
||||
@ -1556,7 +1556,7 @@ 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="#org188ece1">3.2</a>.
|
||||
See section <a href="#org7e1161f">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org188ece1">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org7439f9d">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgb0db339">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org7439f9d">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="#orgd5588d0">5</a>.
|
||||
See section <a href="#org7ace495">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ 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="#orgd5588d0">5</a>.
|
||||
the current coordinates. See section <a href="#org7ace495">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde6c9e2" class="outline-2">
|
||||
<h2 id="orgde6c9e2"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org25a518f" class="outline-2">
|
||||
<h2 id="org25a518f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0eaa228" class="outline-3">
|
||||
<h3 id="org0eaa228"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org0b26fc2" class="outline-3">
|
||||
<h3 id="org0b26fc2"><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
|
||||
@ -1806,10 +1806,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org188ece1" class="outline-3">
|
||||
<h3 id="org188ece1"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org7e1161f" class="outline-3">
|
||||
<h3 id="org7e1161f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgc29f3d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7defe24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1971,10 +1971,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7439f9d" class="outline-3">
|
||||
<h3 id="org7439f9d"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgb0db339" class="outline-3">
|
||||
<h3 id="orgb0db339"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org7ebe926" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8080fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2230,8 +2230,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69dce9b" class="outline-2">
|
||||
<h2 id="org69dce9b"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org4274f23" class="outline-2">
|
||||
<h2 id="org4274f23"><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
|
||||
@ -2251,8 +2251,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc52febc" class="outline-3">
|
||||
<h3 id="orgc52febc"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgba6b33c" class="outline-3">
|
||||
<h3 id="orgba6b33c"><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>
|
||||
@ -2264,7 +2264,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org8c9879f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5dd0e38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2407,8 +2407,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge216ff1" class="outline-3">
|
||||
<h3 id="orge216ff1"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org92d7897" class="outline-3">
|
||||
<h3 id="org92d7897"><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 \(\mathbf{R}_i\)
|
||||
@ -2453,7 +2453,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgc6243a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org973a503" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3248,12 +3248,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5588d0" class="outline-2">
|
||||
<h2 id="orgd5588d0"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org7ace495" class="outline-2">
|
||||
<h2 id="org7ace495"><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-orgf6d093a" class="outline-3">
|
||||
<h3 id="orgf6d093a"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-orgee35001" class="outline-3">
|
||||
<h3 id="orgee35001"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3420,14 +3420,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge848b45" class="outline-3">
|
||||
<h3 id="orge848b45"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org9349910" class="outline-3">
|
||||
<h3 id="org9349910"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcedb4fa" class="outline-4">
|
||||
<h4 id="orgcedb4fa"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org64a47f5" class="outline-4">
|
||||
<h4 id="org64a47f5"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org61114db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f3d806" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3667,10 +3667,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4778c4e" class="outline-4">
|
||||
<h4 id="org4778c4e"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org442e065" class="outline-4">
|
||||
<h4 id="org442e065"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgd7e5ccc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1195f28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3828,8 +3828,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f8ae9f" class="outline-4">
|
||||
<h4 id="org4f8ae9f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org1326a7d" class="outline-4">
|
||||
<h4 id="org1326a7d"><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_value_doc</span> (
|
||||
@ -3878,14 +3878,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bc2fc5" class="outline-3">
|
||||
<h3 id="org5bc2fc5"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org0049ac6" class="outline-3">
|
||||
<h3 id="org0049ac6"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-org628de59" class="outline-4">
|
||||
<h4 id="org628de59"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgd383c11" class="outline-4">
|
||||
<h4 id="orgd383c11"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org24ee806" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgde5ad49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4153,10 +4153,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03beb3f" class="outline-4">
|
||||
<h4 id="org03beb3f"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf4c075d" class="outline-4">
|
||||
<h4 id="orgf4c075d"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org0e26b8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa9c192" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4315,8 +4315,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9f4e541" class="outline-4">
|
||||
<h4 id="org9f4e541"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orga4b8da4" class="outline-4">
|
||||
<h4 id="orga4b8da4"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<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> (
|
||||
@ -4368,7 +4368,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9dbd330">-</a></li>
|
||||
<li><a href="#org989a9f6">1. Data types</a>
|
||||
<li><a href="#org71fdbc5">-</a></li>
|
||||
<li><a href="#org7fc010a">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb6de68">1.1. Vector</a></li>
|
||||
<li><a href="#org43e9943">1.2. Matrix</a></li>
|
||||
<li><a href="#org018c212">1.3. Tensor</a></li>
|
||||
<li><a href="#org7d3b4d4">1.4. Reshaping</a>
|
||||
<li><a href="#org1e1d150">1.1. Vector</a></li>
|
||||
<li><a href="#org923e613">1.2. Matrix</a></li>
|
||||
<li><a href="#orge2581a0">1.3. Tensor</a></li>
|
||||
<li><a href="#org097b898">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org6434e2b">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgada7be4">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgee579e1">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgac644f6">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org953ea18">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org26027e2">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org957dd86">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga9d6c51">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org1364b51">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgaf14aa9">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgf45cce9">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgf0e85c3">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb39ed5b">1.5. Access macros</a></li>
|
||||
<li><a href="#org05ccb0e">1.6. Set all elements</a>
|
||||
<li><a href="#org156f22c">1.5. Access macros</a></li>
|
||||
<li><a href="#org453dffb">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgbffce72">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgb248ebe">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb27074c">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgfbcd531">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgd2c3721">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org9e054ad">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb250189">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org8f923e4">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org4947267">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org66c28be">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87c790e">2. Matrix operations</a>
|
||||
<li><a href="#org48f431b">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2e49b7">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgc04d613">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org85888c2">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org2f7d942">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org79ff38c">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org592f0e1">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org5d733c0">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org9987bef">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgbd6ac75">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga12e50b">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org60c0baa">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgd5a609b">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6407dab">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org3b5df23">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7dd9521">3. Utilities</a></li>
|
||||
<li><a href="#org6130c41">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dbd330" class="outline-2">
|
||||
<h2 id="org9dbd330">-</h2>
|
||||
<div class="outline-text-2" id="text-org9dbd330">
|
||||
<div id="outline-container-org71fdbc5" class="outline-2">
|
||||
<h2 id="org71fdbc5">-</h2>
|
||||
<div class="outline-text-2" id="text-org71fdbc5">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org989a9f6" class="outline-2">
|
||||
<h2 id="org989a9f6"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org7fc010a" class="outline-2">
|
||||
<h2 id="org7fc010a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgcb6de68" class="outline-3">
|
||||
<h3 id="orgcb6de68"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org1e1d150" class="outline-3">
|
||||
<h3 id="org1e1d150"><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">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43e9943" class="outline-3">
|
||||
<h3 id="org43e9943"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org923e613" class="outline-3">
|
||||
<h3 id="org923e613"><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">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org018c212" class="outline-3">
|
||||
<h3 id="org018c212"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orge2581a0" class="outline-3">
|
||||
<h3 id="orge2581a0"><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">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d3b4d4" class="outline-3">
|
||||
<h3 id="org7d3b4d4"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org097b898" class="outline-3">
|
||||
<h3 id="org097b898"><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-org6434e2b" class="outline-4">
|
||||
<h4 id="org6434e2b"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org957dd86" class="outline-4">
|
||||
<h4 id="org957dd86"><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>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgada7be4" class="outline-4">
|
||||
<h4 id="orgada7be4"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orga9d6c51" class="outline-4">
|
||||
<h4 id="orga9d6c51"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee579e1" class="outline-4">
|
||||
<h4 id="orgee579e1"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org1364b51" class="outline-4">
|
||||
<h4 id="org1364b51"><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>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac644f6" class="outline-4">
|
||||
<h4 id="orgac644f6"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgaf14aa9" class="outline-4">
|
||||
<h4 id="orgaf14aa9"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org953ea18" class="outline-4">
|
||||
<h4 id="org953ea18"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgf45cce9" class="outline-4">
|
||||
<h4 id="orgf45cce9"><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>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26027e2" class="outline-4">
|
||||
<h4 id="org26027e2"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgf0e85c3" class="outline-4">
|
||||
<h4 id="orgf0e85c3"><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>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb39ed5b" class="outline-3">
|
||||
<h3 id="orgb39ed5b"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org156f22c" class="outline-3">
|
||||
<h3 id="org156f22c"><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
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05ccb0e" class="outline-3">
|
||||
<h3 id="org05ccb0e"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org453dffb" class="outline-3">
|
||||
<h3 id="org453dffb"><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-orgbffce72" class="outline-4">
|
||||
<h4 id="orgbffce72"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgfbcd531" class="outline-4">
|
||||
<h4 id="orgfbcd531"><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>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb248ebe" class="outline-4">
|
||||
<h4 id="orgb248ebe"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgd2c3721" class="outline-4">
|
||||
<h4 id="orgd2c3721"><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>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb27074c" class="outline-4">
|
||||
<h4 id="orgb27074c"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org9e054ad" class="outline-4">
|
||||
<h4 id="org9e054ad"><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>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb250189" class="outline-3">
|
||||
<h3 id="orgb250189"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org4947267" class="outline-3">
|
||||
<h3 id="org4947267"><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>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f923e4" class="outline-3">
|
||||
<h3 id="org8f923e4"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org66c28be" class="outline-3">
|
||||
<h3 id="org66c28be"><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>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87c790e" class="outline-2">
|
||||
<h2 id="org87c790e"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org48f431b" class="outline-2">
|
||||
<h2 id="org48f431b"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb2e49b7" class="outline-3">
|
||||
<h3 id="orgb2e49b7"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org592f0e1" class="outline-3">
|
||||
<h3 id="org592f0e1"><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:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgbb71b8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5824d51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc04d613" class="outline-3">
