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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-03-31 Fri 17:22 -->
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<!-- 2023-03-31 Fri 17:59 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-03-31 Fri 17:22</p>
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||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-03-31 Fri 17:22 -->
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<!-- 2023-03-31 Fri 17:59 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4f2fd15">1. Installing QMCkl</a>
|
||||
<li><a href="#orgdc55f4b">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org0889941">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgbe9d20f">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orga76d803">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org6509379">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="#org2de4b7c">2. Using QMCkl</a></li>
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||||
<li><a href="#org36fc6fd">3. Developing in QMCkl</a>
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||||
<li><a href="#org51ddd03">2. Using QMCkl</a></li>
|
||||
<li><a href="#org13007ed">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org18dbea7">3.1. Literate programming</a></li>
|
||||
<li><a href="#org689c326">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgcb29392">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org7b1cdac">3.4. Coding rules</a></li>
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<li><a href="#org9943ec0">3.5. Design of the library</a></li>
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||||
<li><a href="#org5159116">3.6. Naming conventions</a></li>
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||||
<li><a href="#org37cc578">3.7. Application programming interface</a></li>
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<li><a href="#orge8e778c">3.8. Global state</a></li>
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||||
<li><a href="#orgf66a948">3.9. Headers</a></li>
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||||
<li><a href="#orgdc8b98a">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgdb5d3b7">3.11. High-level functions</a></li>
|
||||
<li><a href="#org54a3075">3.12. Numerical precision</a></li>
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||||
<li><a href="#org5a25f59">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgc286b3e">3.1. Literate programming</a></li>
|
||||
<li><a href="#org38330e3">3.2. Source code editing</a></li>
|
||||
<li><a href="#orge738609">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org5a8f611">3.4. Coding rules</a></li>
|
||||
<li><a href="#org375ff1b">3.5. Design of the library</a></li>
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||||
<li><a href="#org86162b2">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org3039b73">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org02b42bd">3.8. Global state</a></li>
|
||||
<li><a href="#orgc2acc75">3.9. Headers</a></li>
|
||||
<li><a href="#orgf47357a">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org876d229">3.11. High-level functions</a></li>
|
||||
<li><a href="#org5347d04">3.12. Numerical precision</a></li>
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<li><a href="#org4e6848b">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-org4f2fd15" class="outline-2">
|
||||
<h2 id="org4f2fd15"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgdc55f4b" class="outline-2">
|
||||
<h2 id="orgdc55f4b"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-org0889941" class="outline-3">
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||||
<h3 id="org0889941"><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-orga76d803" class="outline-3">
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<h3 id="orga76d803"><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-orgbe9d20f" class="outline-3">
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||||
<h3 id="orgbe9d20f"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org6509379" class="outline-3">
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||||
<h3 id="org6509379"><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-org2de4b7c" class="outline-2">
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<h2 id="org2de4b7c"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org51ddd03" class="outline-2">
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<h2 id="org51ddd03"><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-org36fc6fd" class="outline-2">
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||||
<h2 id="org36fc6fd"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org13007ed" class="outline-2">
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||||
<h2 id="org13007ed"><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-org18dbea7" class="outline-3">
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<h3 id="org18dbea7"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgc286b3e" class="outline-3">
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<h3 id="orgc286b3e"><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-org689c326" class="outline-3">
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<h3 id="org689c326"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org38330e3" class="outline-3">
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<h3 id="org38330e3"><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-orgcb29392" class="outline-3">
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||||
<h3 id="orgcb29392"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orge738609" class="outline-3">
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<h3 id="orge738609"><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-org7b1cdac" class="outline-3">
|
||||
<h3 id="org7b1cdac"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org5a8f611" class="outline-3">
|
||||
<h3 id="org5a8f611"><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
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org9943ec0" class="outline-3">
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||||
<h3 id="org9943ec0"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-org375ff1b" class="outline-3">
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||||
<h3 id="org375ff1b"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org5159116" class="outline-3">
|
||||
<h3 id="org5159116"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org86162b2" class="outline-3">
|
||||
<h3 id="org86162b2"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org37cc578" class="outline-3">
|
||||
<h3 id="org37cc578"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org3039b73" class="outline-3">
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||||
<h3 id="org3039b73"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orge8e778c" class="outline-3">
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<h3 id="orge8e778c"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org02b42bd" class="outline-3">
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||||
<h3 id="org02b42bd"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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||||
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="orgc022278">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgbb4f358">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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</div>
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||||
<div id="outline-container-orgf66a948" class="outline-3">
|
||||
<h3 id="orgf66a948"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgc2acc75" class="outline-3">
|
||||
<h3 id="orgc2acc75"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc8b98a" class="outline-3">
|
||||
<h3 id="orgdc8b98a"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgf47357a" class="outline-3">
|
||||
<h3 id="orgf47357a"><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="#orgc022278"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgbb4f358"><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-orgdb5d3b7" class="outline-3">
|
||||
<h3 id="orgdb5d3b7"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org876d229" class="outline-3">
