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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-13 Wed 14:23 -->
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<!-- 2023-09-14 Thu 09:01 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2023-09-13 Wed 14:23</p>
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||||
<p class="date">Created: 2023-09-14 Thu 09:01</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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<!-- 2023-09-13 Wed 14:23 -->
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||||
<!-- 2023-09-14 Thu 09:01 -->
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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.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
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||||
<li><a href="#org8584dba">1. Installing QMCkl</a>
|
||||
<li><a href="#org68574fe">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0161ec">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org219fe4a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org65e1370">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org4eb85ad">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org44f019d">2. Using QMCkl</a></li>
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||||
<li><a href="#org2be1cee">3. Developing in QMCkl</a>
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||||
<li><a href="#orgcccdaaf">2. Using QMCkl</a></li>
|
||||
<li><a href="#org60e46f7">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org5cca8a3">3.1. Literate programming</a></li>
|
||||
<li><a href="#org541f5d0">3.2. Source code editing</a></li>
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||||
<li><a href="#org606c3a8">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgc343502">3.4. Coding rules</a></li>
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||||
<li><a href="#orgea83ca4">3.5. Design of the library</a></li>
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||||
<li><a href="#org5071a4a">3.6. Naming conventions</a></li>
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||||
<li><a href="#org7136905">3.7. Application programming interface</a></li>
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||||
<li><a href="#org57ca398">3.8. Global state</a></li>
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||||
<li><a href="#org6888474">3.9. Headers</a></li>
|
||||
<li><a href="#org950188b">3.10. Low-level functions</a></li>
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||||
<li><a href="#org35984ad">3.11. High-level functions</a></li>
|
||||
<li><a href="#org070c510">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org0be3298">3.13. Algorithms</a></li>
|
||||
<li><a href="#org912fa07">3.1. Literate programming</a></li>
|
||||
<li><a href="#orge981d86">3.2. Source code editing</a></li>
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||||
<li><a href="#orgcda2a21">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org6c480d5">3.4. Coding rules</a></li>
|
||||
<li><a href="#org144ada3">3.5. Design of the library</a></li>
|
||||
<li><a href="#org48e2bb5">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org456fd26">3.7. Application programming interface</a></li>
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||||
<li><a href="#org0d1fa0f">3.8. Global state</a></li>
|
||||
<li><a href="#org5df869f">3.9. Headers</a></li>
|
||||
<li><a href="#org5082489">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgcbe2139">3.11. High-level functions</a></li>
|
||||
<li><a href="#org91a7e53">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org1e5a256">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-org8584dba" class="outline-2">
|
||||
<h2 id="org8584dba"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org68574fe" class="outline-2">
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||||
<h2 id="org68574fe"><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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||||
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||||
<div id="outline-container-orgc0161ec" class="outline-3">
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||||
<h3 id="orgc0161ec"><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-org65e1370" class="outline-3">
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||||
<h3 id="org65e1370"><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-org219fe4a" class="outline-3">
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<h3 id="org219fe4a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org4eb85ad" class="outline-3">
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||||
<h3 id="org4eb85ad"><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-org44f019d" class="outline-2">
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<h2 id="org44f019d"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgcccdaaf" class="outline-2">
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||||
<h2 id="orgcccdaaf"><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-org2be1cee" class="outline-2">
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||||
<h2 id="org2be1cee"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org60e46f7" class="outline-2">
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||||
<h2 id="org60e46f7"><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-org5cca8a3" class="outline-3">
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<h3 id="org5cca8a3"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org912fa07" class="outline-3">
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||||
<h3 id="org912fa07"><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-org541f5d0" class="outline-3">
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<h3 id="org541f5d0"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orge981d86" class="outline-3">
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||||
<h3 id="orge981d86"><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-org606c3a8" class="outline-3">
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||||
<h3 id="org606c3a8"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orgcda2a21" class="outline-3">
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||||
<h3 id="orgcda2a21"><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-orgc343502" class="outline-3">
|
||||
<h3 id="orgc343502"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org6c480d5" class="outline-3">
|
||||
<h3 id="org6c480d5"><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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||||
|
||||
<div id="outline-container-orgea83ca4" class="outline-3">
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||||
<h3 id="orgea83ca4"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org144ada3" class="outline-3">
|
||||
<h3 id="org144ada3"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -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-org5071a4a" class="outline-3">
|
||||
<h3 id="org5071a4a"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org48e2bb5" class="outline-3">
|
||||
<h3 id="org48e2bb5"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org7136905" class="outline-3">
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||||
<h3 id="org7136905"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org456fd26" class="outline-3">
|
||||
<h3 id="org456fd26"><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">
|
||||
<p>
|
||||
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-org57ca398" class="outline-3">
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||||
<h3 id="org57ca398"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org0d1fa0f" class="outline-3">
|
||||
<h3 id="org0d1fa0f"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgabdc980">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgb82e20c">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
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QMCkl functions.
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||||
</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org6888474" class="outline-3">
|
||||
<h3 id="org6888474"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org5df869f" class="outline-3">
|
||||
<h3 id="org5df869f"><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-org950188b" class="outline-3">
|
||||
<h3 id="org950188b"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org5082489" class="outline-3">
|
||||
<h3 id="org5082489"><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="#orgabdc980"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgb82e20c"><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-org35984ad" class="outline-3">
|
||||
<h3 id="org35984ad"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgcbe2139" class="outline-3">
|
||||
<h3 id="orgcbe2139"><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-org070c510" class="outline-3">
|
||||
<h3 id="org070c510"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org91a7e53" class="outline-3">
|
||||
<h3 id="org91a7e53"><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="#orgabdc980"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgb82e20c"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0be3298" class="outline-3">
|
||||
<h3 id="org0be3298"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org1e5a256" class="outline-3">
|
||||
<h3 id="org1e5a256"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org208c888">1. Introduction</a></li>
|
||||
<li><a href="#orgb0cd528">2. Context</a>
|
||||
<li><a href="#org7e7c832">1. Introduction</a></li>
|
||||
<li><a href="#org046df03">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge4aa8a8">2.1. Constant data</a>
|
||||
<li><a href="#orgdfd1fd1">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org666b57e">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org1dc6788">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3098b3">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org94b0ced">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org730225e">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc75e0ec">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org379d9ba">2.1.2. Access functions</a>
|
||||
<li><a href="#org0acfc4d">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6b02569">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgc77257d">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgdb9c8bb">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org298e1e6">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f04d23">2.2. Computed data</a>
|
||||
<li><a href="#org8c6ed59">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org8600b33">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgef071c5">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org8dd34f4">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgdc3f976">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd07072c">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org3bfb4a2">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9bd900">3. Radial part</a>
|
||||
<li><a href="#org79e79a8">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf1601b">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf63b3d0">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2303664">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org38dc796">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org91dd221">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgfdd243c">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9a818a">4. Polynomial part</a>
|
||||
<li><a href="#org7e1d87c">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org55e334b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org8c89db4">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org381a66c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org5717c40">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7df124a">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orge6fee96">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org6642f0f">5.1. Values only</a>
|
||||
<li><a href="#orgd03e5dc">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org594147b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga544dd5">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orge274230">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org4f9e12b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org76bb9ab">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgdd952c5">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9927a17">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgba48ca9">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org813772d">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgdf467f7">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org64b7867">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgf8746d8">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org682c146">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orga51777f">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org208c888" class="outline-2">
|
||||
<h2 id="org208c888"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org7e7c832" class="outline-2">
|
||||
<h2 id="org7e7c832"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0cd528" class="outline-2">
|
||||
<h2 id="orgb0cd528"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org046df03" class="outline-2">
|
||||
<h2 id="org046df03"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge4aa8a8" class="outline-3">
|
||||
<h3 id="orge4aa8a8"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgdfd1fd1" class="outline-3">
|
||||
<h3 id="orgdfd1fd1"><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="orge4adbc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae8f975" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgecadbc4"><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="org04a3c34"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org09fc6af"><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="org7bfcc1e"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org666b57e" class="outline-4">
|
||||
<h4 id="org666b57e"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org1dc6788" class="outline-4">
|
||||
<h4 id="org1dc6788"><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="#orgb0cd528">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org046df03">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3098b3" class="outline-5">
|
||||
<h5 id="orgf3098b3"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org730225e" class="outline-5">
|
||||
<h5 id="org730225e"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94b0ced" class="outline-5">
|
||||
<h5 id="org94b0ced"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc75e0ec" class="outline-5">
|
||||
<h5 id="orgc75e0ec"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org379d9ba" class="outline-4">
|
||||
<h4 id="org379d9ba"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org0acfc4d" class="outline-4">
|
||||
<h4 id="org0acfc4d"><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="#orgb0cd528">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org046df03">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b02569" class="outline-5">
|
||||
<h5 id="org6b02569"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgdb9c8bb" class="outline-5">
|
||||
<h5 id="orgdb9c8bb"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc77257d" class="outline-5">
|
||||
<h5 id="orgc77257d"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org298e1e6" class="outline-5">
|
||||
<h5 id="org298e1e6"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f04d23" class="outline-3">
|
||||
<h3 id="org2f04d23"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org8c6ed59" class="outline-3">
|
||||
<h3 id="org8c6ed59"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8600b33" class="outline-4">
|
||||
<h4 id="org8600b33"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgdc3f976" class="outline-4">
|
||||
<h4 id="orgdc3f976"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef071c5" class="outline-4">
|
||||
<h4 id="orgef071c5"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgd07072c" class="outline-4">
|
||||
<h4 id="orgd07072c"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dd34f4" class="outline-4">
|
||||
<h4 id="org8dd34f4"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org3bfb4a2" class="outline-4">
|
||||
<h4 id="org3bfb4a2"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgf63b3d0">3.2</a>.