|
||||
<h3 id="orgc04d613"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org5d733c0" class="outline-3">
|
||||
<h3 id="org5d733c0"><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>
|
||||
@ -1062,7 +1062,7 @@ 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="org2925d6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ddc698" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85888c2" class="outline-3">
|
||||
<h3 id="org85888c2"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org9987bef" class="outline-3">
|
||||
<h3 id="org9987bef"><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:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org816f85a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8c8993" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f7d942" class="outline-3">
|
||||
<h3 id="org2f7d942"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgbd6ac75" class="outline-3">
|
||||
<h3 id="orgbd6ac75"><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
|
||||
@ -1374,7 +1374,7 @@ 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="org6c6ea79" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org54566fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79ff38c" class="outline-3">
|
||||
<h3 id="org79ff38c"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orga12e50b" class="outline-3">
|
||||
<h3 id="orga12e50b"><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>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org9df1e29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9789bf5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60c0baa" class="outline-4">
|
||||
<h4 id="org60c0baa"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgd5a609b" class="outline-4">
|
||||
<h4 id="orgd5a609b"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6407dab" class="outline-3">
|
||||
<h3 id="org6407dab"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org3b5df23" class="outline-3">
|
||||
<h3 id="org3b5df23"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dd9521" class="outline-2">
|
||||
<h2 id="org7dd9521"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org6130c41" class="outline-2">
|
||||
<h2 id="org6130c41"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#orgfba408b">1. Context handling</a>
|
||||
<li><a href="#org800f6d7">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org52696b8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcc0193f">1.2. Creation</a></li>
|
||||
<li><a href="#orgd2b0f9a">1.3. Locking</a></li>
|
||||
<li><a href="#orge1bfea5">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orge9a696d">1.5. Destroy</a></li>
|
||||
<li><a href="#org3b362fd">1.1. Data structure</a></li>
|
||||
<li><a href="#org0a6af24">1.2. Creation</a></li>
|
||||
<li><a href="#orgfcc1b03">1.3. Locking</a></li>
|
||||
<li><a href="#org72c01f5">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf316511">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfba408b" class="outline-2">
|
||||
<h2 id="orgfba408b"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org800f6d7" class="outline-2">
|
||||
<h2 id="org800f6d7"><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="orgf001437"><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="org4088252"><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-org52696b8" class="outline-3">
|
||||
<h3 id="org52696b8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3b362fd" class="outline-3">
|
||||
<h3 id="org3b362fd"><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="#orgcc0193f"><code>qmckl_context_create</code></a> <a href="#orge9a696d"><code>qmckl_context_destroy</code></a> and <a href="#orge1bfea5"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org0a6af24"><code>qmckl_context_create</code></a> <a href="#orgf316511"><code>qmckl_context_destroy</code></a> and <a href="#org72c01f5"><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-orgcc0193f" class="outline-3">
|
||||
<h3 id="orgcc0193f"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org0a6af24" class="outline-3">
|
||||
<h3 id="org0a6af24"><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-orgd2b0f9a" class="outline-3">
|
||||
<h3 id="orgd2b0f9a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgfcc1b03" class="outline-3">
|
||||
<h3 id="orgfcc1b03"><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-orge1bfea5" class="outline-3">
|
||||
<h3 id="orge1bfea5"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org72c01f5" class="outline-3">
|
||||
<h3 id="org72c01f5"><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-orge9a696d" class="outline-3">
|
||||
<h3 id="orge9a696d"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgf316511" class="outline-3">
|
||||
<h3 id="orgf316511"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#orga2943a4">1. Context</a>
|
||||
<li><a href="#orgc5bf56c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org89b629c">1.1. Data structure</a></li>
|
||||
<li><a href="#orga31f663">1.2. Access functions</a></li>
|
||||
<li><a href="#org513d69d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7176cb1">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org23c01fa">1.5. Test</a></li>
|
||||
<li><a href="#orgd23242f">1.1. Data structure</a></li>
|
||||
<li><a href="#org293643b">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdcfb839">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org36d0a13">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org7e1ea6e">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41a58bb">2. Computation</a>
|
||||
<li><a href="#orga18e5eb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org65f0449">2.1. Determinant matrix</a>
|
||||
<li><a href="#org69e39a5">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4749c4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc7ceae7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org8f47dc7">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd1164dc">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgbff2c07">2.1.5. Test</a></li>
|
||||
<li><a href="#orgda4a52a">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfc9af14">2.1.2. Provide</a></li>
|
||||
<li><a href="#org725c239">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd61364f">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org63d651b">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9371057">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org2587eef">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2894ae">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfb99e8c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org009df09">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgca3f433">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orga4cb5bc">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf60ac3b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org66f6a2c">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org39a0c21">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-orga2943a4" class="outline-2">
|
||||
<h2 id="orga2943a4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc5bf56c" class="outline-2">
|
||||
<h2 id="orgc5bf56c"><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-org89b629c" class="outline-3">
|
||||
<h3 id="org89b629c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd23242f" class="outline-3">
|
||||
<h3 id="orgd23242f"><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-orga31f663" class="outline-3">
|
||||
<h3 id="orga31f663"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org293643b" class="outline-3">
|
||||
<h3 id="org293643b"><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-org513d69d" class="outline-3">
|
||||
<h3 id="org513d69d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdcfb839" class="outline-3">
|
||||
<h3 id="orgdcfb839"><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-org7176cb1" class="outline-3">
|
||||
<h3 id="org7176cb1"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org36d0a13" class="outline-3">
|
||||
<h3 id="org36d0a13"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org23c01fa" class="outline-3">
|
||||
<h3 id="org23c01fa"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org7e1ea6e" class="outline-3">
|
||||
<h3 id="org7e1ea6e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org41a58bb" class="outline-2">
|
||||
<h2 id="org41a58bb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga18e5eb" class="outline-2">
|
||||
<h2 id="orga18e5eb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org65f0449" class="outline-3">
|
||||
<h3 id="org65f0449"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org69e39a5" class="outline-3">
|
||||
<h3 id="org69e39a5"><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-orgd4749c4" class="outline-4">
|
||||
<h4 id="orgd4749c4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgda4a52a" class="outline-4">
|
||||
<h4 id="orgda4a52a"><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-orgc7ceae7" class="outline-4">
|
||||
<h4 id="orgc7ceae7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfc9af14" class="outline-4">
|
||||
<h4 id="orgfc9af14"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f47dc7" class="outline-4">
|
||||
<h4 id="org8f47dc7"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org725c239" class="outline-4">
|
||||
<h4 id="org725c239"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgce13391" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae032af" 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-orgd1164dc" class="outline-4">
|
||||
<h4 id="orgd1164dc"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgd61364f" class="outline-4">
|
||||
<h4 id="orgd61364f"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org230abc6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c5743e" 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-orgbff2c07" class="outline-4">
|
||||
<h4 id="orgbff2c07"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org63d651b" class="outline-4">
|
||||
<h4 id="org63d651b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9371057" class="outline-3">
|
||||
<h3 id="org9371057"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org2587eef" class="outline-3">
|
||||
<h3 id="org2587eef"><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-orgb2894ae" class="outline-4">
|
||||
<h4 id="orgb2894ae"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga4cb5bc" class="outline-4">
|
||||
<h4 id="orga4cb5bc"><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-orgfb99e8c" class="outline-4">
|
||||
<h4 id="orgfb99e8c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf60ac3b" class="outline-4">
|
||||
<h4 id="orgf60ac3b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org009df09" class="outline-4">
|
||||
<h4 id="org009df09"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org66f6a2c" class="outline-4">
|
||||
<h4 id="org66f6a2c"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org738cbc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f1c280" 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-orgca3f433" class="outline-4">
|
||||
<h4 id="orgca3f433"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org39a0c21" class="outline-4">
|
||||
<h4 id="org39a0c21"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgfc870fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge213705" 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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#orgcb76ad9">1. Squared distance</a>
|
||||
<li><a href="#org6c0b9ae">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org35388e6">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org0ceca93">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1cc2de0">1.1.1. Performance</a></li>
|
||||
<li><a href="#org1cc46f5">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8e3400">2. Distance</a>
|
||||
<li><a href="#org96b9969">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0018462">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org8a0a0cb">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org50946e3">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbb3477e">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdd3ef57">2.1.3. Source</a></li>
|
||||
<li><a href="#orgdae3644">2.1.4. Performance</a></li>
|
||||
<li><a href="#org9c56de5">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org10d2f58">2.1.2. C header</a></li>
|
||||
<li><a href="#org0fef4bb">2.1.3. Source</a></li>
|
||||
<li><a href="#org31aedba">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org57e2f6a">3. Rescaled Distance</a>
|
||||
<li><a href="#org306d696">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2b3133f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgad61d7e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6bff07c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0329bbc">3.1.2. C header</a></li>
|
||||
<li><a href="#org65b33c3">3.1.3. Source</a></li>
|
||||
<li><a href="#org56c2355">3.1.4. Performance</a></li>
|
||||
<li><a href="#org3cf4e82">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org2360ce2">3.1.2. C header</a></li>
|
||||
<li><a href="#org598a552">3.1.3. Source</a></li>
|
||||
<li><a href="#org4856ee9">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7db0408">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org587a85b">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org6b74fd2">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org4915dd3">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb76ad9" class="outline-2">
|
||||
<h2 id="orgcb76ad9"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org6c0b9ae" class="outline-2">
|
||||
<h2 id="org6c0b9ae"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org35388e6" class="outline-3">
|
||||
<h3 id="org35388e6"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org0ceca93" class="outline-3">
|
||||
<h3 id="org0ceca93"><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="orgb6f8ca2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2456dce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cc2de0" class="outline-4">
|
||||
<h4 id="org1cc2de0"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org1cc46f5" class="outline-4">
|
||||
<h4 id="org1cc46f5"><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
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc8e3400" class="outline-2">
|
||||
<h2 id="orgc8e3400"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org96b9969" class="outline-2">
|
||||
<h2 id="org96b9969"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0018462" class="outline-3">
|
||||
<h3 id="org0018462"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org8a0a0cb" class="outline-3">
|
||||
<h3 id="org8a0a0cb"><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
|
||||
@ -713,7 +713,7 @@ 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="org031403c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgebf0503" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50946e3" class="outline-4">
|
||||
<h4 id="org50946e3"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9c56de5" class="outline-4">
|
||||
<h4 id="org9c56de5"><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>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb3477e" class="outline-4">
|
||||
<h4 id="orgbb3477e"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org10d2f58" class="outline-4">