|
||||
<h3 id="org876d229"><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-org54a3075" class="outline-3">
|
||||
<h3 id="org54a3075"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org5347d04" class="outline-3">
|
||||
<h3 id="org5347d04"><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="#orgc022278"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgbb4f358"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a25f59" class="outline-3">
|
||||
<h3 id="org5a25f59"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org4e6848b" class="outline-3">
|
||||
<h3 id="org4e6848b"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org6ef6f13">1. Introduction</a></li>
|
||||
<li><a href="#org1a7ef51">2. Context</a>
|
||||
<li><a href="#orgd7e9c4d">1. Introduction</a></li>
|
||||
<li><a href="#orgd0ee025">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1364e87">2.1. Constant data</a>
|
||||
<li><a href="#org3ad3eb3">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org37ff2c2">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org33d8bb1">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6687c06">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga31d6f7">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org19eb198">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org3393671">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d9de40">2.1.2. Access functions</a>
|
||||
<li><a href="#org72ef5aa">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org32a0624">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org2ce9330">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org71b2383">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1e21e30">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org278c78e">2.2. Computed data</a>
|
||||
<li><a href="#org7f73665">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org3e23ddc">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org65c5beb">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org785bf6e">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgdf94b28">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org01c49a6">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org33c27d2">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1795bc8">3. Radial part</a>
|
||||
<li><a href="#org1fc5de9">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org50b385d">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgdbf8b99">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orge2bcba4">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org17c340c">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org7c85a8d">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org648b702">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8f326a">4. Polynomial part</a>
|
||||
<li><a href="#org2061d09">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org1e54e03">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org4c200bc">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgbcc90b4">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org07e382b">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga1f85fc">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgb90334e">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org2e1c42f">5.1. Values only</a>
|
||||
<li><a href="#org433a66a">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd33a62">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org285319a">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org6b751ee">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgc22b48c">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org4aed2d6">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org7a33f68">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org775c864">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org2f22044">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org96e19a5">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org31b4a40">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org67aa4d3">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org5453cc4">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org48c3e72">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org527f60c">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-org6ef6f13" class="outline-2">
|
||||
<h2 id="org6ef6f13"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgd7e9c4d" class="outline-2">
|
||||
<h2 id="orgd7e9c4d"><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-org1a7ef51" class="outline-2">
|
||||
<h2 id="org1a7ef51"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgd0ee025" class="outline-2">
|
||||
<h2 id="orgd0ee025"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1364e87" class="outline-3">
|
||||
<h3 id="org1364e87"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org3ad3eb3" class="outline-3">
|
||||
<h3 id="org3ad3eb3"><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="orgaf42d5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org27070f3" 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="org7f805a0"><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="org23e7a45"><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="org0e78d44"><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="org9736c27"><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-org37ff2c2" class="outline-4">
|
||||
<h4 id="org37ff2c2"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org33d8bb1" class="outline-4">
|
||||
<h4 id="org33d8bb1"><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="#org1a7ef51">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgd0ee025">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6687c06" class="outline-5">
|
||||
<h5 id="org6687c06"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org19eb198" class="outline-5">
|
||||
<h5 id="org19eb198"><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-orga31d6f7" class="outline-5">
|
||||
<h5 id="orga31d6f7"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3393671" class="outline-5">
|
||||
<h5 id="org3393671"><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-org5d9de40" class="outline-4">
|
||||
<h4 id="org5d9de40"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org72ef5aa" class="outline-4">
|
||||
<h4 id="org72ef5aa"><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="#org1a7ef51">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgd0ee025">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32a0624" class="outline-5">
|
||||
<h5 id="org32a0624"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org71b2383" class="outline-5">
|
||||
<h5 id="org71b2383"><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-org2ce9330" class="outline-5">
|
||||
<h5 id="org2ce9330"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org1e21e30" class="outline-5">
|
||||
<h5 id="org1e21e30"><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-org278c78e" class="outline-3">
|
||||
<h3 id="org278c78e"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org7f73665" class="outline-3">
|
||||
<h3 id="org7f73665"><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-org3e23ddc" class="outline-4">
|
||||
<h4 id="org3e23ddc"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgdf94b28" class="outline-4">
|
||||
<h4 id="orgdf94b28"><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-org65c5beb" class="outline-4">
|
||||
<h4 id="org65c5beb"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org01c49a6" class="outline-4">
|
||||
<h4 id="org01c49a6"><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-org785bf6e" class="outline-4">
|
||||
<h4 id="org785bf6e"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org33c27d2" class="outline-4">
|
||||
<h4 id="org33c27d2"><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="#orgdbf8b99">3.2</a>.
|
||||
See section <a href="#org7c85a8d">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#orgdbf8b99">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orge2bcba4">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org648b702">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#orge2bcba4">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="#orga1f85fc">5</a>.
|
||||
See section <a href="#orgb90334e">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="#orga1f85fc">5</a>.