|
||||
See section <a href="#org91dd221">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#orgf63b3d0">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org2303664">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgfdd243c">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org2303664">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="#org7df124a">5</a>.
|
||||
See section <a href="#orge6fee96">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org7df124a">5</a>.
|
||||
the current coordinates. See section <a href="#orge6fee96">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9bd900" class="outline-2">
|
||||
<h2 id="orgb9bd900"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org79e79a8" class="outline-2">
|
||||
<h2 id="org79e79a8"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgcf1601b" class="outline-3">
|
||||
<h3 id="orgcf1601b"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org38dc796" class="outline-3">
|
||||
<h3 id="org38dc796"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf63b3d0" class="outline-3">
|
||||
<h3 id="orgf63b3d0"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org91dd221" class="outline-3">
|
||||
<h3 id="org91dd221"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org4a640ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1092568" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2303664" class="outline-3">
|
||||
<h3 id="org2303664"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgfdd243c" class="outline-3">
|
||||
<h3 id="orgfdd243c"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org217c4e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f92af5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9a818a" class="outline-2">
|
||||
<h2 id="orgc9a818a"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org7e1d87c" class="outline-2">
|
||||
<h2 id="org7e1d87c"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55e334b" class="outline-3">
|
||||
<h3 id="org55e334b"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org381a66c" class="outline-3">
|
||||
<h3 id="org381a66c"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org446d256" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58c3268" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c89db4" class="outline-3">
|
||||
<h3 id="org8c89db4"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org5717c40" class="outline-3">
|
||||
<h3 id="org5717c40"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org57b9e6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14e14a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3217,18 +3217,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7df124a" class="outline-2">
|
||||
<h2 id="org7df124a"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orge6fee96" class="outline-2">
|
||||
<h2 id="orge6fee96"><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-org6642f0f" class="outline-3">
|
||||
<h3 id="org6642f0f"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgd03e5dc" class="outline-3">
|
||||
<h3 id="orgd03e5dc"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org594147b" class="outline-4">
|
||||
<h4 id="org594147b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org4f9e12b" class="outline-4">
|
||||
<h4 id="org4f9e12b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org283d16d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b7e6da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3465,10 +3465,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga544dd5" class="outline-4">
|
||||
<h4 id="orga544dd5"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org76bb9ab" class="outline-4">
|
||||
<h4 id="org76bb9ab"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org587bbf4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9a8bd37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3626,8 +3626,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge274230" class="outline-4">
|
||||
<h4 id="orge274230"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgdd952c5" class="outline-4">
|
||||
<h4 id="orgdd952c5"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3676,14 +3676,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9927a17" class="outline-3">
|
||||
<h3 id="org9927a17"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgba48ca9" class="outline-3">
|
||||
<h3 id="orgba48ca9"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org813772d" class="outline-4">
|
||||
<h4 id="org813772d"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgf8746d8" class="outline-4">
|
||||
<h4 id="orgf8746d8"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org7452ace" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82a6af6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3949,10 +3949,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf467f7" class="outline-4">
|
||||
<h4 id="orgdf467f7"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org682c146" class="outline-4">
|
||||
<h4 id="org682c146"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org95517d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93f846d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4111,8 +4111,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org64b7867" class="outline-4">
|
||||
<h4 id="org64b7867"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orga51777f" class="outline-4">
|
||||
<h4 id="orga51777f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4164,7 +4164,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#org3ee5d90">-</a></li>
|
||||
<li><a href="#org987d788">1. Data types</a>
|
||||
<li><a href="#org2b566e1">-</a></li>
|
||||
<li><a href="#org500cf24">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgb988f6b">1.1. Vector</a></li>
|
||||
<li><a href="#orge20a4d4">1.2. Matrix</a></li>
|
||||
<li><a href="#org43e52c0">1.3. Tensor</a></li>
|
||||
<li><a href="#org9a88c52">1.4. Reshaping</a>
|
||||
<li><a href="#org289595b">1.1. Vector</a></li>
|
||||
<li><a href="#org312b786">1.2. Matrix</a></li>
|
||||
<li><a href="#orge48faea">1.3. Tensor</a></li>
|
||||
<li><a href="#org8933873">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org4a39035">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0a26599">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgec07f9d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgfaff3d8">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orge37a199">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orged87f01">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgd594653">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org13833d5">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org187370e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org3a0b2e9">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgdd8df9b">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgf825e5d">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge60cec9">1.5. Access macros</a></li>
|
||||
<li><a href="#orgad8fd14">1.6. Set all elements</a>
|
||||
<li><a href="#org8dcd3f1">1.5. Access macros</a></li>
|
||||
<li><a href="#orgff996b8">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org8ce6bc5">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgf96f54e">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgc4c5a03">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgd6ca57a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orge8f7d6c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge39782d">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb3a225b">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgb150823">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org08fdcbb">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgdf61dd4">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga9c6878">2. Matrix operations</a>
|
||||
<li><a href="#org36532bb">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org37d622b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org73f76d2">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org0a14dd2">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org921a737">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org8eb8314">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org37fd457">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb1bb947">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org7f6ac21">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orge92e645">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga681780">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org206794f">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgf27d953">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdadeee4">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org54780fb">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36156f3">3. Utilities</a></li>
|
||||
<li><a href="#org8002866">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ee5d90" class="outline-2">
|
||||
<h2 id="org3ee5d90">-</h2>
|
||||
<div class="outline-text-2" id="text-org3ee5d90">
|
||||
<div id="outline-container-org2b566e1" class="outline-2">
|
||||
<h2 id="org2b566e1">-</h2>
|
||||
<div class="outline-text-2" id="text-org2b566e1">
|
||||
<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-org987d788" class="outline-2">
|
||||
<h2 id="org987d788"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org500cf24" class="outline-2">
|
||||
<h2 id="org500cf24"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb988f6b" class="outline-3">
|
||||
<h3 id="orgb988f6b"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org289595b" class="outline-3">
|
||||
<h3 id="org289595b"><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-orge20a4d4" class="outline-3">
|
||||
<h3 id="orge20a4d4"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org312b786" class="outline-3">
|
||||
<h3 id="org312b786"><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-org43e52c0" class="outline-3">
|
||||
<h3 id="org43e52c0"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orge48faea" class="outline-3">
|
||||
<h3 id="orge48faea"><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-org9a88c52" class="outline-3">
|
||||
<h3 id="org9a88c52"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org8933873" class="outline-3">
|
||||
<h3 id="org8933873"><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-org4a39035" class="outline-4">
|
||||
<h4 id="org4a39035"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgd594653" class="outline-4">
|
||||
<h4 id="orgd594653"><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-org0a26599" class="outline-4">
|
||||
<h4 id="org0a26599"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org13833d5" class="outline-4">
|
||||
<h4 id="org13833d5"><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-orgec07f9d" class="outline-4">
|
||||
<h4 id="orgec07f9d"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org187370e" class="outline-4">
|
||||
<h4 id="org187370e"><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-orgfaff3d8" class="outline-4">
|
||||
<h4 id="orgfaff3d8"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org3a0b2e9" class="outline-4">
|
||||
<h4 id="org3a0b2e9"><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-orge37a199" class="outline-4">
|
||||
<h4 id="orge37a199"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgdd8df9b" class="outline-4">
|
||||
<h4 id="orgdd8df9b"><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-orged87f01" class="outline-4">
|
||||
<h4 id="orged87f01"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgf825e5d" class="outline-4">
|
||||
<h4 id="orgf825e5d"><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-orge60cec9" class="outline-3">
|
||||
<h3 id="orge60cec9"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org8dcd3f1" class="outline-3">
|
||||
<h3 id="org8dcd3f1"><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-orgad8fd14" class="outline-3">
|
||||
<h3 id="orgad8fd14"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgff996b8" class="outline-3">
|
||||
<h3 id="orgff996b8"><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-org8ce6bc5" class="outline-4">
|
||||
<h4 id="org8ce6bc5"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgd6ca57a" class="outline-4">
|
||||
<h4 id="orgd6ca57a"><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-orgf96f54e" class="outline-4">
|
||||
<h4 id="orgf96f54e"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orge8f7d6c" class="outline-4">
|
||||
<h4 id="orge8f7d6c"><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-orgc4c5a03" class="outline-4">
|
||||
<h4 id="orgc4c5a03"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orge39782d" class="outline-4">
|
||||
<h4 id="orge39782d"><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-orgb3a225b" class="outline-3">
|
||||
<h3 id="orgb3a225b"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org08fdcbb" class="outline-3">
|
||||
<h3 id="org08fdcbb"><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-orgb150823" class="outline-3">
|
||||
<h3 id="orgb150823"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgdf61dd4" class="outline-3">
|
||||
<h3 id="orgdf61dd4"><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-orga9c6878" class="outline-2">
|
||||
<h2 id="orga9c6878"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org36532bb" class="outline-2">
|
||||
<h2 id="org36532bb"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org37d622b" class="outline-3">
|
||||
<h3 id="org37d622b"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org37fd457" class="outline-3">
|
||||
<h3 id="org37fd457"><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="org6e03ef8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbed8dd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73f76d2" class="outline-3">
|
||||
<h3 id="org73f76d2"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgb1bb947" class="outline-3">
|
||||
<h3 id="orgb1bb947"><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="org2741fc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org893fb1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a14dd2" class="outline-3">
|
||||
<h3 id="org0a14dd2"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org7f6ac21" class="outline-3">
|
||||
<h3 id="org7f6ac21"><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="orgff22b92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd0d02d" 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-org921a737" class="outline-3">
|
||||
<h3 id="org921a737"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orge92e645" class="outline-3">
|
||||
<h3 id="orge92e645"><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="orgc5121a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1406ec8" 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-org8eb8314" class="outline-3">
|
||||
<h3 id="org8eb8314"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orga681780" class="outline-3">
|
||||
<h3 id="orga681780"><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="orgfbfee17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd502dd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org206794f" class="outline-4">
|
||||
<h4 id="org206794f"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgf27d953" class="outline-4">
|
||||
<h4 id="orgf27d953"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdadeee4" class="outline-3">
|
||||