|
||||
<h4 id="org10d2f58"><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> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd3ef57" class="outline-4">
|
||||
<h4 id="orgdd3ef57"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0fef4bb" class="outline-4">
|
||||
<h4 id="org0fef4bb"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdae3644" class="outline-4">
|
||||
<h4 id="orgdae3644"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org31aedba" class="outline-4">
|
||||
<h4 id="org31aedba"><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.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57e2f6a" class="outline-2">
|
||||
<h2 id="org57e2f6a"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org306d696" class="outline-2">
|
||||
<h2 id="org306d696"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2b3133f" class="outline-3">
|
||||
<h3 id="org2b3133f"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgad61d7e" class="outline-3">
|
||||
<h3 id="orgad61d7e"><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
|
||||
@ -1040,7 +1040,7 @@ 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="orgd27741a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org878e246" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bff07c" class="outline-4">
|
||||
<h4 id="org6bff07c"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3cf4e82" class="outline-4">
|
||||
<h4 id="org3cf4e82"><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>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0329bbc" class="outline-4">
|
||||
<h4 id="org0329bbc"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2360ce2" class="outline-4">
|
||||
<h4 id="org2360ce2"><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> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65b33c3" class="outline-4">
|
||||
<h4 id="org65b33c3"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org598a552" class="outline-4">
|
||||
<h4 id="org598a552"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56c2355" class="outline-4">
|
||||
<h4 id="org56c2355"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4856ee9" class="outline-4">
|
||||
<h4 id="org4856ee9"><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.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7db0408" class="outline-2">
|
||||
<h2 id="org7db0408"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org587a85b" class="outline-2">
|
||||
<h2 id="org587a85b"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org6b74fd2" class="outline-3">
|
||||
<h3 id="org6b74fd2"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org4915dd3" class="outline-3">
|
||||
<h3 id="org4915dd3"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ 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="orgaf1dd7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85c333c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ 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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#org4aa247d">1. Context</a>
|
||||
<li><a href="#org27df1fa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc72356">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc0ad957">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb339789">1.3. Access functions</a>
|
||||
<li><a href="#orgfae9421">1.1. Data structure</a></li>
|
||||
<li><a href="#org283e24c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0da40f2">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgced3cd6">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc3a7f6b">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org52cdbc0">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org4545096">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgff8ce3d">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orga71696a">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org785445f">1.4. Test</a></li>
|
||||
<li><a href="#org04560f4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16a3796">2. Computation</a>
|
||||
<li><a href="#org52c5eb8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org88d7a39">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgca775cc">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org63ef24d">2.1.1. Get</a></li>
|
||||
<li><a href="#org614d641">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga296240">2.1.3. Test</a></li>
|
||||
<li><a href="#org0a16ec3">2.1.1. Get</a></li>
|
||||
<li><a href="#orga4929f5">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdcac449">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d672fa">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgeb5224d">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge75c76c">2.2.1. Get</a></li>
|
||||
<li><a href="#org82a3a1d">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd0dbb7b">2.2.3. Test</a></li>
|
||||
<li><a href="#orgebd5d6e">2.2.1. Get</a></li>
|
||||
<li><a href="#org7e53949">2.2.2. Compute</a></li>
|
||||
<li><a href="#org92a8fcd">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaff0298">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org8d440f4">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0856c4f">2.3.1. Get</a></li>
|
||||
<li><a href="#orgeb64651">2.3.2. Compute</a></li>
|
||||
<li><a href="#org09541eb">2.3.3. Test</a></li>
|
||||
<li><a href="#org6b43ca2">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf659b75">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9cb2041">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6bee333">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orge80a6eb">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org1b0602d">2.4.1. Get</a></li>
|
||||
<li><a href="#org5d32eef">2.4.2. Compute</a></li>
|
||||
<li><a href="#org42e6444">2.4.3. Test</a></li>
|
||||
<li><a href="#org57f40a5">2.4.1. Get</a></li>
|
||||
<li><a href="#orgca304bb">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgf24b58c">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org653c5a0">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org8e91670">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4aa247d" class="outline-2">
|
||||
<h2 id="org4aa247d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org27df1fa" class="outline-2">
|
||||
<h2 id="org27df1fa"><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-orgdc72356" class="outline-3">
|
||||
<h3 id="orgdc72356"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfae9421" class="outline-3">
|
||||
<h3 id="orgfae9421"><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-orgc0ad957" class="outline-3">
|
||||
<h3 id="orgc0ad957"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org283e24c" class="outline-3">
|
||||
<h3 id="org283e24c"><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-orgb339789" class="outline-3">
|
||||
<h3 id="orgb339789"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org0da40f2" class="outline-3">
|
||||
<h3 id="org0da40f2"><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-orgced3cd6" class="outline-4">
|
||||
<h4 id="orgced3cd6"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org4545096" class="outline-4">
|
||||
<h4 id="org4545096"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3a7f6b" class="outline-4">
|
||||
<h4 id="orgc3a7f6b"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgff8ce3d" class="outline-4">
|
||||
<h4 id="orgff8ce3d"><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-org52cdbc0" class="outline-4">
|
||||
<h4 id="org52cdbc0"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orga71696a" class="outline-4">
|
||||
<h4 id="orga71696a"><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
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org785445f" class="outline-3">
|
||||
<h3 id="org785445f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org04560f4" class="outline-3">
|
||||
<h3 id="org04560f4"><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> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16a3796" class="outline-2">
|
||||
<h2 id="org16a3796"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org52c5eb8" class="outline-2">
|
||||
<h2 id="org52c5eb8"><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
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88d7a39" class="outline-3">
|
||||
<h3 id="org88d7a39"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgca775cc" class="outline-3">
|
||||
<h3 id="orgca775cc"><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-org63ef24d" class="outline-4">
|
||||
<h4 id="org63ef24d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0a16ec3" class="outline-4">
|
||||
<h4 id="org0a16ec3"><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>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org614d641" class="outline-4">
|
||||
<h4 id="org614d641"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orga4929f5" class="outline-4">
|
||||
<h4 id="orga4929f5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgeeff98b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga92df62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga296240" class="outline-4">
|
||||
<h4 id="orga296240"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgdcac449" class="outline-4">
|
||||
<h4 id="orgdcac449"><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>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d672fa" class="outline-3">
|
||||
<h3 id="org5d672fa"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgeb5224d" class="outline-3">
|
||||
<h3 id="orgeb5224d"><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
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge75c76c" class="outline-4">
|
||||
<h4 id="orge75c76c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgebd5d6e" class="outline-4">
|
||||
<h4 id="orgebd5d6e"><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>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82a3a1d" class="outline-4">
|
||||
<h4 id="org82a3a1d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7e53949" class="outline-4">
|
||||
<h4 id="org7e53949"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgdda13e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0902637" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0dbb7b" class="outline-4">
|
||||
<h4 id="orgd0dbb7b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org92a8fcd" class="outline-4">
|
||||
<h4 id="org92a8fcd"><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];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaff0298" class="outline-3">
|
||||
<h3 id="orgaff0298"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org8d440f4" class="outline-3">
|
||||
<h3 id="org8d440f4"><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-org0856c4f" class="outline-4">
|
||||
<h4 id="org0856c4f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6b43ca2" class="outline-4">
|
||||
<h4 id="org6b43ca2"><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>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb64651" class="outline-4">
|
||||
<h4 id="orgeb64651"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf659b75" class="outline-4">
|
||||
<h4 id="orgf659b75"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgf4a65a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97eca18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09541eb" class="outline-4">
|
||||
<h4 id="org09541eb"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org9cb2041" class="outline-4">
|
||||
<h4 id="org9cb2041"><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">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bee333" class="outline-3">
|
||||
<h3 id="org6bee333"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orge80a6eb" class="outline-3">
|
||||
<h3 id="orge80a6eb"><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
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b0602d" class="outline-4">
|
||||
<h4 id="org1b0602d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org57f40a5" class="outline-4">
|
||||
<h4 id="org57f40a5"><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>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d32eef" class="outline-4">
|
||||
<h4 id="org5d32eef"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgca304bb" class="outline-4">
|
||||
<h4 id="orgca304bb"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org4057b78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeaa6a94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42e6444" class="outline-4">
|
||||
<h4 id="org42e6444"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgf24b58c" class="outline-4">
|
||||
<h4 id="orgf24b58c"><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];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org653c5a0" class="outline-3">
|
||||
<h3 id="org653c5a0"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org8e91670" class="outline-3">
|
||||
<h3 id="org8e91670"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#orgedaaee9">-</a></li>
|
||||
<li><a href="#orgf69bd29">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd37e975">2. Data structure in context</a></li>
|
||||
<li><a href="#org480cfa5">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org106e6b9">4. Get the error</a></li>
|
||||
<li><a href="#org7761651">5. Failing</a></li>
|
||||
<li><a href="#org7e81bf7">6. Last error</a>
|
||||
<li><a href="#org6ac845d">-</a></li>
|
||||
<li><a href="#orgf499b4e">1. Decoding errors</a></li>
|
||||
<li><a href="#orgb81b3c7">2. Data structure in context</a></li>
|
||||
<li><a href="#org159b983">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org75d7f5e">4. Get the error</a></li>
|
||||
<li><a href="#org6aa65d9">5. Failing</a></li>
|
||||
<li><a href="#orgdc19264">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgba2f5d4">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org95b2edc">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9110c01">7. Helper functions for debugging</a>
|
||||
<li><a href="#org1488732">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgb81ca4f">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgbadd1e5">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedaaee9" class="outline-2">
|
||||
<h2 id="orgedaaee9">-</h2>
|
||||
<div class="outline-text-2" id="text-orgedaaee9">
|
||||
<div id="outline-container-org6ac845d" class="outline-2">
|
||||
<h2 id="org6ac845d">-</h2>
|
||||
<div class="outline-text-2" id="text-org6ac845d">
|
||||
<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="org8fc1b5e"><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="org6ad9a94"><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="org43fb6ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org15807be" 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-orgf69bd29" class="outline-2">
|
||||
<h2 id="orgf69bd29"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgf499b4e" class="outline-2">
|
||||
<h2 id="orgf499b4e"><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-orgd37e975" class="outline-2">
|
||||
<h2 id="orgd37e975"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgb81b3c7" class="outline-2">
|
||||
<h2 id="orgb81b3c7"><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-org480cfa5" class="outline-2">
|
||||
<h2 id="org480cfa5"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org159b983" class="outline-2">
|
||||
<h2 id="org159b983"><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-org106e6b9" class="outline-2">
|
||||