|
||||
the current coordinates. See section <a href="#orgb90334e">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1795bc8" class="outline-2">
|
||||
<h2 id="org1795bc8"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org1fc5de9" class="outline-2">
|
||||
<h2 id="org1fc5de9"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org50b385d" class="outline-3">
|
||||
<h3 id="org50b385d"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org17c340c" class="outline-3">
|
||||
<h3 id="org17c340c"><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-orgdbf8b99" class="outline-3">
|
||||
<h3 id="orgdbf8b99"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org7c85a8d" class="outline-3">
|
||||
<h3 id="org7c85a8d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org090294b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org36bfd45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2bcba4" class="outline-3">
|
||||
<h3 id="orge2bcba4"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org648b702" class="outline-3">
|
||||
<h3 id="org648b702"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org04633ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdd987b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8f326a" class="outline-2">
|
||||
<h2 id="orge8f326a"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org2061d09" class="outline-2">
|
||||
<h2 id="org2061d09"><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-org1e54e03" class="outline-3">
|
||||
<h3 id="org1e54e03"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgbcc90b4" class="outline-3">
|
||||
<h3 id="orgbcc90b4"><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="org21aabac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org96c02ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c200bc" class="outline-3">
|
||||
<h3 id="org4c200bc"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org07e382b" class="outline-3">
|
||||
<h3 id="org07e382b"><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="org570b250" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2caff93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3216,18 +3216,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1f85fc" class="outline-2">
|
||||
<h2 id="orga1f85fc"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgb90334e" class="outline-2">
|
||||
<h2 id="orgb90334e"><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-org2e1c42f" class="outline-3">
|
||||
<h3 id="org2e1c42f"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org433a66a" class="outline-3">
|
||||
<h3 id="org433a66a"><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-orgfd33a62" class="outline-4">
|
||||
<h4 id="orgfd33a62"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgc22b48c" class="outline-4">
|
||||
<h4 id="orgc22b48c"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org9932a86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd689b70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3463,10 +3463,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org285319a" class="outline-4">
|
||||
<h4 id="org285319a"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4aed2d6" class="outline-4">
|
||||
<h4 id="org4aed2d6"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org3aa5d2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5435183" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3624,8 +3624,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b751ee" class="outline-4">
|
||||
<h4 id="org6b751ee"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org7a33f68" class="outline-4">
|
||||
<h4 id="org7a33f68"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3674,14 +3674,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org775c864" class="outline-3">
|
||||
<h3 id="org775c864"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org2f22044" class="outline-3">
|
||||
<h3 id="org2f22044"><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-org96e19a5" class="outline-4">
|
||||
<h4 id="org96e19a5"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org5453cc4" class="outline-4">
|
||||
<h4 id="org5453cc4"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org869c3e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org202f245" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3946,10 +3946,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31b4a40" class="outline-4">
|
||||
<h4 id="org31b4a40"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org48c3e72" class="outline-4">
|
||||
<h4 id="org48c3e72"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orge0ce0b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c2d8ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4108,8 +4108,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org67aa4d3" class="outline-4">
|
||||
<h4 id="org67aa4d3"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org527f60c" class="outline-4">
|
||||
<h4 id="org527f60c"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4161,7 +4161,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
178
qmckl_blas.html
178
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,55 +346,55 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf3c0c22">-</a></li>
|
||||
<li><a href="#org9b04026">1. Data types</a>
|
||||
<li><a href="#org74b0359">-</a></li>
|
||||
<li><a href="#org2c0b425">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org0d4c066">1.1. Vector</a></li>
|
||||
<li><a href="#org3d717df">1.2. Matrix</a></li>
|
||||
<li><a href="#org27e18f2">1.3. Tensor</a></li>
|
||||
<li><a href="#org7324a11">1.4. Reshaping</a>
|
||||
<li><a href="#org4ee5006">1.1. Vector</a></li>
|
||||
<li><a href="#orgf7ed5ee">1.2. Matrix</a></li>
|
||||
<li><a href="#orge9ac617">1.3. Tensor</a></li>
|
||||
<li><a href="#orgfdf9af0">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb2a2f7">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf5be411">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgd9be99d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgcac148d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8425561">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org208c878">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org054019e">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga2826c8">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org13b61fd">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org101b352">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8dbc015">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org00015f5">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e69760">1.5. Access macros</a></li>
|
||||
<li><a href="#orgce7fb8a">1.6. Set all elements</a>
|
||||
<li><a href="#orge23a5f0">1.5. Access macros</a></li>
|
||||
<li><a href="#org056aa5b">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org27743b7">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7f44e9e">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org818d464">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org3b96003">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgf996321">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org24d2f22">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b267a2">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3dd045f">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org970dc70">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9c3bacb">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org97992ed">2. Matrix operations</a>