<h3 id="orgdadeee4"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org54780fb" class="outline-3">
|
||||
<h3 id="org54780fb"><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-org36156f3" class="outline-2">
|
||||
<h2 id="org36156f3"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org8002866" class="outline-2">
|
||||
<h2 id="org8002866"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#org83398a7">1. Context handling</a>
|
||||
<li><a href="#org4fe5eae">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgb25621d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgae57a0c">1.2. Creation</a></li>
|
||||
<li><a href="#orgad87818">1.3. Locking</a></li>
|
||||
<li><a href="#org2816fff">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org10f0377">1.5. Destroy</a></li>
|
||||
<li><a href="#org2077347">1.1. Data structure</a></li>
|
||||
<li><a href="#org482fcd4">1.2. Creation</a></li>
|
||||
<li><a href="#orge88cda8">1.3. Locking</a></li>
|
||||
<li><a href="#orgb101e4b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgbd47179">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83398a7" class="outline-2">
|
||||
<h2 id="org83398a7"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org4fe5eae" class="outline-2">
|
||||
<h2 id="org4fe5eae"><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="org6924afa"><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="org32c5de7"><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-orgb25621d" class="outline-3">
|
||||
<h3 id="orgb25621d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2077347" class="outline-3">
|
||||
<h3 id="org2077347"><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="#orgae57a0c"><code>qmckl_context_create</code></a> <a href="#org10f0377"><code>qmckl_context_destroy</code></a> and <a href="#org2816fff"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org482fcd4"><code>qmckl_context_create</code></a> <a href="#orgbd47179"><code>qmckl_context_destroy</code></a> and <a href="#orgb101e4b"><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-orgae57a0c" class="outline-3">
|
||||
<h3 id="orgae57a0c"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org482fcd4" class="outline-3">
|
||||
<h3 id="org482fcd4"><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-orgad87818" class="outline-3">
|
||||
<h3 id="orgad87818"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orge88cda8" class="outline-3">
|
||||
<h3 id="orge88cda8"><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-org2816fff" class="outline-3">
|
||||
<h3 id="org2816fff"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgb101e4b" class="outline-3">
|
||||
<h3 id="orgb101e4b"><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-org10f0377" class="outline-3">
|
||||
<h3 id="org10f0377"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgbd47179" class="outline-3">
|
||||
<h3 id="orgbd47179"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#orgd9d1ace">1. Context</a>
|
||||
<li><a href="#org995f802">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6d53a67">1.1. Data structure</a></li>
|
||||
<li><a href="#org239b13b">1.2. Access functions</a></li>
|
||||
<li><a href="#org32b502d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org375595e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgce8fedf">1.5. Test</a></li>
|
||||
<li><a href="#orga4db14f">1.1. Data structure</a></li>
|
||||
<li><a href="#org9fdc272">1.2. Access functions</a></li>
|
||||
<li><a href="#org3efd3df">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb89d1cd">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1b81525">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea52ddd">2. Computation</a>
|
||||
<li><a href="#org67ec6ca">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc77e20a">2.1. Determinant matrix</a>
|
||||
<li><a href="#org1c3648b">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org7f57c71">2.1.1. Get</a></li>
|
||||
<li><a href="#orga321daa">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge33631e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4b06c27">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb4d061b">2.1.5. Test</a></li>
|
||||
<li><a href="#org3891ff7">2.1.1. Get</a></li>
|
||||
<li><a href="#org8051829">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb820c5e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org54dd4d0">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org7711367">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb155f0b">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orga6e6164">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org0699306">2.2.1. Get</a></li>
|
||||
<li><a href="#org4189ce6">2.2.2. Provide</a></li>
|
||||
<li><a href="#org87ed1f3">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org64cf2dd">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org6ae9107">2.2.1. Get</a></li>
|
||||
<li><a href="#org3cc2fef">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdda66f8">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd07a55b">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-orgd9d1ace" class="outline-2">
|
||||
<h2 id="orgd9d1ace"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org995f802" class="outline-2">
|
||||
<h2 id="org995f802"><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-org6d53a67" class="outline-3">
|
||||
<h3 id="org6d53a67"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga4db14f" class="outline-3">
|
||||
<h3 id="orga4db14f"><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-org239b13b" class="outline-3">
|
||||
<h3 id="org239b13b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9fdc272" class="outline-3">
|
||||
<h3 id="org9fdc272"><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-org32b502d" class="outline-3">
|
||||
<h3 id="org32b502d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3efd3df" class="outline-3">
|
||||
<h3 id="org3efd3df"><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-org375595e" class="outline-3">
|
||||
<h3 id="org375595e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgb89d1cd" class="outline-3">
|
||||
<h3 id="orgb89d1cd"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgce8fedf" class="outline-3">
|
||||
<h3 id="orgce8fedf"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org1b81525" class="outline-3">
|
||||
<h3 id="org1b81525"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgea52ddd" class="outline-2">
|
||||
<h2 id="orgea52ddd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org67ec6ca" class="outline-2">
|
||||
<h2 id="org67ec6ca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc77e20a" class="outline-3">
|
||||
<h3 id="orgc77e20a"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org1c3648b" class="outline-3">
|
||||
<h3 id="org1c3648b"><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-org7f57c71" class="outline-4">
|
||||
<h4 id="org7f57c71"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3891ff7" class="outline-4">
|
||||
<h4 id="org3891ff7"><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-orga321daa" class="outline-4">
|
||||
<h4 id="orga321daa"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8051829" class="outline-4">
|
||||
<h4 id="org8051829"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge33631e" class="outline-4">
|
||||
<h4 id="orge33631e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgb820c5e" class="outline-4">
|
||||
<h4 id="orgb820c5e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd582b3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16e0306" 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-org4b06c27" class="outline-4">
|
||||
<h4 id="org4b06c27"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org54dd4d0" class="outline-4">
|
||||
<h4 id="org54dd4d0"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org005814f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cbbda8" 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-orgb4d061b" class="outline-4">
|
||||
<h4 id="orgb4d061b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org7711367" class="outline-4">
|
||||
<h4 id="org7711367"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb155f0b" class="outline-3">
|
||||
<h3 id="orgb155f0b"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orga6e6164" class="outline-3">
|
||||
<h3 id="orga6e6164"><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-org0699306" class="outline-4">
|
||||
<h4 id="org0699306"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6ae9107" class="outline-4">
|
||||
<h4 id="org6ae9107"><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-org4189ce6" class="outline-4">
|
||||
<h4 id="org4189ce6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org3cc2fef" class="outline-4">
|
||||
<h4 id="org3cc2fef"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87ed1f3" class="outline-4">
|
||||
<h4 id="org87ed1f3"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgdda66f8" class="outline-4">
|
||||
<h4 id="orgdda66f8"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org0cee9f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e1ca31" 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-org64cf2dd" class="outline-4">
|
||||
<h4 id="org64cf2dd"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgd07a55b" class="outline-4">
|
||||
<h4 id="orgd07a55b"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgdf61ad3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc035a1c" 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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#org9763a18">1. Squared distance</a>
|
||||
<li><a href="#orgb801a3c">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orge2b73cc">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org19ab137">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcdfa1a3">1.1.1. Performance</a></li>
|
||||
<li><a href="#org6629ce8">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf1ac77">2. Distance</a>
|
||||
<li><a href="#orgb3c29b9">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2df3d23">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org002660f">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf5fe1af">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org42a89f4">2.1.2. C header</a></li>
|
||||
<li><a href="#org3d20412">2.1.3. Source</a></li>
|
||||
<li><a href="#org9c83c01">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgfd86b0e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1e9b0a2">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb660a60">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb2e9d51">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f4395f">3. Rescaled Distance</a>
|
||||
<li><a href="#orgf78cd2d">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga93b191">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgb732df6">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgad1799b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1020a6c">3.1.2. C header</a></li>
|
||||
<li><a href="#org3e43ddb">3.1.3. Source</a></li>
|
||||
<li><a href="#orgcaedc02">3.1.4. Performance</a></li>
|
||||
<li><a href="#org65cc8bc">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc0201d7">3.1.2. C header</a></li>
|
||||
<li><a href="#org7b9b316">3.1.3. Source</a></li>
|
||||
<li><a href="#orgae51e6a">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org870ef8b">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orga38d463">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org87a057c">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgabdef1e">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9763a18" class="outline-2">
|
||||
<h2 id="org9763a18"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgb801a3c" class="outline-2">
|
||||
<h2 id="orgb801a3c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orge2b73cc" class="outline-3">
|
||||
<h3 id="orge2b73cc"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org19ab137" class="outline-3">
|
||||
<h3 id="org19ab137"><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="orgadd7423" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3198d06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdfa1a3" class="outline-4">
|
||||
<h4 id="orgcdfa1a3"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org6629ce8" class="outline-4">
|
||||
<h4 id="org6629ce8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbf1ac77" class="outline-2">
|
||||
<h2 id="orgbf1ac77"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgb3c29b9" class="outline-2">
|
||||
<h2 id="orgb3c29b9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2df3d23" class="outline-3">
|
||||
<h3 id="org2df3d23"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org002660f" class="outline-3">
|
||||
<h3 id="org002660f"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org26b4932" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf4221f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5fe1af" class="outline-4">
|
||||
<h4 id="orgf5fe1af"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfd86b0e" class="outline-4">
|
||||
<h4 id="orgfd86b0e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42a89f4" class="outline-4">
|
||||
<h4 id="org42a89f4"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1e9b0a2" class="outline-4">
|
||||
<h4 id="org1e9b0a2"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d20412" class="outline-4">
|
||||
<h4 id="org3d20412"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb660a60" class="outline-4">
|
||||
<h4 id="orgb660a60"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c83c01" class="outline-4">
|
||||
<h4 id="org9c83c01"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb2e9d51" class="outline-4">
|
||||
<h4 id="orgb2e9d51"><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.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f4395f" class="outline-2">
|
||||
<h2 id="org9f4395f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgf78cd2d" class="outline-2">
|
||||
<h2 id="orgf78cd2d"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga93b191" class="outline-3">
|
||||
<h3 id="orga93b191"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgb732df6" class="outline-3">
|
||||
<h3 id="orgb732df6"><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
|
||||
@ -1029,7 +1029,7 @@ 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="orgc7eb18e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2eadbd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad1799b" class="outline-4">
|
||||
<h4 id="orgad1799b"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org65cc8bc" class="outline-4">
|
||||
<h4 id="org65cc8bc"><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>
|
||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1020a6c" class="outline-4">
|
||||
<h4 id="org1020a6c"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc0201d7" class="outline-4">
|
||||
<h4 id="orgc0201d7"><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> (
|
||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e43ddb" class="outline-4">
|
||||
<h4 id="org3e43ddb"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org7b9b316" class="outline-4">
|
||||
<h4 id="org7b9b316"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaedc02" class="outline-4">
|
||||
<h4 id="orgcaedc02"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgae51e6a" class="outline-4">
|
||||
<h4 id="orgae51e6a"><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.