<h2 id="org106e6b9"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org75d7f5e" class="outline-2">
|
||||
<h2 id="org75d7f5e"><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-org7761651" class="outline-2">
|
||||
<h2 id="org7761651"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org6aa65d9" class="outline-2">
|
||||
<h2 id="org6aa65d9"><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-org7e81bf7" class="outline-2">
|
||||
<h2 id="org7e81bf7"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgdc19264" class="outline-2">
|
||||
<h2 id="orgdc19264"><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-orgba2f5d4" class="outline-3">
|
||||
<h3 id="orgba2f5d4"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org95b2edc" class="outline-3">
|
||||
<h3 id="org95b2edc"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9110c01" class="outline-2">
|
||||
<h2 id="org9110c01"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org1488732" class="outline-2">
|
||||
<h2 id="org1488732"><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-orgb81ca4f" class="outline-3">
|
||||
<h3 id="orgb81ca4f"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgbadd1e5" class="outline-3">
|
||||
<h3 id="orgbadd1e5"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7e8ded1">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgb3d614a">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org37f2611">1.1. Python</a></li>
|
||||
<li><a href="#org727002e">1.2. C</a></li>
|
||||
<li><a href="#orge717f77">1.3. Fortran</a></li>
|
||||
<li><a href="#orgfb74c64">1.1. Python</a></li>
|
||||
<li><a href="#org6365afa">1.2. C</a></li>
|
||||
<li><a href="#org5540f9d">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4954995">2. Fortran</a>
|
||||
<li><a href="#orgb7cb9e9">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org54b6b77">2.1. Checking errors</a></li>
|
||||
<li><a href="#org5ec6cd4">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org733d48f">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgabdd635">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e8ded1" class="outline-2">
|
||||
<h2 id="org7e8ded1"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgb3d614a" class="outline-2">
|
||||
<h2 id="orgb3d614a"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37f2611" class="outline-3">
|
||||
<h3 id="org37f2611"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orgfb74c64" class="outline-3">
|
||||
<h3 id="orgfb74c64"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org727002e" class="outline-3">
|
||||
<h3 id="org727002e"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org6365afa" class="outline-3">
|
||||
<h3 id="org6365afa"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge717f77" class="outline-3">
|
||||
<h3 id="orge717f77"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org5540f9d" class="outline-3">
|
||||
<h3 id="org5540f9d"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4954995" class="outline-2">
|
||||
<h2 id="org4954995"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgb7cb9e9" class="outline-2">
|
||||
<h2 id="orgb7cb9e9"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org54b6b77" class="outline-3">
|
||||
<h3 id="org54b6b77"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org733d48f" class="outline-3">
|
||||
<h3 id="org733d48f"><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
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org4bd92b7"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orge1a444d"><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>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ec6cd4" class="outline-3">
|
||||
<h3 id="org5ec6cd4"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgabdd635" class="outline-3">
|
||||
<h3 id="orgabdd635"><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
|
||||
@ -1351,7 +1351,7 @@ 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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#orge5eb20d">1. Context</a>
|
||||
<li><a href="#org4ae66c4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge58b967">1.1. Data structure</a></li>
|
||||
<li><a href="#org0b07882">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbb2c2af">1.1. Data structure</a></li>
|
||||
<li><a href="#org380ba19">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b1d740">2. Computation</a>
|
||||
<li><a href="#orga8ac86d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9a37027">2.1. Kinetic energy</a>
|
||||
<li><a href="#org2c321fc">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6af439d">2.1.1. Get</a></li>
|
||||
<li><a href="#org2b108ce">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7728d90">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd9d7e7f">2.1.4. Test</a></li>
|
||||
<li><a href="#org05e9906">2.1.1. Get</a></li>
|
||||
<li><a href="#org8465430">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9d1e715">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7880e5e">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org326c056">2.2. Potential energy</a>
|
||||
<li><a href="#org9b92a5c">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8307444">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc33a917">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7f06f61">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org35660da">2.2.4. Test</a></li>
|
||||
<li><a href="#org938454f">2.2.1. Get</a></li>
|
||||
<li><a href="#org6056e7e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd940e4b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgee3f5d0">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb7a6596">2.3. Local energy</a>
|
||||
<li><a href="#org635e5c3">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge1ac2d8">2.3.1. Get</a></li>
|
||||
<li><a href="#org5f6ac3b">2.3.2. Provide</a></li>
|
||||
<li><a href="#org36d8999">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org399dd0b">2.3.4. Test</a></li>
|
||||
<li><a href="#org5f55b2c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbb5fe84">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgba4fd2d">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org7b51e71">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbff493c">2.4. Drift vector</a>
|
||||
<li><a href="#org45e74d5">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org60a6595">2.4.1. Get</a></li>
|
||||
<li><a href="#org949b477">2.4.2. Provide</a></li>
|
||||
<li><a href="#org3277ad4">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org73e68fb">2.4.4. Test</a></li>
|
||||
<li><a href="#org52f14ff">2.4.1. Get</a></li>
|
||||
<li><a href="#orgcc24856">2.4.2. Provide</a></li>
|
||||
<li><a href="#org495ea66">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org5b47321">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-orge5eb20d" class="outline-2">
|
||||
<h2 id="orge5eb20d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4ae66c4" class="outline-2">
|
||||
<h2 id="org4ae66c4"><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-orge58b967" class="outline-3">
|
||||
<h3 id="orge58b967"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbb2c2af" class="outline-3">
|
||||
<h3 id="orgbb2c2af"><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-org0b07882" class="outline-3">
|
||||
<h3 id="org0b07882"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org380ba19" class="outline-3">
|
||||
<h3 id="org380ba19"><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-org4b1d740" class="outline-2">
|
||||
<h2 id="org4b1d740"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga8ac86d" class="outline-2">
|
||||
<h2 id="orga8ac86d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9a37027" class="outline-3">
|
||||
<h3 id="org9a37027"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org2c321fc" class="outline-3">
|
||||
<h3 id="org2c321fc"><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-org6af439d" class="outline-4">
|
||||
<h4 id="org6af439d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org05e9906" class="outline-4">
|
||||
<h4 id="org05e9906"><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-org2b108ce" class="outline-4">
|
||||
<h4 id="org2b108ce"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8465430" class="outline-4">
|
||||
<h4 id="org8465430"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7728d90" class="outline-4">
|
||||
<h4 id="org7728d90"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org9d1e715" class="outline-4">
|
||||
<h4 id="org9d1e715"><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="orgb466805" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4541df7" 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-orgd9d7e7f" class="outline-4">
|
||||
<h4 id="orgd9d7e7f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org7880e5e" class="outline-4">
|
||||
<h4 id="org7880e5e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org326c056" class="outline-3">
|
||||
<h3 id="org326c056"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org9b92a5c" class="outline-3">
|
||||
<h3 id="org9b92a5c"><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-org8307444" class="outline-4">
|
||||
<h4 id="org8307444"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org938454f" class="outline-4">
|
||||
<h4 id="org938454f"><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-orgc33a917" class="outline-4">
|
||||
<h4 id="orgc33a917"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org6056e7e" class="outline-4">
|
||||
<h4 id="org6056e7e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f06f61" class="outline-4">
|
||||
<h4 id="org7f06f61"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgd940e4b" class="outline-4">
|
||||
<h4 id="orgd940e4b"><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="orgfabcfa9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c44352" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35660da" class="outline-4">
|
||||
<h4 id="org35660da"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgee3f5d0" class="outline-4">
|
||||
<h4 id="orgee3f5d0"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb7a6596" class="outline-3">
|
||||
<h3 id="orgb7a6596"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org635e5c3" class="outline-3">
|
||||
<h3 id="org635e5c3"><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-orge1ac2d8" class="outline-4">
|
||||
<h4 id="orge1ac2d8"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5f55b2c" class="outline-4">
|
||||
<h4 id="org5f55b2c"><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-org5f6ac3b" class="outline-4">
|
||||
<h4 id="org5f6ac3b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbb5fe84" class="outline-4">
|
||||
<h4 id="orgbb5fe84"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36d8999" class="outline-4">
|
||||
<h4 id="org36d8999"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgba4fd2d" class="outline-4">
|
||||
<h4 id="orgba4fd2d"><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="orgbcad89f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a56b7f" 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-org399dd0b" class="outline-4">
|
||||
<h4 id="org399dd0b"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org7b51e71" class="outline-4">
|
||||
<h4 id="org7b51e71"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbff493c" class="outline-3">
|
||||
<h3 id="orgbff493c"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org45e74d5" class="outline-3">
|
||||
<h3 id="org45e74d5"><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-org60a6595" class="outline-4">
|
||||
<h4 id="org60a6595"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org52f14ff" class="outline-4">
|
||||
<h4 id="org52f14ff"><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-org949b477" class="outline-4">
|
||||
<h4 id="org949b477"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcc24856" class="outline-4">
|
||||
<h4 id="orgcc24856"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3277ad4" class="outline-4">
|
||||
<h4 id="org3277ad4"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org495ea66" class="outline-4">
|
||||
<h4 id="org495ea66"><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="org43c4046" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4531396" 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-org73e68fb" class="outline-4">
|
||||
<h4 id="org73e68fb"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org5b47321" class="outline-4">
|
||||
<h4 id="org5b47321"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#org692007d">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgd361bc3">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd23890a">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org42fa99f">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org64cf58f">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org36db111">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd2f71f0">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org2d5b30b">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org692007d" class="outline-2">
|
||||
<h2 id="org692007d"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org64cf58f" class="outline-2">
|
||||
<h2 id="org64cf58f"><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-orgd361bc3" class="outline-2">
|
||||
<h2 id="orgd361bc3"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org36db111" class="outline-2">
|
||||
<h2 id="org36db111"><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-orgd23890a" class="outline-2">
|
||||
<h2 id="orgd23890a"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgd2f71f0" class="outline-2">
|
||||
<h2 id="orgd2f71f0"><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
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org42fa99f" class="outline-2">
|
||||
<h2 id="org42fa99f"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org2d5b30b" class="outline-2">
|
||||
<h2 id="org2d5b30b"><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
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3d45612">1. Context</a>
|
||||
<li><a href="#orgf83c43e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org42dafbd">1.1. Data structure</a></li>
|
||||
<li><a href="#orge056a79">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org69844cb">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org9e418ab">1.4. Access functions</a>
|
||||
<li><a href="#org774e36a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaf2f483">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgec17c1d">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org60b60cd">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd28e928">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org9015030">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56e23b6">1.5. Update</a>
|
||||
<li><a href="#orgf1f5080">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org9c58b51">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org4083f0c">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org55f4f48">2. Computation</a>
|
||||
<li><a href="#org855904d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org914fa4f">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org609cb4e">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org1c9c30f">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orga0136ae">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgea607f8">2.2.1. Get</a></li>
|
||||