|
||||
<li><a href="#org1f6483e">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org999d392">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org8697a87">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgf163ca7">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org94b09bf">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org2825cfd">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org12659be">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org58ea666">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org3ad96f7">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgc04eade">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org2315460">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1ef23d4">2.5.1. C interface</a></li>
|
||||
<li><a href="#org9c733c3">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f6045c">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org746103b">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3c0c22" class="outline-2">
|
||||
<h2 id="orgf3c0c22">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf3c0c22">
|
||||
<div id="outline-container-org74b0359" class="outline-2">
|
||||
<h2 id="org74b0359">-</h2>
|
||||
<div class="outline-text-2" id="text-org74b0359">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -408,12 +408,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b04026" class="outline-2">
|
||||
<h2 id="org9b04026"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org2c0b425" class="outline-2">
|
||||
<h2 id="org2c0b425"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org0d4c066" class="outline-3">
|
||||
<h3 id="org0d4c066"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org4ee5006" class="outline-3">
|
||||
<h3 id="org4ee5006"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -467,8 +467,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d717df" class="outline-3">
|
||||
<h3 id="org3d717df"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgf7ed5ee" class="outline-3">
|
||||
<h3 id="orgf7ed5ee"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -528,8 +528,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27e18f2" class="outline-3">
|
||||
<h3 id="org27e18f2"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orge9ac617" class="outline-3">
|
||||
<h3 id="orge9ac617"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -596,16 +596,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7324a11" class="outline-3">
|
||||
<h3 id="org7324a11"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgfdf9af0" class="outline-3">
|
||||
<h3 id="orgfdf9af0"><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-orgeb2a2f7" class="outline-4">
|
||||
<h4 id="orgeb2a2f7"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org054019e" class="outline-4">
|
||||
<h4 id="org054019e"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -621,8 +621,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5be411" class="outline-4">
|
||||
<h4 id="orgf5be411"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orga2826c8" class="outline-4">
|
||||
<h4 id="orga2826c8"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -638,8 +638,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9be99d" class="outline-4">
|
||||
<h4 id="orgd9be99d"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org13b61fd" class="outline-4">
|
||||
<h4 id="org13b61fd"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -653,8 +653,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcac148d" class="outline-4">
|
||||
<h4 id="orgcac148d"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org101b352" class="outline-4">
|
||||
<h4 id="org101b352"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -670,8 +670,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8425561" class="outline-4">
|
||||
<h4 id="org8425561"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org8dbc015" class="outline-4">
|
||||
<h4 id="org8dbc015"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -685,8 +685,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org208c878" class="outline-4">
|
||||
<h4 id="org208c878"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org00015f5" class="outline-4">
|
||||
<h4 id="org00015f5"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -703,8 +703,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e69760" class="outline-3">
|
||||
<h3 id="org5e69760"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orge23a5f0" class="outline-3">
|
||||
<h3 id="orge23a5f0"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -728,12 +728,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce7fb8a" class="outline-3">
|
||||
<h3 id="orgce7fb8a"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org056aa5b" class="outline-3">
|
||||
<h3 id="org056aa5b"><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-org27743b7" class="outline-4">
|
||||
<h4 id="org27743b7"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org3b96003" class="outline-4">
|
||||
<h4 id="org3b96003"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -743,8 +743,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f44e9e" class="outline-4">
|
||||
<h4 id="org7f44e9e"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgf996321" class="outline-4">
|
||||
<h4 id="orgf996321"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -754,8 +754,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org818d464" class="outline-4">
|
||||
<h4 id="org818d464"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org24d2f22" class="outline-4">
|
||||
<h4 id="org24d2f22"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -766,8 +766,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b267a2" class="outline-3">
|
||||
<h3 id="org1b267a2"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org970dc70" class="outline-3">
|
||||
<h3 id="org970dc70"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -849,8 +849,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dd045f" class="outline-3">
|
||||
<h3 id="org3dd045f"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org9c3bacb" class="outline-3">
|
||||
<h3 id="org9c3bacb"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -874,12 +874,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97992ed" class="outline-2">
|
||||
<h2 id="org97992ed"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org1f6483e" class="outline-2">
|
||||
<h2 id="org1f6483e"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org999d392" class="outline-3">
|
||||
<h3 id="org999d392"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org12659be" class="outline-3">
|
||||
<h3 id="org12659be"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -891,7 +891,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org3119ed0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae026e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1050,8 +1050,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8697a87" class="outline-3">
|
||||
<h3 id="org8697a87"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org58ea666" class="outline-3">
|
||||