|
||||
@ -1339,12 +1339,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org870ef8b" class="outline-2">
|
||||
<h2 id="org870ef8b"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orga38d463" class="outline-2">
|
||||
<h2 id="orga38d463"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org87a057c" class="outline-3">
|
||||
<h3 id="org87a057c"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgabdef1e" class="outline-3">
|
||||
<h3 id="orgabdef1e"><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
|
||||
@ -1399,7 +1399,7 @@ 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="orgf8e38c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org96a509f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ 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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#orged0ba59">1. Context</a>
|
||||
<li><a href="#orgda42ab8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3831837">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeac5888">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org14f04fc">1.3. Access functions</a>
|
||||
<li><a href="#orge2fd700">1.1. Data structure</a></li>
|
||||
<li><a href="#orge8e3b48">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org190f075">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf397d49">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgbbcb140">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org681287c">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org9f56d87">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org49d730d">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org4c9ad3a">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org899c2ba">1.4. Test</a></li>
|
||||
<li><a href="#org7f1b688">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb32867c">2. Computation</a>
|
||||
<li><a href="#org30b1a50">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org449a3eb">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgb1c648c">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga2c2f3b">2.1.1. Get</a></li>
|
||||
<li><a href="#org0f60700">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7ec84ab">2.1.3. Test</a></li>
|
||||
<li><a href="#org5ec3e15">2.1.1. Get</a></li>
|
||||
<li><a href="#org7003649">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2e035f0">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ece747">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org4e1278e">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orged1a767">2.2.1. Get</a></li>
|
||||
<li><a href="#org7dfe79e">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc233016">2.2.3. Test</a></li>
|
||||
<li><a href="#orgb1b0bcd">2.2.1. Get</a></li>
|
||||
<li><a href="#org0bb718f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4ba9c4f">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org667b5df">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org9b24968">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7b6de26">2.3.1. Get</a></li>
|
||||
<li><a href="#orge66d0a8">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf1315a7">2.3.3. Test</a></li>
|
||||
<li><a href="#orga270782">2.3.1. Get</a></li>
|
||||
<li><a href="#orgac05982">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3e2d2c0">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb73b68a">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org6d03c5d">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgddd833e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd06214a">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgbfea698">2.4.3. Test</a></li>
|
||||
<li><a href="#org769e4f8">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb547197">2.4.2. Compute</a></li>
|
||||
<li><a href="#org3befac9">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb2054a">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org7498550">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged0ba59" class="outline-2">
|
||||
<h2 id="orged0ba59"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgda42ab8" class="outline-2">
|
||||
<h2 id="orgda42ab8"><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-org3831837" class="outline-3">
|
||||
<h3 id="org3831837"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge2fd700" class="outline-3">
|
||||
<h3 id="orge2fd700"><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-orgeac5888" class="outline-3">
|
||||
<h3 id="orgeac5888"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge8e3b48" class="outline-3">
|
||||
<h3 id="orge8e3b48"><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-org14f04fc" class="outline-3">
|
||||
<h3 id="org14f04fc"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org190f075" class="outline-3">
|
||||
<h3 id="org190f075"><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-orgf397d49" class="outline-4">
|
||||
<h4 id="orgf397d49"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org9f56d87" class="outline-4">
|
||||
<h4 id="org9f56d87"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbcb140" class="outline-4">
|
||||
<h4 id="orgbbcb140"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org49d730d" class="outline-4">
|
||||
<h4 id="org49d730d"><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-org681287c" class="outline-4">
|
||||
<h4 id="org681287c"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org4c9ad3a" class="outline-4">
|
||||
<h4 id="org4c9ad3a"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org899c2ba" class="outline-3">
|
||||
<h3 id="org899c2ba"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7f1b688" class="outline-3">
|
||||
<h3 id="org7f1b688"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb32867c" class="outline-2">
|
||||
<h2 id="orgb32867c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org30b1a50" class="outline-2">
|
||||
<h2 id="org30b1a50"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org449a3eb" class="outline-3">
|
||||
<h3 id="org449a3eb"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgb1c648c" class="outline-3">
|
||||
<h3 id="orgb1c648c"><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-orga2c2f3b" class="outline-4">
|
||||
<h4 id="orga2c2f3b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5ec3e15" class="outline-4">
|
||||
<h4 id="org5ec3e15"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f60700" class="outline-4">
|
||||
<h4 id="org0f60700"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org7003649" class="outline-4">
|
||||
<h4 id="org7003649"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org02f5fe8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc5f141f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ec84ab" class="outline-4">
|
||||
<h4 id="org7ec84ab"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2e035f0" class="outline-4">
|
||||
<h4 id="org2e035f0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ece747" class="outline-3">
|
||||
<h3 id="org7ece747"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org4e1278e" class="outline-3">
|
||||
<h3 id="org4e1278e"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged1a767" class="outline-4">
|
||||
<h4 id="orged1a767"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb1b0bcd" class="outline-4">
|
||||
<h4 id="orgb1b0bcd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dfe79e" class="outline-4">
|
||||
<h4 id="org7dfe79e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0bb718f" class="outline-4">
|
||||
<h4 id="org0bb718f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org14cb6c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgde9667f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc233016" class="outline-4">
|
||||
<h4 id="orgc233016"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4ba9c4f" class="outline-4">
|
||||
<h4 id="org4ba9c4f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org667b5df" class="outline-3">
|
||||
<h3 id="org667b5df"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org9b24968" class="outline-3">
|
||||
<h3 id="org9b24968"><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-org7b6de26" class="outline-4">
|
||||
<h4 id="org7b6de26"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga270782" class="outline-4">
|
||||
<h4 id="orga270782"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge66d0a8" class="outline-4">
|
||||
<h4 id="orge66d0a8"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgac05982" class="outline-4">
|
||||
<h4 id="orgac05982"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgde0fe24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org47520cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1315a7" class="outline-4">
|
||||
<h4 id="orgf1315a7"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org3e2d2c0" class="outline-4">
|
||||
<h4 id="org3e2d2c0"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb73b68a" class="outline-3">
|
||||
<h3 id="orgb73b68a"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org6d03c5d" class="outline-3">
|
||||
<h3 id="org6d03c5d"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddd833e" class="outline-4">
|
||||
<h4 id="orgddd833e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org769e4f8" class="outline-4">
|
||||
<h4 id="org769e4f8"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd06214a" class="outline-4">
|
||||
<h4 id="orgd06214a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb547197" class="outline-4">
|
||||
<h4 id="orgb547197"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org01662f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8298bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfea698" class="outline-4">
|
||||
<h4 id="orgbfea698"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org3befac9" class="outline-4">
|
||||
<h4 id="org3befac9"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb2054a" class="outline-3">
|
||||
<h3 id="orgbb2054a"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org7498550" class="outline-3">
|
||||
<h3 id="org7498550"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#org57a95c6">-</a></li>
|
||||
<li><a href="#org7eef317">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf415419">2. Data structure in context</a></li>
|
||||
<li><a href="#orgcb88928">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5eb0e1b">4. Get the error</a></li>
|
||||
<li><a href="#orgaff2089">5. Failing</a></li>
|
||||
<li><a href="#orgca15e58">6. Last error</a>
|
||||
<li><a href="#org429b747">-</a></li>
|
||||
<li><a href="#orgcefdbdb">1. Decoding errors</a></li>
|
||||
<li><a href="#org907c921">2. Data structure in context</a></li>
|
||||
<li><a href="#org74a5707">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1e7efef">4. Get the error</a></li>
|
||||
<li><a href="#org8d1376d">5. Failing</a></li>
|
||||
<li><a href="#org5158863">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orga9467a2">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orge161931">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d3ccbd">7. Helper functions for debugging</a>
|
||||
<li><a href="#org44ba644">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgd055504">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgc36a72e">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57a95c6" class="outline-2">
|
||||
<h2 id="org57a95c6">-</h2>
|
||||
<div class="outline-text-2" id="text-org57a95c6">
|
||||
<div id="outline-container-org429b747" class="outline-2">
|
||||
<h2 id="org429b747">-</h2>
|
||||
<div class="outline-text-2" id="text-org429b747">
|
||||
<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="org53e9d42"><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="org20f4447"><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="orgaa731d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee20580" 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-org7eef317" class="outline-2">
|
||||
<h2 id="org7eef317"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgcefdbdb" class="outline-2">
|
||||
<h2 id="orgcefdbdb"><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-orgf415419" class="outline-2">
|
||||
<h2 id="orgf415419"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org907c921" class="outline-2">
|
||||
<h2 id="org907c921"><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-orgcb88928" class="outline-2">
|
||||
<h2 id="orgcb88928"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org74a5707" class="outline-2">
|
||||
<h2 id="org74a5707"><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-org5eb0e1b" class="outline-2">
|
||||
<h2 id="org5eb0e1b"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org1e7efef" class="outline-2">
|
||||
<h2 id="org1e7efef"><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-orgaff2089" class="outline-2">
|
||||