<li><a href="#org9b5a088">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb5d3910">2.2.3. Compute</a></li>
|
||||
<li><a href="#org97373e3">2.2.4. HPC version</a>
|
||||
<li><a href="#orgce5927d">2.2.1. Get</a></li>
|
||||
<li><a href="#org76a05ab">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2b74b9c">2.2.3. Compute</a></li>
|
||||
<li><a href="#org1babcf4">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org7330ae0">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgb393b9f">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org796ea30">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org699e4bd">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3c4470">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org193aef2">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org88af2f4">2.3.1. Get</a></li>
|
||||
<li><a href="#org6cae003">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8b79976">2.3.3. Compute</a></li>
|
||||
<li><a href="#org6bae88c">2.3.1. Get</a></li>
|
||||
<li><a href="#org3682081">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2a6a7b8">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge833315">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgc38c12c">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org078c922">2.4.1. Compute</a></li>
|
||||
<li><a href="#org780339a">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org6361d2f">2.4.1. Compute</a></li>
|
||||
<li><a href="#org4216a23">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9353755">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org454b6cb">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0a7da3">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgb3087fb">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org15e7a59">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgb7ec7c8">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org96c3078">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgec9da3d">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgd338d8d">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org930038e">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org504d390">2.7. Test</a></li>
|
||||
<li><a href="#org53d3b35">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d45612" class="outline-2">
|
||||
<h2 id="org3d45612"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf83c43e" class="outline-2">
|
||||
<h2 id="orgf83c43e"><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:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42dafbd" class="outline-3">
|
||||
<h3 id="org42dafbd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org774e36a" class="outline-3">
|
||||
<h3 id="org774e36a"><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> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge056a79" class="outline-3">
|
||||
<h3 id="orge056a79"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgaf2f483" class="outline-3">
|
||||
<h3 id="orgaf2f483"><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
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69844cb" class="outline-3">
|
||||
<h3 id="org69844cb"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgec17c1d" class="outline-3">
|
||||
<h3 id="orgec17c1d"><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
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e418ab" class="outline-3">
|
||||
<h3 id="org9e418ab"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org60b60cd" class="outline-3">
|
||||
<h3 id="org60b60cd"><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
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd28e928" class="outline-4">
|
||||
<h4 id="orgd28e928"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org9015030" class="outline-4">
|
||||
<h4 id="org9015030"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56e23b6" class="outline-3">
|
||||
<h3 id="org56e23b6"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgf1f5080" class="outline-3">
|
||||
<h3 id="orgf1f5080"><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
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c58b51" class="outline-4">
|
||||
<h4 id="org9c58b51"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org4083f0c" class="outline-4">
|
||||
<h4 id="org4083f0c"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55f4f48" class="outline-2">
|
||||
<h2 id="org55f4f48"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org855904d" class="outline-2">
|
||||
<h2 id="org855904d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org914fa4f" class="outline-3">
|
||||
<h3 id="org914fa4f"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org1c9c30f" class="outline-3">
|
||||
<h3 id="org1c9c30f"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org609cb4e" class="outline-3">
|
||||
<h3 id="org609cb4e"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orga0136ae" class="outline-3">
|
||||
<h3 id="orga0136ae"><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-orgea607f8" class="outline-4">
|
||||
<h4 id="orgea607f8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgce5927d" class="outline-4">
|
||||
<h4 id="orgce5927d"><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>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b5a088" class="outline-4">
|
||||
<h4 id="org9b5a088"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org76a05ab" class="outline-4">
|
||||
<h4 id="org76a05ab"><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>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5d3910" class="outline-4">
|
||||
<h4 id="orgb5d3910"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org2b74b9c" class="outline-4">
|
||||
<h4 id="org2b74b9c"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9aba79a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga1a462d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97373e3" class="outline-4">
|
||||
<h4 id="org97373e3"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org1babcf4" class="outline-4">
|
||||
<h4 id="org1babcf4"><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
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7330ae0" class="outline-5">
|
||||
<h5 id="org7330ae0"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org796ea30" class="outline-5">
|
||||
<h5 id="org796ea30"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1063,8 +1063,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb393b9f" class="outline-5">
|
||||
<h5 id="orgb393b9f"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org699e4bd" class="outline-5">
|
||||
<h5 id="org699e4bd"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1173,12 +1173,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3c4470" class="outline-3">
|
||||
<h3 id="orgd3c4470"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org193aef2" class="outline-3">
|
||||
<h3 id="org193aef2"><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-org88af2f4" class="outline-4">
|
||||
<h4 id="org88af2f4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6bae88c" class="outline-4">
|
||||
<h4 id="org6bae88c"><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>
|
||||
@ -1202,8 +1202,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cae003" class="outline-4">
|
||||
<h4 id="org6cae003"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org3682081" class="outline-4">
|
||||
<h4 id="org3682081"><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>);
|
||||
@ -1287,10 +1287,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b79976" class="outline-4">
|
||||
<h4 id="org8b79976"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org2a6a7b8" class="outline-4">
|
||||
<h4 id="org2a6a7b8"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org38285dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0577a60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1464,14 +1464,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge833315" class="outline-3">
|
||||
<h3 id="orge833315"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgc38c12c" class="outline-3">
|
||||
<h3 id="orgc38c12c"><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-org078c922" class="outline-4">
|
||||
<h4 id="org078c922"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org6361d2f" class="outline-4">
|
||||
<h4 id="org6361d2f"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgb3213a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39234fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1710,8 +1710,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org780339a" class="outline-4">
|
||||
<h4 id="org780339a"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4216a23" class="outline-4">
|
||||
<h4 id="org4216a23"><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
|
||||
@ -1851,14 +1851,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9353755" class="outline-3">
|
||||
<h3 id="org9353755"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org454b6cb" class="outline-3">
|
||||
<h3 id="org454b6cb"><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-orgc0a7da3" class="outline-4">
|
||||
<h4 id="orgc0a7da3"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org15e7a59" class="outline-4">
|
||||
<h4 id="org15e7a59"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orge83370a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9149207" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2154,8 +2154,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3087fb" class="outline-4">
|
||||
<h4 id="orgb3087fb"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb7ec7c8" class="outline-4">
|
||||
<h4 id="orgb7ec7c8"><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
|
||||
@ -2356,8 +2356,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96c3078" class="outline-3">
|
||||
<h3 id="org96c3078"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgec9da3d" class="outline-3">
|
||||
<h3 id="orgec9da3d"><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
|
||||
@ -2374,19 +2374,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd338d8d" class="outline-4">
|
||||
<h4 id="orgd338d8d"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org930038e" class="outline-4">
|
||||
<h4 id="org930038e"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org504d390" class="outline-3">
|
||||
<h3 id="org504d390"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org53d3b35" class="outline-3">
|
||||
<h3 id="org53d3b35"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#orgc45d291">1. Context</a>
|
||||
<li><a href="#orgd3cb4e8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdaf644b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbf4d985">1.2. Access functions</a></li>
|
||||
<li><a href="#org096f416">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgce63a51">1.4. Test</a></li>
|
||||
<li><a href="#orgbcaf5f3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc6e014f">1.2. Access functions</a></li>
|
||||
<li><a href="#orgfee63ef">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3743edd">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d48700">2. Computation</a>
|
||||
<li><a href="#org46ca294">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgca76444">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org6f0c81e">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga225e55">2.1.1. Get</a></li>
|
||||
<li><a href="#org7cf727f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org952112f">2.1.3. Test</a></li>
|
||||
<li><a href="#org2d593c4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc05091b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7f9e933">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8aa98bd">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgb9f70c5">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org540f6c0">2.2.1. Get</a></li>
|
||||
<li><a href="#orge9e3a9e">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6210e25">2.2.3. Test</a></li>
|
||||
<li><a href="#org0705213">2.2.1. Get</a></li>
|
||||
<li><a href="#org4dc08a6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1e12f4b">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-orgc45d291" class="outline-2">
|
||||
<h2 id="orgc45d291"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd3cb4e8" class="outline-2">
|
||||
<h2 id="orgd3cb4e8"><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-orgdaf644b" class="outline-3">
|
||||
<h3 id="orgdaf644b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbcaf5f3" class="outline-3">
|
||||
<h3 id="orgbcaf5f3"><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-orgbf4d985" class="outline-3">
|
||||
<h3 id="orgbf4d985"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc6e014f" class="outline-3">
|
||||
<h3 id="orgc6e014f"><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-org096f416" class="outline-3">
|
||||
<h3 id="org096f416"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfee63ef" class="outline-3">
|
||||
<h3 id="orgfee63ef"><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-orgce63a51" class="outline-3">
|
||||
<h3 id="orgce63a51"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3743edd" class="outline-3">
|
||||
<h3 id="org3743edd"><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-org6d48700" class="outline-2">
|
||||
<h2 id="org6d48700"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org46ca294" class="outline-2">
|
||||
<h2 id="org46ca294"><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-orgca76444" class="outline-3">
|
||||
<h3 id="orgca76444"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org6f0c81e" class="outline-3">
|
||||
<h3 id="org6f0c81e"><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-orga225e55" class="outline-4">
|
||||
<h4 id="orga225e55"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2d593c4" class="outline-4">
|
||||
<h4 id="org2d593c4"><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-org7cf727f" class="outline-4">
|
||||
<h4 id="org7cf727f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc05091b" class="outline-4">
|
||||
<h4 id="orgc05091b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org78bcf02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2b8740" 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-org952112f" class="outline-4">
|
||||
<h4 id="org952112f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7f9e933" class="outline-4">
|
||||
<h4 id="org7f9e933"><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-org8aa98bd" class="outline-3">
|
||||
<h3 id="org8aa98bd"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgb9f70c5" class="outline-3">
|
||||
<h3 id="orgb9f70c5"><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-org540f6c0" class="outline-4">
|
||||
<h4 id="org540f6c0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0705213" class="outline-4">
|
||||
<h4 id="org0705213"><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-orge9e3a9e" class="outline-4">
|
||||
<h4 id="orge9e3a9e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4dc08a6" class="outline-4">
|
||||
<h4 id="org4dc08a6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org4eb5398" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2985cc5" 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-org6210e25" class="outline-4">
|
||||
<h4 id="org6210e25"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1e12f4b" class="outline-4">
|
||||
<h4 id="org1e12f4b"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org061bdc0">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2c33363">2. Precision</a></li>