<h3 id="org58ea666"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1060,7 +1060,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org4bebc72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9991f9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1246,8 +1246,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf163ca7" class="outline-3">
|
||||
<h3 id="orgf163ca7"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org3ad96f7" class="outline-3">
|
||||
<h3 id="org3ad96f7"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1259,7 +1259,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orga85f4ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff8bd80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,8 +1353,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94b09bf" class="outline-3">
|
||||
<h3 id="org94b09bf"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgc04eade" class="outline-3">
|
||||
<h3 id="orgc04eade"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1372,7 +1372,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org4ed5a46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1ea61f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1568,8 +1568,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2825cfd" class="outline-3">
|
||||
<h3 id="org2825cfd"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org2315460" class="outline-3">
|
||||
<h3 id="org2315460"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1579,7 +1579,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org017aa58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1ce04d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1701,13 +1701,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ef23d4" class="outline-4">
|
||||
<h4 id="org1ef23d4"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org9c733c3" class="outline-4">
|
||||
<h4 id="org9c733c3"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f6045c" class="outline-3">
|
||||
<h3 id="org9f6045c"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org746103b" class="outline-3">
|
||||
<h3 id="org746103b"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,7 +1770,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org13bfc23">1. Context handling</a>
|
||||
<li><a href="#org7e3181e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org58f621a">1.1. Data structure</a></li>
|
||||
<li><a href="#org19d72c3">1.2. Creation</a></li>
|
||||
<li><a href="#org2acecd3">1.3. Locking</a></li>
|
||||
<li><a href="#org4e09681">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org7f23410">1.5. Destroy</a></li>
|
||||
<li><a href="#org3f55875">1.1. Data structure</a></li>
|
||||
<li><a href="#org297e95e">1.2. Creation</a></li>
|
||||
<li><a href="#orga320ff9">1.3. Locking</a></li>
|
||||
<li><a href="#orgd9f7f0a">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org77f32a6">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13bfc23" class="outline-2">
|
||||
<h2 id="org13bfc23"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org7e3181e" class="outline-2">
|
||||
<h2 id="org7e3181e"><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="orgbf44f55"><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="orgf98665c"><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-org58f621a" class="outline-3">
|
||||
<h3 id="org58f621a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3f55875" class="outline-3">
|
||||
<h3 id="org3f55875"><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="#org19d72c3"><code>qmckl_context_create</code></a> <a href="#org7f23410"><code>qmckl_context_destroy</code></a> and <a href="#org4e09681"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org297e95e"><code>qmckl_context_create</code></a> <a href="#org77f32a6"><code>qmckl_context_destroy</code></a> and <a href="#orgd9f7f0a"><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-org19d72c3" class="outline-3">
|
||||
<h3 id="org19d72c3"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org297e95e" class="outline-3">
|
||||
<h3 id="org297e95e"><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-org2acecd3" class="outline-3">
|
||||
<h3 id="org2acecd3"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orga320ff9" class="outline-3">
|
||||
<h3 id="orga320ff9"><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-org4e09681" class="outline-3">
|
||||
<h3 id="org4e09681"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgd9f7f0a" class="outline-3">
|
||||
<h3 id="orgd9f7f0a"><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-org7f23410" class="outline-3">
|
||||
<h3 id="org7f23410"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org77f32a6" class="outline-3">
|
||||
<h3 id="org77f32a6"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org853d1be">1. Context</a>
|
||||
<li><a href="#org8c16ce2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2a1a6d4">1.1. Data structure</a></li>
|
||||
<li><a href="#org03a72a2">1.2. Access functions</a></li>
|
||||
<li><a href="#orge17539f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org65f4c3b">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org5c630f0">1.5. Test</a></li>
|
||||
<li><a href="#orgca38dd8">1.1. Data structure</a></li>
|
||||
<li><a href="#orge69eb52">1.2. Access functions</a></li>
|
||||
<li><a href="#org8e6e6a3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9ad16d3">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgaa09dd6">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3cc6aa7">2. Computation</a>
|
||||
<li><a href="#org6724f03">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org61ec7bd">2.1. Determinant matrix</a>
|
||||
<li><a href="#org907b6fd">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orge72ef61">2.1.1. Get</a></li>
|
||||
<li><a href="#orga1fd4af">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4e3a6d1">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org03e94a2">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org359f827">2.1.5. Test</a></li>
|
||||
<li><a href="#org1bc6e8e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd161a60">2.1.2. Provide</a></li>
|
||||
<li><a href="#org984f2c3">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org06c590f">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org7f4a050">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8ef5c6">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orga31ec66">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org05d784a">2.2.1. Get</a></li>
|
||||
<li><a href="#org739b654">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7fc9ba1">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb2fc2f9">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org60839a2">2.2.1. Get</a></li>
|
||||
<li><a href="#org1ddaabf">2.2.2. Provide</a></li>
|
||||
<li><a href="#org19e6629">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org8d688ae">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-org853d1be" class="outline-2">
|
||||
<h2 id="org853d1be"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8c16ce2" class="outline-2">
|
||||
<h2 id="org8c16ce2"><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-org2a1a6d4" class="outline-3">
|
||||
<h3 id="org2a1a6d4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgca38dd8" class="outline-3">
|
||||
<h3 id="orgca38dd8"><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-org03a72a2" class="outline-3">
|
||||
<h3 id="org03a72a2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge69eb52" class="outline-3">