<h2 id="orgaff2089"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org8d1376d" class="outline-2">
|
||||
<h2 id="org8d1376d"><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-orgca15e58" class="outline-2">
|
||||
<h2 id="orgca15e58"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org5158863" class="outline-2">
|
||||
<h2 id="org5158863"><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-orga9467a2" class="outline-3">
|
||||
<h3 id="orga9467a2"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orge161931" class="outline-3">
|
||||
<h3 id="orge161931"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d3ccbd" class="outline-2">
|
||||
<h2 id="org4d3ccbd"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org44ba644" class="outline-2">
|
||||
<h2 id="org44ba644"><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-orgd055504" class="outline-3">
|
||||
<h3 id="orgd055504"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgc36a72e" class="outline-3">
|
||||
<h3 id="orgc36a72e"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#org1eeef98">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgfa614ad">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org08d1e6c">1.1. Python</a></li>
|
||||
<li><a href="#org8a2edff">1.2. C</a></li>
|
||||
<li><a href="#orgf027185">1.3. Fortran</a></li>
|
||||
<li><a href="#org0f43f83">1.1. Python</a></li>
|
||||
<li><a href="#org5e9f26c">1.2. C</a></li>
|
||||
<li><a href="#orgaf13ae0">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a0cb1f">2. Fortran</a>
|
||||
<li><a href="#org6455791">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org0114700">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgbe924cd">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org7b73d1f">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgb3abc9c">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1eeef98" class="outline-2">
|
||||
<h2 id="org1eeef98"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgfa614ad" class="outline-2">
|
||||
<h2 id="orgfa614ad"><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-org08d1e6c" class="outline-3">
|
||||
<h3 id="org08d1e6c"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org0f43f83" class="outline-3">
|
||||
<h3 id="org0f43f83"><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-org8a2edff" class="outline-3">
|
||||
<h3 id="org8a2edff"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org5e9f26c" class="outline-3">
|
||||
<h3 id="org5e9f26c"><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-orgf027185" class="outline-3">
|
||||
<h3 id="orgf027185"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-orgaf13ae0" class="outline-3">
|
||||
<h3 id="orgaf13ae0"><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-org2a0cb1f" class="outline-2">
|
||||
<h2 id="org2a0cb1f"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org6455791" class="outline-2">
|
||||
<h2 id="org6455791"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0114700" class="outline-3">
|
||||
<h3 id="org0114700"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org7b73d1f" class="outline-3">
|
||||
<h3 id="org7b73d1f"><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="org1a9c44b"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org32e9668"><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-orgbe924cd" class="outline-3">
|
||||
<h3 id="orgbe924cd"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgb3abc9c" class="outline-3">
|
||||
<h3 id="orgb3abc9c"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#orgc2c6e69">1. Context</a>
|
||||
<li><a href="#org3daa9c7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdae3526">1.1. Data structure</a></li>
|
||||
<li><a href="#org523f114">1.2. Access functions</a></li>
|
||||
<li><a href="#org2dff64b">1.1. Data structure</a></li>
|
||||
<li><a href="#org05ed0a8">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c14304">2. Computation</a>
|
||||
<li><a href="#org609f6a7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9f68a98">2.1. Kinetic energy</a>
|
||||
<li><a href="#org7e69f75">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org54c4b70">2.1.1. Get</a></li>
|
||||
<li><a href="#org4327ec0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6373f66">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgf133140">2.1.4. Test</a></li>
|
||||
<li><a href="#orgba1b9e5">2.1.1. Get</a></li>
|
||||
<li><a href="#org5a206e5">2.1.2. Provide</a></li>
|
||||
<li><a href="#org11a7f74">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga288fda">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org401b5d8">2.2. Potential energy</a>
|
||||
<li><a href="#org41aa852">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb67b022">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd110ce7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge56b617">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org5c38a61">2.2.4. Test</a></li>
|
||||
<li><a href="#orgd9ef182">2.2.1. Get</a></li>
|
||||
<li><a href="#org3eb5e1e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge532f64">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org81a932f">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd05ee9">2.3. Local energy</a>
|
||||
<li><a href="#org736a8f2">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd135b0c">2.3.1. Get</a></li>
|
||||
<li><a href="#org8ce19bc">2.3.2. Provide</a></li>
|
||||
<li><a href="#org3e2244c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgc2e8ca9">2.3.4. Test</a></li>
|
||||
<li><a href="#org6ea9c53">2.3.1. Get</a></li>
|
||||
<li><a href="#org08b621f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org247f2f7">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgcb0f7fa">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60b2a3b">2.4. Drift vector</a>
|
||||
<li><a href="#org0c4821d">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org98eb561">2.4.1. Get</a></li>
|
||||
<li><a href="#org50594a9">2.4.2. Provide</a></li>
|
||||
<li><a href="#org5ededd2">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org59fdcbd">2.4.4. Test</a></li>
|
||||
<li><a href="#orgefaf832">2.4.1. Get</a></li>
|
||||
<li><a href="#org7d58aac">2.4.2. Provide</a></li>
|
||||
<li><a href="#org165fb04">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org3c1a969">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-orgc2c6e69" class="outline-2">
|
||||
<h2 id="orgc2c6e69"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3daa9c7" class="outline-2">
|
||||
<h2 id="org3daa9c7"><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-orgdae3526" class="outline-3">
|
||||
<h3 id="orgdae3526"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2dff64b" class="outline-3">
|
||||
<h3 id="org2dff64b"><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-org523f114" class="outline-3">
|
||||
<h3 id="org523f114"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org05ed0a8" class="outline-3">
|
||||
<h3 id="org05ed0a8"><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-org5c14304" class="outline-2">
|
||||
<h2 id="org5c14304"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org609f6a7" class="outline-2">
|
||||
<h2 id="org609f6a7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9f68a98" class="outline-3">
|
||||
<h3 id="org9f68a98"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org7e69f75" class="outline-3">
|
||||
<h3 id="org7e69f75"><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-org54c4b70" class="outline-4">
|
||||
<h4 id="org54c4b70"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgba1b9e5" class="outline-4">
|
||||
<h4 id="orgba1b9e5"><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-org4327ec0" class="outline-4">
|
||||
<h4 id="org4327ec0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5a206e5" class="outline-4">
|
||||
<h4 id="org5a206e5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6373f66" class="outline-4">
|
||||
<h4 id="org6373f66"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org11a7f74" class="outline-4">
|
||||
<h4 id="org11a7f74"><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="org43f41b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78affe6" 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-orgf133140" class="outline-4">
|
||||
<h4 id="orgf133140"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orga288fda" class="outline-4">
|
||||
<h4 id="orga288fda"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org401b5d8" class="outline-3">
|
||||
<h3 id="org401b5d8"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org41aa852" class="outline-3">
|
||||
<h3 id="org41aa852"><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-orgb67b022" class="outline-4">
|
||||
<h4 id="orgb67b022"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd9ef182" class="outline-4">
|
||||
<h4 id="orgd9ef182"><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-orgd110ce7" class="outline-4">
|
||||
<h4 id="orgd110ce7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org3eb5e1e" class="outline-4">
|
||||
<h4 id="org3eb5e1e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge56b617" class="outline-4">
|
||||
<h4 id="orge56b617"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orge532f64" class="outline-4">
|
||||
<h4 id="orge532f64"><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="orgc5bbd34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaeedc92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c38a61" class="outline-4">
|
||||
<h4 id="org5c38a61"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org81a932f" class="outline-4">
|
||||
<h4 id="org81a932f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdd05ee9" class="outline-3">
|
||||
<h3 id="orgdd05ee9"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org736a8f2" class="outline-3">
|
||||
<h3 id="org736a8f2"><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-orgd135b0c" class="outline-4">
|
||||
<h4 id="orgd135b0c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6ea9c53" class="outline-4">
|
||||
<h4 id="org6ea9c53"><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-org8ce19bc" class="outline-4">
|
||||
<h4 id="org8ce19bc"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org08b621f" class="outline-4">
|
||||
<h4 id="org08b621f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e2244c" class="outline-4">
|
||||
<h4 id="org3e2244c"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org247f2f7" class="outline-4">
|
||||
<h4 id="org247f2f7"><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="org31670f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7828fd6" 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-orgc2e8ca9" class="outline-4">
|
||||
<h4 id="orgc2e8ca9"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgcb0f7fa" class="outline-4">
|
||||
<h4 id="orgcb0f7fa"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org60b2a3b" class="outline-3">
|
||||
<h3 id="org60b2a3b"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org0c4821d" class="outline-3">
|
||||
<h3 id="org0c4821d"><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-org98eb561" class="outline-4">
|
||||
<h4 id="org98eb561"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgefaf832" class="outline-4">
|
||||
<h4 id="orgefaf832"><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-org50594a9" class="outline-4">
|
||||
<h4 id="org50594a9"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org7d58aac" class="outline-4">
|
||||
<h4 id="org7d58aac"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ededd2" class="outline-4">
|
||||
<h4 id="org5ededd2"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org165fb04" class="outline-4">
|
||||
<h4 id="org165fb04"><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="orgec0ac3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce14e3e" 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-org59fdcbd" class="outline-4">
|
||||
<h4 id="org59fdcbd"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org3c1a969" class="outline-4">
|
||||
<h4 id="org3c1a969"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#orgb0e6152">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org90fb0c2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd612cab">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org21132c6">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org715ba57">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9245dbd">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1c1bc46">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb997eab">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0e6152" class="outline-2">
|
||||
<h2 id="orgb0e6152"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org715ba57" class="outline-2">
|
||||