|
||||
<li><a href="#org58d388b">3. Range</a></li>
|
||||
<li><a href="#org445a480">4. Helper functions</a>
|
||||
<li><a href="#orga7758b7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgaef4cc2">2. Precision</a></li>
|
||||
<li><a href="#org3556767">3. Range</a></li>
|
||||
<li><a href="#org05dde97">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org991b47d">4.1. Epsilon</a></li>
|
||||
<li><a href="#org6d26233">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#orgbaeb19d">4.1. Epsilon</a></li>
|
||||
<li><a href="#org4b9c21d">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org799f9a0">5. Approximate functions</a>
|
||||
<li><a href="#orga14c0b4">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4705ca0">5.1. Exponential</a></li>
|
||||
<li><a href="#org42fca28">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org061bdc0" class="outline-2">
|
||||
<h2 id="org061bdc0"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orga7758b7" class="outline-2">
|
||||
<h2 id="orga7758b7"><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
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgfb8dcc7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc22a454" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c33363" class="outline-2">
|
||||
<h2 id="org2c33363"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgaef4cc2" class="outline-2">
|
||||
<h2 id="orgaef4cc2"><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
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58d388b" class="outline-2">
|
||||
<h2 id="org58d388b"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org3556767" class="outline-2">
|
||||
<h2 id="org3556767"><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
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org445a480" class="outline-2">
|
||||
<h2 id="org445a480"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org05dde97" class="outline-2">
|
||||
<h2 id="org05dde97"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org991b47d" class="outline-3">
|
||||
<h3 id="org991b47d"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-orgbaeb19d" class="outline-3">
|
||||
<h3 id="orgbaeb19d"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6d26233" class="outline-3">
|
||||
<h3 id="org6d26233"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org4b9c21d" class="outline-3">
|
||||
<h3 id="org4b9c21d"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org799f9a0" class="outline-2">
|
||||
<h2 id="org799f9a0"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orga14c0b4" class="outline-2">
|
||||
<h2 id="orga14c0b4"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org4705ca0" class="outline-3">
|
||||
<h3 id="org4705ca0"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org42fca28" class="outline-3">
|
||||
<h3 id="org42fca28"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#org35435cd">1. Context</a>
|
||||
<li><a href="#org7613844">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge9d951c">1.1. Data structure</a></li>
|
||||
<li><a href="#org411b080">1.2. Access functions</a>
|
||||
<li><a href="#orgc691605">1.1. Data structure</a></li>
|
||||
<li><a href="#org650aeda">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb742474">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org937758b">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orge85fd98">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orge1dc760">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f85fb6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcc1e423">1.4. Test</a></li>
|
||||
<li><a href="#org753fbd9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org83d014d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35435cd" class="outline-2">
|
||||
<h2 id="org35435cd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7613844" class="outline-2">
|
||||
<h2 id="org7613844"><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-orge9d951c" class="outline-3">
|
||||
<h3 id="orge9d951c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc691605" class="outline-3">
|
||||
<h3 id="orgc691605"><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-org411b080" class="outline-3">
|
||||
<h3 id="org411b080"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org650aeda" class="outline-3">
|
||||
<h3 id="org650aeda"><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-orgb742474" class="outline-4">
|
||||
<h4 id="orgb742474"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orge85fd98" class="outline-4">
|
||||
<h4 id="orge85fd98"><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-org937758b" class="outline-4">
|
||||
<h4 id="org937758b"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orge1dc760" class="outline-4">
|
||||
<h4 id="orge1dc760"><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-org4f85fb6" class="outline-3">
|
||||
<h3 id="org4f85fb6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org753fbd9" class="outline-3">
|
||||
<h3 id="org753fbd9"><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-orgcc1e423" class="outline-3">
|
||||
<h3 id="orgcc1e423"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org83d014d" class="outline-3">
|
||||
<h3 id="org83d014d"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org45d6673">1. Headers</a></li>
|
||||
<li><a href="#orged23953">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org4b761ff">1. Headers</a></li>
|
||||
<li><a href="#orgf74b9d9">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org73e5ca5">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org414f0f5">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5940bb6">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org4da8f9c">2.1.2. API</a></li>
|
||||
<li><a href="#org846f89f">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org0087d98">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2483b3b">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org6234408">2.1.2. API</a></li>
|
||||
<li><a href="#org93ca85f">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org4d42f2f">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org2ca5ccc">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge1a8601">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c7589e">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2a56e8c">2.1.6. C sources</a></li>
|
||||
<li><a href="#org61f77ea">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge6b1a96">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgee46403">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgd57e8e2">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb1966ba">2.1.6. C sources</a></li>
|
||||
<li><a href="#org8f517d4">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org79ce62a">2.1.8. Performance</a></li>
|
||||
<li><a href="#org177cf9d">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf472913">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgce485ea">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org16c251e">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgd2c38d2">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc5c24c9">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org32626ad">3.1.2. API</a></li>
|
||||
<li><a href="#org45da99a">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org93480de">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org27dab55">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orge5857a4">3.1.2. API</a></li>
|
||||
<li><a href="#org5534f32">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org4896c83">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgaba3759">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org4462144">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a1746c">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgbe2b67b">3.1.6. C sources</a></li>
|
||||
<li><a href="#org3d25f64">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7bdfd14">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgb855439">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5d8cb2c">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgea8db29">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org93d4b1c">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88ff4a5">4. Woodbury 2x2</a>
|
||||
<li><a href="#org2dbbaa6">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org46e844a">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgf7e65ca">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd2c78d5">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgb1acb1e">4.1.2. API</a></li>
|
||||
<li><a href="#org2c3ad99">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org2e8a5b7">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org50a6ece">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orge299f5b">4.1.2. API</a></li>
|
||||
<li><a href="#org67d8828">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf512ccf">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org9724533">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge15f565">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa89bb2">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org3887448">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgdc142e4">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgbce257b">4.1.8. Performance</a></li>
|
||||
<li><a href="#org83f665d">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgf66b3fe">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgeff6b95">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgae64b69">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5fdd27d">4.1.8. Performance</a></li>
|
||||
<li><a href="#org3661773">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84ffca6">5. Woodbury 3x3</a>
|
||||
<li><a href="#org1b902a2">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgac5a26f">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgc6b4e40">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgef0298a">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org9388f9c">5.1.2. API</a></li>
|
||||
<li><a href="#org78b3903">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbaab57e">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgc94efb8">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org44f2dc5">5.1.2. API</a></li>
|
||||
<li><a href="#org3bb26d9">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd677b43">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orga085112">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org9511294">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org690414b">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org4c8607a">5.1.6. C sources</a></li>
|
||||
<li><a href="#org8259bd7">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org41591f8">5.1.8. Performance</a></li>
|
||||
<li><a href="#org2862195">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgf067d44">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf0ec943">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgde2185f">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7896467">5.1.8. Performance</a></li>
|
||||
<li><a href="#org8043627">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc68d048">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org5a840a3">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org170c590">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orga050147">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0a75e6f">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgaa7dec4">6.1.2. API</a></li>
|
||||
<li><a href="#orgfef3ffd">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org3cb8ade">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org1a54ddd">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org8e09e0e">6.1.2. API</a></li>
|
||||
<li><a href="#orgdd71d3d">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org911127e">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1b92c41">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org04eaa7b">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org333854a">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge6e4428">6.1.6. C source</a></li>
|
||||
<li><a href="#org569f0ce">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf823320">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org45bf8e4">6.1.9. Test</a></li>
|
||||
<li><a href="#org32843ca">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org46145b4">6.1.6. C source</a></li>
|
||||
<li><a href="#orgaa9fa94">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org475bf1a">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org1bfbb86">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8efff05">7. End of files</a></li>
|
||||
<li><a href="#org1b9c251">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45d6673" class="outline-2">
|
||||
<h2 id="org45d6673"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org4b761ff" class="outline-2">
|
||||
<h2 id="org4b761ff"><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>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orged23953" class="outline-2">
|
||||
<h2 id="orged23953"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgf74b9d9" class="outline-2">
|
||||
<h2 id="orgf74b9d9"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org73e5ca5" class="outline-3">
|
||||
<h3 id="org73e5ca5"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org414f0f5" class="outline-3">
|
||||
<h3 id="org414f0f5"><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-org5940bb6" class="outline-4">
|
||||
<h4 id="org5940bb6"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2483b3b" class="outline-4">
|
||||
<h4 id="org2483b3b"><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
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4da8f9c" class="outline-4">
|
||||
<h4 id="org4da8f9c"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org6234408" class="outline-4">
|
||||
<h4 id="org6234408"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org2e844cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8345cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org846f89f" class="outline-4">
|
||||
<h4 id="org846f89f"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org93ca85f" class="outline-4">
|
||||
<h4 id="org93ca85f"><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>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0087d98" class="outline-4">
|
||||
<h4 id="org0087d98"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org4d42f2f" class="outline-4">
|
||||
<h4 id="org4d42f2f"><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
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ca5ccc" class="outline-5">
|
||||
<h5 id="org2ca5ccc"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orge1a8601" class="outline-5">
|
||||
<h5 id="orge1a8601"><span class="section-number-5">2.1.4.1</span> C interface (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
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c7589e" class="outline-4">
|
||||
<h4 id="org6c7589e"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd57e8e2" class="outline-4">
|
||||
<h4 id="orgd57e8e2"><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> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a56e8c" class="outline-4">
|
||||
<h4 id="org2a56e8c"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb1966ba" class="outline-4">
|
||||
<h4 id="orgb1966ba"><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.