|
||||
<h3 id="orge69eb52"><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-orge17539f" class="outline-3">
|
||||
<h3 id="orge17539f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8e6e6a3" class="outline-3">
|
||||
<h3 id="org8e6e6a3"><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-org65f4c3b" class="outline-3">
|
||||
<h3 id="org65f4c3b"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org9ad16d3" class="outline-3">
|
||||
<h3 id="org9ad16d3"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org5c630f0" class="outline-3">
|
||||
<h3 id="org5c630f0"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgaa09dd6" class="outline-3">
|
||||
<h3 id="orgaa09dd6"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3cc6aa7" class="outline-2">
|
||||
<h2 id="org3cc6aa7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6724f03" class="outline-2">
|
||||
<h2 id="org6724f03"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org61ec7bd" class="outline-3">
|
||||
<h3 id="org61ec7bd"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org907b6fd" class="outline-3">
|
||||
<h3 id="org907b6fd"><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-orge72ef61" class="outline-4">
|
||||
<h4 id="orge72ef61"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1bc6e8e" class="outline-4">
|
||||
<h4 id="org1bc6e8e"><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-orga1fd4af" class="outline-4">
|
||||
<h4 id="orga1fd4af"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd161a60" class="outline-4">
|
||||
<h4 id="orgd161a60"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e3a6d1" class="outline-4">
|
||||
<h4 id="org4e3a6d1"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org984f2c3" class="outline-4">
|
||||
<h4 id="org984f2c3"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgfa71c4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b91c94" 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-org03e94a2" class="outline-4">
|
||||
<h4 id="org03e94a2"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org06c590f" class="outline-4">
|
||||
<h4 id="org06c590f"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org47a115a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org66add75" 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-org359f827" class="outline-4">
|
||||
<h4 id="org359f827"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org7f4a050" class="outline-4">
|
||||
<h4 id="org7f4a050"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8ef5c6" class="outline-3">
|
||||
<h3 id="orge8ef5c6"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orga31ec66" class="outline-3">
|
||||
<h3 id="orga31ec66"><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-org05d784a" class="outline-4">
|
||||
<h4 id="org05d784a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org60839a2" class="outline-4">
|
||||
<h4 id="org60839a2"><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-org739b654" class="outline-4">
|
||||
<h4 id="org739b654"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1ddaabf" class="outline-4">
|
||||
<h4 id="org1ddaabf"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fc9ba1" class="outline-4">
|
||||
<h4 id="org7fc9ba1"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org19e6629" class="outline-4">
|
||||
<h4 id="org19e6629"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgec1f39b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e2e3ae" 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-orgb2fc2f9" class="outline-4">
|
||||
<h4 id="orgb2fc2f9"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org8d688ae" class="outline-4">
|
||||
<h4 id="org8d688ae"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgf44fa5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd911ef4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#orgdc4ab97">1. Squared distance</a>
|
||||
<li><a href="#org6471d84">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2d44911">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org5d70df8">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc1a0d28">1.1.1. Performance</a></li>
|
||||
<li><a href="#org41f8cbb">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb907fdc">2. Distance</a>
|
||||
<li><a href="#org922830b">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org65c4480">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgfc32226">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgee7015e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org76b19b1">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb32d1cd">2.1.3. Source</a></li>
|
||||
<li><a href="#org1ad7349">2.1.4. Performance</a></li>
|
||||
<li><a href="#org6f33d74">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3b9167e">2.1.2. C header</a></li>
|
||||
<li><a href="#org4cb12cc">2.1.3. Source</a></li>
|
||||
<li><a href="#org8d446cc">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2da8265">3. Rescaled Distance</a>
|
||||
<li><a href="#orgf92d60b">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb502ab">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org62ae786">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4dd879f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge940fb7">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf0b6cee">3.1.3. Source</a></li>
|
||||
<li><a href="#org7703444">3.1.4. Performance</a></li>
|
||||
<li><a href="#org0988041">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfc6ef29">3.1.2. C header</a></li>
|
||||
<li><a href="#orge2b1353">3.1.3. Source</a></li>
|
||||
<li><a href="#org816fe37">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc05591">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org8ad2063">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgca7c16a">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org8623667">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc4ab97" class="outline-2">
|
||||
<h2 id="orgdc4ab97"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org6471d84" class="outline-2">
|
||||
<h2 id="org6471d84"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2d44911" class="outline-3">
|
||||
<h3 id="org2d44911"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org5d70df8" class="outline-3">
|
||||
<h3 id="org5d70df8"><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="org3b1c9e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5107e40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1a0d28" class="outline-4">
|
||||
<h4 id="orgc1a0d28"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org41f8cbb" class="outline-4">
|
||||
<h4 id="org41f8cbb"><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-orgb907fdc" class="outline-2">
|
||||
<h2 id="orgb907fdc"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org922830b" class="outline-2">
|
||||
<h2 id="org922830b"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org65c4480" class="outline-3">
|
||||
<h3 id="org65c4480"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgfc32226" class="outline-3">
|
||||
<h3 id="orgfc32226"><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="orgd9e9287" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1625665" 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-orgee7015e" class="outline-4">
|
||||
<h4 id="orgee7015e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6f33d74" class="outline-4">