<h2 id="org715ba57"><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-org90fb0c2" class="outline-2">
|
||||
<h2 id="org90fb0c2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org9245dbd" class="outline-2">
|
||||
<h2 id="org9245dbd"><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-orgd612cab" class="outline-2">
|
||||
<h2 id="orgd612cab"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org1c1bc46" class="outline-2">
|
||||
<h2 id="org1c1bc46"><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
|
||||
@ -425,11 +425,10 @@ block to allocate.</li>
|
||||
<code>qmckl_context</code>.</li>
|
||||
|
||||
<li>The function then allocates memory:
|
||||
If the <code>HAVE_HPC</code> macro is defined, the memory allocation is done using
|
||||
the <code>aligned_alloc</code> function with a 64-byte alignment, rounding up the
|
||||
requested size to the nearest multiple of 64 bytes. If the <code>HAVE_HPC</code>
|
||||
macro is not defined, the memory allocation is done using the standard
|
||||
<code>malloc</code> function.</li>
|
||||
If the <code>HAVE_HPC</code> and <code>HAVE_ALIGNED_ALLOC</code> macros are defined, the memory
|
||||
allocation is done using the <code>aligned_alloc</code> function with a 64-byte alignment,
|
||||
rounding up the requested size to the nearest multiple of 64 bytes. Else, the
|
||||
memory allocation is done using the standard <code>malloc</code> function.</li>
|
||||
</ol>
|
||||
|
||||
<p>
|
||||
@ -458,7 +457,7 @@ in the element array of the <code>qmckl_memory_struct</code>.</li>
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate memory and zero it</span> */
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
<span style="color: #483d8b;">#if</span> <span style="color: #483d8b;">defined</span>(HAVE_HPC) && <span style="color: #483d8b;">defined</span>(HAVE_ALIGNED_ALLOC)
|
||||
assert( ((info.size+64) >> 6) << 6 >= info.size );
|
||||
<span style="color: #228b22;">void</span> * <span style="color: #a0522d;">pointer</span> = aligned_alloc(64, ((info.size+64) >> 6) << 6 );
|
||||
<span style="color: #483d8b;">#else</span>
|
||||
@ -646,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org21132c6" class="outline-2">
|
||||
<h2 id="org21132c6"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgb997eab" class="outline-2">
|
||||
<h2 id="orgb997eab"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -742,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org98a2c2e">1. Context</a>
|
||||
<li><a href="#orgc76d9b6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org299992a">1.1. Data structure</a></li>
|
||||
<li><a href="#orge975811">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org7f18cd6">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgdc90525">1.4. Access functions</a>
|
||||
<li><a href="#org53a9c3f">1.1. Data structure</a></li>
|
||||
<li><a href="#org9ddd4cc">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2380c6e">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgb72c4a1">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3fab380">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgd3637ae">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3f2c47">1.5. Update</a>
|
||||
<li><a href="#orgc03e377">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org212482d">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org39d10dc">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea4ac7b">2. Computation</a>
|
||||
<li><a href="#org8016f2b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org28e1c91">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org823beda">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org9e28d77">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org14b9be7">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0206f4">2.2.1. Get</a></li>
|
||||
<li><a href="#org4338a9e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org198fe0e">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgc8f950c">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org31df345">2.2.1. Get</a></li>
|
||||
<li><a href="#org969b86f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9b3a2dd">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgd467cff">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c73fc5">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orga1fed76">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org3633069">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd2253ea">2.3.2. Provide</a></li>
|
||||
<li><a href="#org441d515">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgd3c4dc2">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org86c8799">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd498d0c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org64a2f71">2.3.3. Compute</a></li>
|
||||
<li><a href="#org537f55a">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2db3a5a">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgfbdbb92">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org40beaac">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgf1704df">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org7341724">2.4.1. Compute</a></li>
|
||||
<li><a href="#org318e4ca">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09e1277">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orga3f13cf">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org88da887">2.5.1. Compute</a></li>
|
||||
<li><a href="#org601558e">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgdd56e88">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgf9f3375">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd7fd059">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org63d9cc8">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org1980f2d">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org2bf5669">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74bb079">2.7. Test</a></li>
|
||||
<li><a href="#orgb8ceb02">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98a2c2e" class="outline-2">
|
||||
<h2 id="org98a2c2e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc76d9b6" class="outline-2">
|
||||
<h2 id="orgc76d9b6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org299992a" class="outline-3">
|
||||
<h3 id="org299992a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org53a9c3f" class="outline-3">
|
||||
<h3 id="org53a9c3f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge975811" class="outline-3">
|
||||
<h3 id="orge975811"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9ddd4cc" class="outline-3">
|
||||
<h3 id="org9ddd4cc"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f18cd6" class="outline-3">
|
||||
<h3 id="org7f18cd6"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org2380c6e" class="outline-3">
|
||||
<h3 id="org2380c6e"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc90525" class="outline-3">
|
||||
<h3 id="orgdc90525"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgb72c4a1" class="outline-3">
|
||||
<h3 id="orgb72c4a1"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fab380" class="outline-4">
|
||||
<h4 id="org3fab380"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgd3637ae" class="outline-4">
|
||||
<h4 id="orgd3637ae"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3f2c47" class="outline-3">
|
||||
<h3 id="orgf3f2c47"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgc03e377" class="outline-3">
|
||||
<h3 id="orgc03e377"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org212482d" class="outline-4">
|
||||
<h4 id="org212482d"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org39d10dc" class="outline-4">
|
||||
<h4 id="org39d10dc"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea4ac7b" class="outline-2">
|
||||
<h2 id="orgea4ac7b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8016f2b" class="outline-2">
|
||||
<h2 id="org8016f2b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org28e1c91" class="outline-3">
|
||||
<h3 id="org28e1c91"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org9e28d77" class="outline-3">
|
||||
<h3 id="org9e28d77"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org823beda" class="outline-3">
|
||||
<h3 id="org823beda"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org14b9be7" class="outline-3">
|
||||
<h3 id="org14b9be7"><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-orgc0206f4" class="outline-4">
|
||||
<h4 id="orgc0206f4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org31df345" class="outline-4">
|
||||
<h4 id="org31df345"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4338a9e" class="outline-4">
|
||||
<h4 id="org4338a9e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org969b86f" class="outline-4">
|
||||
<h4 id="org969b86f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org198fe0e" class="outline-4">
|
||||
<h4 id="org198fe0e"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org9b3a2dd" class="outline-4">
|
||||
<h4 id="org9b3a2dd"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgf7cb159" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a83748" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8f950c" class="outline-4">
|
||||
<h4 id="orgc8f950c"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd467cff" class="outline-4">
|
||||
<h4 id="orgd467cff"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c73fc5" class="outline-3">
|
||||
<h3 id="org8c73fc5"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orga1fed76" class="outline-3">
|
||||
<h3 id="orga1fed76"><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-org3633069" class="outline-4">
|
||||
<h4 id="org3633069"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org86c8799" class="outline-4">
|
||||
<h4 id="org86c8799"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2253ea" class="outline-4">
|
||||
<h4 id="orgd2253ea"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd498d0c" class="outline-4">
|
||||
<h4 id="orgd498d0c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org441d515" class="outline-4">
|
||||
<h4 id="org441d515"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org64a2f71" class="outline-4">
|
||||
<h4 id="org64a2f71"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orge673637" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9a50087" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3c4dc2" class="outline-4">
|
||||
<h4 id="orgd3c4dc2"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org537f55a" class="outline-4">
|
||||
<h4 id="org537f55a"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2db3a5a" class="outline-3">
|
||||
<h3 id="org2db3a5a"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgfbdbb92" class="outline-3">
|
||||
<h3 id="orgfbdbb92"><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-org40beaac" class="outline-4">
|
||||
<h4 id="org40beaac"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org7341724" class="outline-4">
|
||||
<h4 id="org7341724"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org48822f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2f70b89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1704df" class="outline-4">
|
||||
<h4 id="orgf1704df"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org318e4ca" class="outline-4">
|
||||
<h4 id="org318e4ca"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09e1277" class="outline-3">
|
||||
<h3 id="org09e1277"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orga3f13cf" class="outline-3">
|
||||
<h3 id="orga3f13cf"><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-org88da887" class="outline-4">
|
||||
<h4 id="org88da887"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgdd56e88" class="outline-4">
|
||||
<h4 id="orgdd56e88"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgc2c63e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb11a0c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org601558e" class="outline-4">
|
||||
<h4 id="org601558e"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf9f3375" class="outline-4">
|
||||
<h4 id="orgf9f3375"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7fd059" class="outline-3">
|
||||
<h3 id="orgd7fd059"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org63d9cc8" class="outline-3">
|
||||
<h3 id="org63d9cc8"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1980f2d" class="outline-4">
|
||||
<h4 id="org1980f2d"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org2bf5669" class="outline-4">
|
||||
<h4 id="org2bf5669"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74bb079" class="outline-3">
|
||||
<h3 id="org74bb079"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgb8ceb02" class="outline-3">
|
||||
<h3 id="orgb8ceb02"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#org8cbd4fe">1. Context</a>
|
||||