|
||||
@ -905,7 +905,7 @@ 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="org5b5c0f6"><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="orgfb38e67"><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,
|
||||
@ -981,7 +981,7 @@ 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="orge37d872"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org618a746"><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>
|
||||
@ -1065,7 +1065,7 @@ 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="org5aeb2b4"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org66e46e2"><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>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61f77ea" class="outline-4">
|
||||
<h4 id="org61f77ea"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org8f517d4" class="outline-4">
|
||||
<h4 id="org8f517d4"><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-orge6b1a96" class="outline-4">
|
||||
<h4 id="orge6b1a96"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org79ce62a" class="outline-4">
|
||||
<h4 id="org79ce62a"><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
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgee46403" class="outline-4">
|
||||
<h4 id="orgee46403"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org177cf9d" class="outline-4">
|
||||
<h4 id="org177cf9d"><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
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf472913" class="outline-2">
|
||||
<h2 id="orgf472913"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgce485ea" class="outline-2">
|
||||
<h2 id="orgce485ea"><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-org16c251e" class="outline-3">
|
||||
<h3 id="org16c251e"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgd2c38d2" class="outline-3">
|
||||
<h3 id="orgd2c38d2"><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-orgc5c24c9" class="outline-4">
|
||||
<h4 id="orgc5c24c9"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org27dab55" class="outline-4">
|
||||
<h4 id="org27dab55"><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.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32626ad" class="outline-4">
|
||||
<h4 id="org32626ad"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orge5857a4" class="outline-4">
|
||||
<h4 id="orge5857a4"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org091ce23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd3b077b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45da99a" class="outline-4">
|
||||
<h4 id="org45da99a"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5534f32" class="outline-4">
|
||||
<h4 id="org5534f32"><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>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93480de" class="outline-4">
|
||||
<h4 id="org93480de"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org4896c83" class="outline-4">
|
||||
<h4 id="org4896c83"><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
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaba3759" class="outline-5">
|
||||
<h5 id="orgaba3759"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org4462144" class="outline-5">
|
||||
<h5 id="org4462144"><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
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a1746c" class="outline-4">
|
||||
<h4 id="org7a1746c"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb855439" class="outline-4">
|
||||
<h4 id="orgb855439"><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> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe2b67b" class="outline-4">
|
||||
<h4 id="orgbe2b67b"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org5d8cb2c" class="outline-4">
|
||||
<h4 id="org5d8cb2c"><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>(
|
||||
@ -3235,7 +3235,7 @@ 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="org06f1324"><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="org1f757b6"><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,
|
||||
@ -3319,7 +3319,7 @@ 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="orgeecf861"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgf0cfdfd"><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>
|
||||
@ -3411,7 +3411,7 @@ 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="org0d62bff"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org9a71d96"><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-org3d25f64" class="outline-4">
|
||||
<h4 id="org3d25f64"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgea8db29" class="outline-4">
|
||||
<h4 id="orgea8db29"><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-org7bdfd14" class="outline-4">
|
||||
<h4 id="org7bdfd14"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org93d4b1c" class="outline-4">
|
||||
<h4 id="org93d4b1c"><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-org88ff4a5" class="outline-2">
|
||||
<h2 id="org88ff4a5"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org2dbbaa6" class="outline-2">
|
||||
<h2 id="org2dbbaa6"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org46e844a" class="outline-3">
|
||||
<h3 id="org46e844a"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgf7e65ca" class="outline-3">
|
||||
<h3 id="orgf7e65ca"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2c78d5" class="outline-4">
|
||||
<h4 id="orgd2c78d5"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org50a6ece" class="outline-4">
|
||||
<h4 id="org50a6ece"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1acb1e" class="outline-4">
|
||||
<h4 id="orgb1acb1e"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orge299f5b" class="outline-4">
|
||||
<h4 id="orge299f5b"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org33975f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f57c2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c3ad99" class="outline-4">
|
||||
<h4 id="org2c3ad99"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org67d8828" class="outline-4">
|
||||
<h4 id="org67d8828"><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>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e8a5b7" class="outline-4">
|
||||
<h4 id="org2e8a5b7"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf512ccf" class="outline-4">
|
||||
<h4 id="orgf512ccf"><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
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9724533" class="outline-5">
|
||||
<h5 id="org9724533"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orge15f565" class="outline-5">
|
||||
<h5 id="orge15f565"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa89bb2" class="outline-4">
|
||||
<h4 id="orgfa89bb2"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf66b3fe" class="outline-4">
|
||||
<h4 id="orgf66b3fe"><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_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3887448" class="outline-4">
|
||||
<h4 id="org3887448"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgeff6b95" class="outline-4">
|
||||
<h4 id="orgeff6b95"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ 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="orge1806fa"><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_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgefc02bb"><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_woodbury_2x2_</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;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc142e4" class="outline-4">
|
||||
<h4 id="orgdc142e4"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgae64b69" class="outline-4">
|
||||
<h4 id="orgae64b69"><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-orgbce257b" class="outline-4">
|
||||
<h4 id="orgbce257b"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org5fdd27d" class="outline-4">
|
||||
<h4 id="org5fdd27d"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83f665d" class="outline-4">
|
||||
<h4 id="org83f665d"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org3661773" class="outline-4">
|
||||
<h4 id="org3661773"><span class="section-number-4">4.1.9</span> Tests</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>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org84ffca6" class="outline-2">
|
||||
<h2 id="org84ffca6"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org1b902a2" class="outline-2">
|
||||
<h2 id="org1b902a2"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgac5a26f" class="outline-3">
|
||||
<h3 id="orgac5a26f"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgc6b4e40" class="outline-3">
|
||||
<h3 id="orgc6b4e40"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef0298a" class="outline-4">
|
||||
<h4 id="orgef0298a"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgc94efb8" class="outline-4">
|
||||
<h4 id="orgc94efb8"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9388f9c" class="outline-4">
|
||||
<h4 id="org9388f9c"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org44f2dc5" class="outline-4">
|
||||
<h4 id="org44f2dc5"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org389111f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga5e3d17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78b3903" class="outline-4">
|
||||
<h4 id="org78b3903"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org3bb26d9" class="outline-4">
|
||||
<h4 id="org3bb26d9"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbaab57e" class="outline-4">
|
||||
<h4 id="orgbaab57e"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgd677b43" class="outline-4">
|
||||
<h4 id="orgd677b43"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga085112" class="outline-5">
|
||||
<h5 id="orga085112"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org9511294" class="outline-5">
|
||||
<h5 id="org9511294"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org690414b" class="outline-4">
|
||||
<h4 id="org690414b"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf067d44" class="outline-4">
|
||||
<h4 id="orgf067d44"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c8607a" class="outline-4">
|
||||
<h4 id="org4c8607a"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgf0ec943" class="outline-4">
|
||||
<h4 id="orgf0ec943"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ 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="org6d85d74"><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_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgb5c3cf4"><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_woodbury_3x3_</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;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8259bd7" class="outline-4">
|
||||
<h4 id="org8259bd7"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgde2185f" class="outline-4">
|
||||
<h4 id="orgde2185f"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41591f8" class="outline-4">
|
||||
<h4 id="org41591f8"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org7896467" class="outline-4">
|
||||
<h4 id="org7896467"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2862195" class="outline-4">
|
||||
<h4 id="org2862195"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org8043627" class="outline-4">
|
||||
<h4 id="org8043627"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc68d048" class="outline-2">
|
||||
<h2 id="orgc68d048"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org5a840a3" class="outline-2">
|
||||
<h2 id="org5a840a3"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org170c590" class="outline-3">
|
||||
<h3 id="org170c590"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orga050147" class="outline-3">
|
||||
<h3 id="orga050147"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a75e6f" class="outline-4">
|
||||
<h4 id="org0a75e6f"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org1a54ddd" class="outline-4">
|
||||
<h4 id="org1a54ddd"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa7dec4" class="outline-4">
|
||||
<h4 id="orgaa7dec4"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org8e09e0e" class="outline-4">
|
||||
<h4 id="org8e09e0e"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org16f94e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf9f507e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfef3ffd" class="outline-4">
|
||||
<h4 id="orgfef3ffd"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgdd71d3d" class="outline-4">
|
||||
<h4 id="orgdd71d3d"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cb8ade" class="outline-4">
|
||||
<h4 id="org3cb8ade"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org911127e" class="outline-4">
|
||||
<h4 id="org911127e"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b92c41" class="outline-5">
|
||||
<h5 id="org1b92c41"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org04eaa7b" class="outline-5">
|
||||
<h5 id="org04eaa7b"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org333854a" class="outline-4">
|
||||
<h4 id="org333854a"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org32843ca" class="outline-4">
|
||||
<h4 id="org32843ca"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<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> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6e4428" class="outline-4">
|
||||
<h4 id="orge6e4428"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org46145b4" class="outline-4">
|
||||
<h4 id="org46145b4"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org21eddb2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org04af02c"><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>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org569f0ce" class="outline-4">
|
||||
<h4 id="org569f0ce"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgaa9fa94" class="outline-4">
|
||||
<h4 id="orgaa9fa94"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf823320" class="outline-4">
|
||||
<h4 id="orgf823320"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org475bf1a" class="outline-4">
|
||||
<h4 id="org475bf1a"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45bf8e4" class="outline-4">
|
||||
<h4 id="org45bf8e4"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org1bfbb86" class="outline-4">
|
||||
<h4 id="org1bfbb86"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org8efff05" class="outline-2">
|
||||
<h2 id="org8efff05"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org1b9c251" class="outline-2">
|
||||
<h2 id="org1b9c251"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<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);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#org6ae6eb0">1. CHBrClF</a>
|
||||
<li><a href="#orgb3eab25">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orga35d3e1">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3f824c5">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgcbb7901">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9b58ae5">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgc939a40">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6c54df5">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org38c9fe3">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgf4ec9b3">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf86a8a4">2. N2</a>
|
||||
<li><a href="#orgc9e520d">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgca87eb9">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8493cf7">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgf176804">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgcddb5c3">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgba3be67">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org377c6a5">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ae6eb0" class="outline-2">
|
||||
<h2 id="org6ae6eb0"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgb3eab25" class="outline-2">
|
||||
<h2 id="orgb3eab25"><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-orga35d3e1" class="outline-3">
|
||||
<h3 id="orga35d3e1"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc939a40" class="outline-3">
|
||||
<h3 id="orgc939a40"><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-org3f824c5" class="outline-3">