|
||||
<h4 id="org6f33d74"><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-org76b19b1" class="outline-4">
|
||||
<h4 id="org76b19b1"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3b9167e" class="outline-4">
|
||||
<h4 id="org3b9167e"><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-orgb32d1cd" class="outline-4">
|
||||
<h4 id="orgb32d1cd"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4cb12cc" class="outline-4">
|
||||
<h4 id="org4cb12cc"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ad7349" class="outline-4">
|
||||
<h4 id="org1ad7349"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8d446cc" class="outline-4">
|
||||
<h4 id="org8d446cc"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2da8265" class="outline-2">
|
||||
<h2 id="org2da8265"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgf92d60b" class="outline-2">
|
||||
<h2 id="orgf92d60b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgeb502ab" class="outline-3">
|
||||
<h3 id="orgeb502ab"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org62ae786" class="outline-3">
|
||||
<h3 id="org62ae786"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1049,7 +1049,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org7e5ee91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94283a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dd879f" class="outline-4">
|
||||
<h4 id="org4dd879f"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0988041" class="outline-4">
|
||||
<h4 id="org0988041"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge940fb7" class="outline-4">
|
||||
<h4 id="orge940fb7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgfc6ef29" class="outline-4">
|
||||
<h4 id="orgfc6ef29"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0b6cee" class="outline-4">
|
||||
<h4 id="orgf0b6cee"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge2b1353" class="outline-4">
|
||||
<h4 id="orge2b1353"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7703444" class="outline-4">
|
||||
<h4 id="org7703444"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org816fe37" class="outline-4">
|
||||
<h4 id="org816fe37"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfc05591" class="outline-2">
|
||||
<h2 id="orgfc05591"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org8ad2063" class="outline-2">
|
||||
<h2 id="org8ad2063"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgca7c16a" class="outline-3">
|
||||
<h3 id="orgca7c16a"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org8623667" class="outline-3">
|
||||
<h3 id="org8623667"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1451,7 +1451,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orga3463e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org270c996" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1789,7 +1789,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org3543124">1. Context</a>
|
||||
<li><a href="#org2aa24f6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1ac6c9a">1.1. Data structure</a></li>
|
||||
<li><a href="#org883d545">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org8a324c1">1.3. Access functions</a>
|
||||
<li><a href="#org66fafa6">1.1. Data structure</a></li>
|
||||
<li><a href="#orge0c112a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org993f8e3">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3b250c">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org0ad6568">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgc988bf0">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgb0afade">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgbb7a1df">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgfefde6d">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org99ff7ce">1.4. Test</a></li>
|
||||
<li><a href="#orga344b43">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c899dd">2. Computation</a>
|
||||
<li><a href="#org93dfd45">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9b180f5">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgf2dff3a">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org78d1bd3">2.1.1. Get</a></li>
|
||||
<li><a href="#org5ef2f20">2.1.2. Compute</a></li>
|
||||
<li><a href="#org88c0b9d">2.1.3. Test</a></li>
|
||||
<li><a href="#org8da966d">2.1.1. Get</a></li>
|
||||
<li><a href="#org65641c6">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbd2fc20">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a48d29">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org569742b">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0c7ee74">2.2.1. Get</a></li>
|
||||
<li><a href="#org976fd4a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd699cb2">2.2.3. Test</a></li>
|
||||
<li><a href="#org308de53">2.2.1. Get</a></li>
|
||||
<li><a href="#org34e0299">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5453d8a">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4bc5ed7">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgc107cd9">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org55462ed">2.3.1. Get</a></li>
|
||||
<li><a href="#org9ae1cef">2.3.2. Compute</a></li>
|
||||
<li><a href="#org94caa5f">2.3.3. Test</a></li>
|
||||
<li><a href="#orge2c4ada">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf4bf112">2.3.2. Compute</a></li>
|
||||
<li><a href="#org26e9d33">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61edf8d">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orge808d46">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orga979d5e">2.4.1. Get</a></li>
|
||||
<li><a href="#org7c8ceac">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd292e15">2.4.3. Test</a></li>
|
||||
<li><a href="#org139bcc8">2.4.1. Get</a></li>
|
||||
<li><a href="#orgcd4e420">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga25dbe0">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7161f63">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgdf56e06">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3543124" class="outline-2">
|
||||
<h2 id="org3543124"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2aa24f6" class="outline-2">
|
||||
<h2 id="org2aa24f6"><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-org1ac6c9a" class="outline-3">
|
||||
<h3 id="org1ac6c9a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org66fafa6" class="outline-3">
|
||||
<h3 id="org66fafa6"><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-org883d545" class="outline-3">
|
||||
<h3 id="org883d545"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge0c112a" class="outline-3">
|
||||
<h3 id="orge0c112a"><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-org8a324c1" class="outline-3">
|
||||
<h3 id="org8a324c1"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org993f8e3" class="outline-3">
|
||||
<h3 id="org993f8e3"><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-orgc3b250c" class="outline-4">
|
||||
<h4 id="orgc3b250c"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgb0afade" class="outline-4">
|
||||
<h4 id="orgb0afade"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ad6568" class="outline-4">
|
||||
<h4 id="org0ad6568"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgbb7a1df" class="outline-4">
|
||||
<h4 id="orgbb7a1df"><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-orgc988bf0" class="outline-4">