<li><a href="#org466896d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb31c4e">1.1. Data structure</a></li>
|
||||
<li><a href="#org07820cf">1.2. Access functions</a></li>
|
||||
<li><a href="#org7f20739">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga862c00">1.4. Test</a></li>
|
||||
<li><a href="#org5b66358">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd5d0136">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc435f6d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf1c93b5">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbdd10d">2. Computation</a>
|
||||
<li><a href="#org0ea3776">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8031605">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org68c6c3b">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3bd20ce">2.1.1. Get</a></li>
|
||||
<li><a href="#org87fb232">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga000370">2.1.3. Test</a></li>
|
||||
<li><a href="#org9914e1b">2.1.1. Get</a></li>
|
||||
<li><a href="#org8e2a9f4">2.1.2. Compute</a></li>
|
||||
<li><a href="#org21577ea">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org738d1c7">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org36d99d8">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org58d4044">2.2.1. Get</a></li>
|
||||
<li><a href="#orgae39d2a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdbbd95f">2.2.3. Test</a></li>
|
||||
<li><a href="#org9a815f1">2.2.1. Get</a></li>
|
||||
<li><a href="#org4ba4ca9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5540b16">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-org8cbd4fe" class="outline-2">
|
||||
<h2 id="org8cbd4fe"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org466896d" class="outline-2">
|
||||
<h2 id="org466896d"><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-orgcb31c4e" class="outline-3">
|
||||
<h3 id="orgcb31c4e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5b66358" class="outline-3">
|
||||
<h3 id="org5b66358"><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-org07820cf" class="outline-3">
|
||||
<h3 id="org07820cf"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd5d0136" class="outline-3">
|
||||
<h3 id="orgd5d0136"><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-org7f20739" class="outline-3">
|
||||
<h3 id="org7f20739"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc435f6d" class="outline-3">
|
||||
<h3 id="orgc435f6d"><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-orga862c00" class="outline-3">
|
||||
<h3 id="orga862c00"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf1c93b5" class="outline-3">
|
||||
<h3 id="orgf1c93b5"><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-orgdbdd10d" class="outline-2">
|
||||
<h2 id="orgdbdd10d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0ea3776" class="outline-2">
|
||||
<h2 id="org0ea3776"><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-org8031605" class="outline-3">
|
||||
<h3 id="org8031605"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org68c6c3b" class="outline-3">
|
||||
<h3 id="org68c6c3b"><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-org3bd20ce" class="outline-4">
|
||||
<h4 id="org3bd20ce"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9914e1b" class="outline-4">
|
||||
<h4 id="org9914e1b"><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-org87fb232" class="outline-4">
|
||||
<h4 id="org87fb232"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8e2a9f4" class="outline-4">
|
||||
<h4 id="org8e2a9f4"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org19d6b5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28ed0bf" 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-orga000370" class="outline-4">
|
||||
<h4 id="orga000370"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org21577ea" class="outline-4">
|
||||
<h4 id="org21577ea"><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-org738d1c7" class="outline-3">
|
||||
<h3 id="org738d1c7"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org36d99d8" class="outline-3">
|
||||
<h3 id="org36d99d8"><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-org58d4044" class="outline-4">
|
||||
<h4 id="org58d4044"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9a815f1" class="outline-4">
|
||||
<h4 id="org9a815f1"><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-orgae39d2a" class="outline-4">
|
||||
<h4 id="orgae39d2a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4ba4ca9" class="outline-4">
|
||||
<h4 id="org4ba4ca9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org5ec5459" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f2c292" 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-orgdbbd95f" class="outline-4">
|
||||
<h4 id="orgdbbd95f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5540b16" class="outline-4">
|
||||
<h4 id="org5540b16"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd11f3c5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgcc5e548">2. Precision</a></li>
|
||||
<li><a href="#org5acbb2c">3. Range</a></li>
|
||||
<li><a href="#org1195786">4. Helper functions</a></li>
|
||||
<li><a href="#orgcb454d0">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb1b5682">2. Precision</a></li>
|
||||
<li><a href="#org1c0feb9">3. Range</a></li>
|
||||
<li><a href="#orgdba922c">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd11f3c5" class="outline-2">
|
||||
<h2 id="orgd11f3c5"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgcb454d0" class="outline-2">
|
||||
<h2 id="orgcb454d0"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgaa26b7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8830900" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc5e548" class="outline-2">
|
||||
<h2 id="orgcc5e548"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgb1b5682" class="outline-2">
|
||||
<h2 id="orgb1b5682"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5acbb2c" class="outline-2">
|
||||
<h2 id="org5acbb2c"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org1c0feb9" class="outline-2">
|
||||
<h2 id="org1c0feb9"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1195786" class="outline-2">
|
||||
<h2 id="org1195786"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgdba922c" class="outline-2">
|
||||
<h2 id="orgdba922c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#org6abb206">1. Context</a>
|
||||
<li><a href="#org622caeb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org28e785f">1.1. Data structure</a></li>
|
||||
<li><a href="#org58782aa">1.2. Access functions</a>
|
||||
<li><a href="#org06d2612">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf3daa38">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd49af7c">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org54db2fb">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org61df29d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga2a6ee0">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ff8fa4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6b677c7">1.4. Test</a></li>
|
||||
<li><a href="#orgd3b6deb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org92b398a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6abb206" class="outline-2">
|
||||
<h2 id="org6abb206"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org622caeb" class="outline-2">
|
||||
<h2 id="org622caeb"><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-org28e785f" class="outline-3">
|
||||
<h3 id="org28e785f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org06d2612" class="outline-3">
|
||||
<h3 id="org06d2612"><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-org58782aa" class="outline-3">
|
||||
<h3 id="org58782aa"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf3daa38" class="outline-3">
|
||||
<h3 id="orgf3daa38"><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-orgd49af7c" class="outline-4">
|
||||
<h4 id="orgd49af7c"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org61df29d" class="outline-4">
|
||||
<h4 id="org61df29d"><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-org54db2fb" class="outline-4">
|
||||
<h4 id="org54db2fb"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orga2a6ee0" class="outline-4">
|
||||
<h4 id="orga2a6ee0"><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-org7ff8fa4" class="outline-3">
|
||||
<h3 id="org7ff8fa4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd3b6deb" class="outline-3">
|
||||
<h3 id="orgd3b6deb"><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-org6b677c7" class="outline-3">
|
||||
<h3 id="org6b677c7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org92b398a" class="outline-3">
|
||||
<h3 id="org92b398a"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#orga056ba3">1. CHBrClF</a>
|
||||
<li><a href="#org8a4fc47">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb24f64">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc7e70bf">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org34f9148">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgfc35b2e">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org97eda36">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgaa89bb7">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org3b2e495">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga7909d3">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61dcb54">2. N2</a>
|
||||
<li><a href="#orgd4e115d">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org29143a6">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1fc205c">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org11f8577">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgb533d0d">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org67fec23">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5dff4e1">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga056ba3" class="outline-2">
|
||||
<h2 id="orga056ba3"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org8a4fc47" class="outline-2">
|
||||
<h2 id="org8a4fc47"><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-orgeb24f64" class="outline-3">
|
||||
<h3 id="orgeb24f64"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org97eda36" class="outline-3">
|
||||
<h3 id="org97eda36"><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-orgc7e70bf" class="outline-3">
|
||||
<h3 id="orgc7e70bf"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgaa89bb7" class="outline-3">
|
||||
<h3 id="orgaa89bb7"><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-org34f9148" class="outline-3">
|
||||
<h3 id="org34f9148"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org3b2e495" class="outline-3">
|
||||
<h3 id="org3b2e495"><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-orgfc35b2e" class="outline-3">
|
||||
<h3 id="orgfc35b2e"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orga7909d3" class="outline-3">
|
||||
<h3 id="orga7909d3"><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-org61dcb54" class="outline-2">
|
||||
<h2 id="org61dcb54"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgd4e115d" class="outline-2">
|
||||
<h2 id="orgd4e115d"><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-org29143a6" class="outline-3">
|
||||
<h3 id="org29143a6"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb533d0d" class="outline-3">
|
||||
<h3 id="orgb533d0d"><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-org1fc205c" class="outline-3">
|
||||
<h3 id="org1fc205c"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org67fec23" class="outline-3">
|
||||
<h3 id="org67fec23"><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-org11f8577" class="outline-3">
|
||||
<h3 id="org11f8577"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org5dff4e1" class="outline-3">
|
||||
<h3 id="org5dff4e1"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#org31f9265">1. Local functions</a>
|
||||
<li><a href="#org1fb6c2b">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9a26cb8">1.1. Open file</a></li>
|
||||
<li><a href="#orgc69ea32">1.2. Electron</a></li>
|
||||
<li><a href="#orga7c960c">1.3. Nucleus</a>
|
||||
<li><a href="#org63560ca">1.1. Open file</a></li>
|
||||
<li><a href="#org63c6941">1.2. Electron</a></li>
|
||||