|
||||
<h3 id="org3f824c5"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org6c54df5" class="outline-3">
|
||||
<h3 id="org6c54df5"><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-orgcbb7901" class="outline-3">
|
||||
<h3 id="orgcbb7901"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org38c9fe3" class="outline-3">
|
||||
<h3 id="org38c9fe3"><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-org9b58ae5" class="outline-3">
|
||||
<h3 id="org9b58ae5"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgf4ec9b3" class="outline-3">
|
||||
<h3 id="orgf4ec9b3"><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-orgf86a8a4" class="outline-2">
|
||||
<h2 id="orgf86a8a4"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgc9e520d" class="outline-2">
|
||||
<h2 id="orgc9e520d"><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-orgca87eb9" class="outline-3">
|
||||
<h3 id="orgca87eb9"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgcddb5c3" class="outline-3">
|
||||
<h3 id="orgcddb5c3"><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-org8493cf7" class="outline-3">
|
||||
<h3 id="org8493cf7"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgba3be67" class="outline-3">
|
||||
<h3 id="orgba3be67"><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-orgf176804" class="outline-3">
|
||||
<h3 id="orgf176804"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org377c6a5" class="outline-3">
|
||||
<h3 id="org377c6a5"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#org6502742">1. Local functions</a>
|
||||
<li><a href="#orgf814289">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5dfe66d">1.1. Open file</a></li>
|
||||
<li><a href="#org5b51388">1.2. Electron</a></li>
|
||||
<li><a href="#org284f025">1.3. Nucleus</a>
|
||||
<li><a href="#orgede1612">1.1. Open file</a></li>
|
||||
<li><a href="#org60bdcd5">1.2. Electron</a></li>
|
||||
<li><a href="#org9d5b31c">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org55c0f8b">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org9851a64">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org84ce8e8">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org1d3edc5">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org7cc4b7b">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org138fd49">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org213a1df">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org385ef18">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgadfcd70">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org5d35809">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org84cbab6">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org04f9811">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org6a33c78">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org9669260">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga3d7ed1">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org310ab86">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org2f90263">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org2eddd5b">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgcedb932">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc84746d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org3f29cf5">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgfa00a14">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org923cfc4">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org0f1f41e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgeca2636">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgfcda10f">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org5846c42">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org9f3c0bc">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgfb303b3">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga6a3b8b">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6c19df3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgc4cb54e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgab4c7c7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga3b1ae8">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org4dfb6a1">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb22267a">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb83e9a6">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org43f9385">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org1b586d7">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org86b1de8">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgb3d9b34">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4cb8f9f">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a530ce">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org1412f06">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org00b9d9f">2. Read everything</a></li>
|
||||
<li><a href="#org582024d">3. Test</a>
|
||||
<li><a href="#orgda39af9">2. Read everything</a></li>
|
||||
<li><a href="#org21e5396">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org076bc4c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orga413c27">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge7564a9">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org56df46b">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orga1b8cfc">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgcc30495">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgd9a2f68">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3591e08">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-org6502742" class="outline-2">
|
||||
<h2 id="org6502742"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgf814289" class="outline-2">
|
||||
<h2 id="orgf814289"><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-org5dfe66d" class="outline-3">
|
||||
<h3 id="org5dfe66d"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgede1612" class="outline-3">
|
||||
<h3 id="orgede1612"><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-org5b51388" class="outline-3">
|
||||
<h3 id="org5b51388"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org60bdcd5" class="outline-3">
|
||||
<h3 id="org60bdcd5"><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-org284f025" class="outline-3">
|
||||
<h3 id="org284f025"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org9d5b31c" class="outline-3">
|
||||
<h3 id="org9d5b31c"><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-org55c0f8b" class="outline-4">
|
||||
<h4 id="org55c0f8b"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org1d3edc5" class="outline-4">
|
||||
<h4 id="org1d3edc5"><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-org9851a64" class="outline-4">
|
||||
<h4 id="org9851a64"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org7cc4b7b" class="outline-4">
|
||||
<h4 id="org7cc4b7b"><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-org84ce8e8" class="outline-4">
|
||||
<h4 id="org84ce8e8"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org138fd49" class="outline-4">
|
||||
<h4 id="org138fd49"><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-org213a1df" class="outline-3">
|
||||
<h3 id="org213a1df"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org385ef18" class="outline-3">
|
||||
<h3 id="org385ef18"><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-orgadfcd70" class="outline-4">
|
||||
<h4 id="orgadfcd70"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org923cfc4" class="outline-4">
|
||||
<h4 id="org923cfc4"><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-org5d35809" class="outline-4">
|
||||
<h4 id="org5d35809"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org0f1f41e" class="outline-4">
|
||||
<h4 id="org0f1f41e"><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-org84cbab6" class="outline-4">
|
||||
<h4 id="org84cbab6"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgeca2636" class="outline-4">
|
||||
<h4 id="orgeca2636"><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-org04f9811" class="outline-4">
|
||||
<h4 id="org04f9811"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgfcda10f" class="outline-4">
|
||||
<h4 id="orgfcda10f"><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-org6a33c78" class="outline-4">
|
||||
<h4 id="org6a33c78"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org5846c42" class="outline-4">
|
||||
<h4 id="org5846c42"><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-org9669260" class="outline-4">
|
||||
<h4 id="org9669260"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org9f3c0bc" class="outline-4">
|
||||
<h4 id="org9f3c0bc"><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-orga3d7ed1" class="outline-4">
|
||||
<h4 id="orga3d7ed1"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgfb303b3" class="outline-4">
|
||||
<h4 id="orgfb303b3"><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-org310ab86" class="outline-4">
|
||||
<h4 id="org310ab86"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orga6a3b8b" class="outline-4">
|
||||
<h4 id="orga6a3b8b"><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">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f90263" class="outline-4">
|
||||
<h4 id="org2f90263"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org6c19df3" class="outline-4">
|
||||
<h4 id="org6c19df3"><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">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2eddd5b" class="outline-4">
|
||||
<h4 id="org2eddd5b"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgc4cb54e" class="outline-4">
|
||||
<h4 id="orgc4cb54e"><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">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcedb932" class="outline-4">
|
||||
<h4 id="orgcedb932"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgab4c7c7" class="outline-4">
|
||||
<h4 id="orgab4c7c7"><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">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc84746d" class="outline-4">
|
||||
<h4 id="orgc84746d"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orga3b1ae8" class="outline-4">
|
||||
<h4 id="orga3b1ae8"><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">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f29cf5" class="outline-4">
|
||||
<h4 id="org3f29cf5"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org4dfb6a1" class="outline-4">
|
||||
<h4 id="org4dfb6a1"><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">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa00a14" class="outline-4">
|
||||
<h4 id="orgfa00a14"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgb22267a" class="outline-4">
|
||||
<h4 id="orgb22267a"><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">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb83e9a6" class="outline-3">
|
||||
<h3 id="orgb83e9a6"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org43f9385" class="outline-3">
|
||||
<h3 id="org43f9385"><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.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b586d7" class="outline-4">
|
||||
<h4 id="org1b586d7"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgb3d9b34" class="outline-4">
|
||||
<h4 id="orgb3d9b34"><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;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86b1de8" class="outline-4">
|
||||
<h4 id="org86b1de8"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4cb8f9f" class="outline-4">
|
||||
<h4 id="org4cb8f9f"><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">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a530ce" class="outline-3">
|
||||
<h3 id="org5a530ce"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org1412f06" class="outline-3">
|
||||
<h3 id="org1412f06"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org00b9d9f" class="outline-2">
|
||||
<h2 id="org00b9d9f"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgda39af9" class="outline-2">
|
||||
<h2 id="orgda39af9"><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>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org582024d" class="outline-2">
|
||||
<h2 id="org582024d"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org21e5396" class="outline-2">
|
||||
<h2 id="org21e5396"><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
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org076bc4c" class="outline-4">
|
||||
<h4 id="org076bc4c"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orga1b8cfc" class="outline-4">
|
||||
<h4 id="orga1b8cfc"><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>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga413c27" class="outline-4">
|
||||
<h4 id="orga413c27"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgcc30495" class="outline-4">
|
||||
<h4 id="orgcc30495"><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>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7564a9" class="outline-4">
|
||||
<h4 id="orge7564a9"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgd9a2f68" class="outline-4">
|
||||
<h4 id="orgd9a2f68"><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>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56df46b" class="outline-4">
|
||||
<h4 id="org56df46b"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org3591e08" class="outline-4">
|
||||
<h4 id="org3591e08"><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>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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>
|
||||
<!-- 2023-11-30 Thu 11:57 -->
|
||||
<!-- 2023-11-30 Thu 18:15 -->
|
||||
<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="#orgca1aa3a">1. Verificarlo probes</a>
|
||||
<li><a href="#org060a77f">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org20d5f26">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org323230c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org18f7529">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgd6cf84d">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orga6b18ed">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org909bdd6">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge9a0d7d">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgcbfd8f6">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org7cf4753">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org4bcbf94">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="#org89a90fd">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org0ff6108">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca1aa3a" class="outline-2">
|
||||
<h2 id="orgca1aa3a"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org060a77f" class="outline-2">
|
||||
<h2 id="org060a77f"><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-org20d5f26" class="outline-3">
|
||||
<h3 id="org20d5f26"><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-org909bdd6" class="outline-3">
|
||||
<h3 id="org909bdd6"><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-org323230c" class="outline-3">
|
||||
<h3 id="org323230c"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orge9a0d7d" class="outline-3">
|
||||
<h3 id="orge9a0d7d"><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-org18f7529" class="outline-3">
|
||||
<h3 id="org18f7529"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgcbfd8f6" class="outline-3">
|
||||
<h3 id="orgcbfd8f6"><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-orgd6cf84d" class="outline-3">
|
||||
<h3 id="orgd6cf84d"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org7cf4753" class="outline-3">
|
||||
<h3 id="org7cf4753"><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-orga6b18ed" class="outline-3">
|
||||
<h3 id="orga6b18ed"><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-org4bcbf94" class="outline-3">
|
||||
<h3 id="org4bcbf94"><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-org89a90fd" class="outline-2">
|
||||
<h2 id="org89a90fd"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org0ff6108" class="outline-2">
|
||||
<h2 id="org0ff6108"><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: 2023-11-30 Thu 11:57</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 18:15</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