<li><a href="#org80c64d7">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd57a79">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orge22b623">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgda8dd49">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org6438891">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org394eade">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbe5764d">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f1e6ae">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org34f896d">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4c4ca2">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org435438e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgf00c4f4">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org5c1b2f3">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgcd56f24">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org276caa1">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgeafd0db">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org1759a9d">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgd71c160">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org4b19e56">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org7ed9f70">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org383a4d9">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org5287b3c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org980f8f2">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org4c2c420">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8a10401">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org4a9bc8c">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgb8263a5">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge838c34">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org87ebcda">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgecfb3ff">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org7e15862">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org552bfb1">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org1038b4f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgdb9d91c">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org690a50c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org2675b55">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9dbceed">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74f12d9">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org194a7f8">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org0aac6cd">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgc32a853">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org8ad9fe2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgfc6eced">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org252d496">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org262f280">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org31c0524">2. Read everything</a></li>
|
||||
<li><a href="#orgb50c91e">3. Test</a>
|
||||
<li><a href="#orgc16b9f1">2. Read everything</a></li>
|
||||
<li><a href="#org6125834">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org84986e8">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org952126d">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org7853c29">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org259a86f">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org9bdcda6">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org5884d93">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org28948c6">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org5140e2d">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-org31f9265" class="outline-2">
|
||||
<h2 id="org31f9265"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org1fb6c2b" class="outline-2">
|
||||
<h2 id="org1fb6c2b"><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-org9a26cb8" class="outline-3">
|
||||
<h3 id="org9a26cb8"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org63560ca" class="outline-3">
|
||||
<h3 id="org63560ca"><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-orgc69ea32" class="outline-3">
|
||||
<h3 id="orgc69ea32"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org63c6941" class="outline-3">
|
||||
<h3 id="org63c6941"><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-orga7c960c" class="outline-3">
|
||||
<h3 id="orga7c960c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org80c64d7" class="outline-3">
|
||||
<h3 id="org80c64d7"><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-orgcd57a79" class="outline-4">
|
||||
<h4 id="orgcd57a79"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org6438891" class="outline-4">
|
||||
<h4 id="org6438891"><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-orge22b623" class="outline-4">
|
||||
<h4 id="orge22b623"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org394eade" class="outline-4">
|
||||
<h4 id="org394eade"><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-orgda8dd49" class="outline-4">
|
||||
<h4 id="orgda8dd49"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgbe5764d" class="outline-4">
|
||||
<h4 id="orgbe5764d"><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-org7f1e6ae" class="outline-3">
|
||||
<h3 id="org7f1e6ae"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org34f896d" class="outline-3">
|
||||
<h3 id="org34f896d"><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-orgd4c4ca2" class="outline-4">
|
||||
<h4 id="orgd4c4ca2"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org4c2c420" class="outline-4">
|
||||
<h4 id="org4c2c420"><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-org435438e" class="outline-4">
|
||||
<h4 id="org435438e"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org8a10401" class="outline-4">
|
||||
<h4 id="org8a10401"><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-orgf00c4f4" class="outline-4">
|
||||
<h4 id="orgf00c4f4"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org4a9bc8c" class="outline-4">
|
||||
<h4 id="org4a9bc8c"><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-org5c1b2f3" class="outline-4">
|
||||
<h4 id="org5c1b2f3"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgb8263a5" class="outline-4">
|
||||
<h4 id="orgb8263a5"><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-orgcd56f24" class="outline-4">
|
||||
<h4 id="orgcd56f24"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orge838c34" class="outline-4">
|
||||
<h4 id="orge838c34"><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-org276caa1" class="outline-4">
|
||||
<h4 id="org276caa1"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org87ebcda" class="outline-4">
|
||||
<h4 id="org87ebcda"><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-orgeafd0db" class="outline-4">
|
||||
<h4 id="orgeafd0db"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgecfb3ff" class="outline-4">
|
||||
<h4 id="orgecfb3ff"><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-org1759a9d" class="outline-4">
|
||||
<h4 id="org1759a9d"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org7e15862" class="outline-4">
|
||||
<h4 id="org7e15862"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd71c160" class="outline-4">
|
||||
<h4 id="orgd71c160"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org552bfb1" class="outline-4">
|
||||
<h4 id="org552bfb1"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b19e56" class="outline-4">
|
||||
<h4 id="org4b19e56"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org1038b4f" class="outline-4">
|
||||
<h4 id="org1038b4f"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ed9f70" class="outline-4">
|
||||
<h4 id="org7ed9f70"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgdb9d91c" class="outline-4">
|
||||
<h4 id="orgdb9d91c"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org383a4d9" class="outline-4">
|
||||
<h4 id="org383a4d9"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org690a50c" class="outline-4">
|
||||
<h4 id="org690a50c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5287b3c" class="outline-4">
|
||||
<h4 id="org5287b3c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org2675b55" class="outline-4">
|
||||
<h4 id="org2675b55"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org980f8f2" class="outline-4">
|
||||
<h4 id="org980f8f2"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org9dbceed" class="outline-4">
|
||||
<h4 id="org9dbceed"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org74f12d9" class="outline-3">
|
||||
<h3 id="org74f12d9"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org194a7f8" class="outline-3">
|
||||
<h3 id="org194a7f8"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0aac6cd" class="outline-4">
|
||||
<h4 id="org0aac6cd"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org8ad9fe2" class="outline-4">
|
||||
<h4 id="org8ad9fe2"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc32a853" class="outline-4">
|
||||
<h4 id="orgc32a853"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgfc6eced" class="outline-4">
|
||||
<h4 id="orgfc6eced"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org252d496" class="outline-3">
|
||||
<h3 id="org252d496"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org262f280" class="outline-3">
|
||||
<h3 id="org262f280"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org31c0524" class="outline-2">
|
||||
<h2 id="org31c0524"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgc16b9f1" class="outline-2">
|
||||
<h2 id="orgc16b9f1"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb50c91e" class="outline-2">
|
||||
<h2 id="orgb50c91e"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org6125834" class="outline-2">
|
||||
<h2 id="org6125834"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84986e8" class="outline-4">
|
||||
<h4 id="org84986e8"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org9bdcda6" class="outline-4">
|
||||
<h4 id="org9bdcda6"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org952126d" class="outline-4">
|
||||
<h4 id="org952126d"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org5884d93" class="outline-4">
|
||||
<h4 id="org5884d93"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7853c29" class="outline-4">
|
||||
<h4 id="org7853c29"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org28948c6" class="outline-4">
|
||||
<h4 id="org28948c6"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org259a86f" class="outline-4">
|
||||
<h4 id="org259a86f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org5140e2d" class="outline-4">
|
||||
<h4 id="org5140e2d"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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>
|
||||
<!-- 2023-09-13 Wed 14:23 -->
|
||||
<!-- 2023-09-14 Thu 09:01 -->
|
||||
<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="#org59dc07e">1. Verificarlo probes</a>
|
||||
<li><a href="#org80d9770">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgf65eba0">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org643cfa7">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org7aa2f66">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org270df71">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orga1e9757">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org4a27a9e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org52d2912">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org77fb995">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org9c6d2d9">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org05ba86c">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="#orgd98c4eb">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgcd12e39">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59dc07e" class="outline-2">
|
||||
<h2 id="org59dc07e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org80d9770" class="outline-2">
|
||||
<h2 id="org80d9770"><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-orgf65eba0" class="outline-3">
|
||||
<h3 id="orgf65eba0"><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-org4a27a9e" class="outline-3">
|
||||
<h3 id="org4a27a9e"><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-org643cfa7" class="outline-3">
|
||||
<h3 id="org643cfa7"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org52d2912" class="outline-3">
|
||||
<h3 id="org52d2912"><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-org7aa2f66" class="outline-3">
|
||||
<h3 id="org7aa2f66"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org77fb995" class="outline-3">
|
||||
<h3 id="org77fb995"><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-org270df71" class="outline-3">
|
||||
<h3 id="org270df71"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org9c6d2d9" class="outline-3">
|
||||
<h3 id="org9c6d2d9"><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-orga1e9757" class="outline-3">
|
||||
<h3 id="orga1e9757"><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-org05ba86c" class="outline-3">
|
||||
<h3 id="org05ba86c"><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-orgd98c4eb" class="outline-2">
|
||||
<h2 id="orgd98c4eb"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgcd12e39" class="outline-2">
|
||||
<h2 id="orgcd12e39"><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: 2023-09-13 Wed 14:23</p>
|
||||
<p class="date">Created: 2023-09-14 Thu 09:01</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