|
||||
<h4 id="orgc988bf0"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgfefde6d" class="outline-4">
|
||||
<h4 id="orgfefde6d"><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-org99ff7ce" class="outline-3">
|
||||
<h3 id="org99ff7ce"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga344b43" class="outline-3">
|
||||
<h3 id="orga344b43"><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-org8c899dd" class="outline-2">
|
||||
<h2 id="org8c899dd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org93dfd45" class="outline-2">
|
||||
<h2 id="org93dfd45"><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-org9b180f5" class="outline-3">
|
||||
<h3 id="org9b180f5"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgf2dff3a" class="outline-3">
|
||||
<h3 id="orgf2dff3a"><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-org78d1bd3" class="outline-4">
|
||||
<h4 id="org78d1bd3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8da966d" class="outline-4">
|
||||
<h4 id="org8da966d"><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-org5ef2f20" class="outline-4">
|
||||
<h4 id="org5ef2f20"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org65641c6" class="outline-4">
|
||||
<h4 id="org65641c6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1de0bfa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge55ebed" 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-org88c0b9d" class="outline-4">
|
||||
<h4 id="org88c0b9d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgbd2fc20" class="outline-4">
|
||||
<h4 id="orgbd2fc20"><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-org7a48d29" class="outline-3">
|
||||
<h3 id="org7a48d29"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org569742b" class="outline-3">
|
||||
<h3 id="org569742b"><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-org0c7ee74" class="outline-4">
|
||||
<h4 id="org0c7ee74"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org308de53" class="outline-4">
|
||||
<h4 id="org308de53"><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-org976fd4a" class="outline-4">
|
||||
<h4 id="org976fd4a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org34e0299" class="outline-4">
|
||||
<h4 id="org34e0299"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org1e2453d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org780f60b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd699cb2" class="outline-4">
|
||||
<h4 id="orgd699cb2"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5453d8a" class="outline-4">
|
||||
<h4 id="org5453d8a"><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-org4bc5ed7" class="outline-3">
|
||||
<h3 id="org4bc5ed7"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgc107cd9" class="outline-3">
|
||||
<h3 id="orgc107cd9"><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-org55462ed" class="outline-4">
|
||||
<h4 id="org55462ed"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge2c4ada" class="outline-4">
|
||||
<h4 id="orge2c4ada"><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-org9ae1cef" class="outline-4">
|
||||
<h4 id="org9ae1cef"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf4bf112" class="outline-4">
|
||||
<h4 id="orgf4bf112"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orge717b80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb53a4d7" 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-org94caa5f" class="outline-4">
|
||||
<h4 id="org94caa5f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org26e9d33" class="outline-4">
|
||||
<h4 id="org26e9d33"><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-org61edf8d" class="outline-3">
|
||||
<h3 id="org61edf8d"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orge808d46" class="outline-3">
|
||||
<h3 id="orge808d46"><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-orga979d5e" class="outline-4">
|
||||
<h4 id="orga979d5e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org139bcc8" class="outline-4">
|
||||
<h4 id="org139bcc8"><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-org7c8ceac" class="outline-4">
|
||||
<h4 id="org7c8ceac"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcd4e420" class="outline-4">
|
||||
<h4 id="orgcd4e420"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org8573a9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20a0514" 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-orgd292e15" class="outline-4">
|
||||
<h4 id="orgd292e15"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orga25dbe0" class="outline-4">
|
||||
<h4 id="orga25dbe0"><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-org7161f63" class="outline-3">
|
||||
<h3 id="org7161f63"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgdf56e06" class="outline-3">
|
||||
<h3 id="orgdf56e06"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#orge82728f">-</a></li>
|
||||
<li><a href="#orgdea3c65">1. Decoding errors</a></li>
|
||||
<li><a href="#org25f51d7">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd694b7b">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org647b624">4. Get the error</a></li>
|
||||
<li><a href="#orgaf36a80">5. Failing</a></li>
|
||||
<li><a href="#orgb363699">6. Last error</a>
|
||||
<li><a href="#org0622564">-</a></li>
|
||||
<li><a href="#org42a7cf1">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd6882f5">2. Data structure in context</a></li>
|
||||
<li><a href="#org7fb5b19">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgd1282de">4. Get the error</a></li>
|
||||
<li><a href="#org31c7ddb">5. Failing</a></li>
|
||||
<li><a href="#org4ffe302">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org46cb1c3">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org210d4a9">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8470607">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgede1772">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orga6c84be">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgd2f3bea">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge82728f" class="outline-2">
|
||||
<h2 id="orge82728f">-</h2>
|
||||
<div class="outline-text-2" id="text-orge82728f">
|
||||
<div id="outline-container-org0622564" class="outline-2">
|
||||
<h2 id="org0622564">-</h2>
|
||||
<div class="outline-text-2" id="text-org0622564">
|
||||
<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="orgb774b6a"><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="orgc4b6308"><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="orgd7108b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a71510" 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-orgdea3c65" class="outline-2">
|
||||
<h2 id="orgdea3c65"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org42a7cf1" class="outline-2">
|
||||
<h2 id="org42a7cf1"><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-org25f51d7" class="outline-2">
|
||||
<h2 id="org25f51d7"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgd6882f5" class="outline-2">
|
||||
<h2 id="orgd6882f5"><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-orgd694b7b" class="outline-2">
|
||||
<h2 id="orgd694b7b"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org7fb5b19" class="outline-2">
|
||||
<h2 id="org7fb5b19"><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-org647b624" class="outline-2">
|
||||
<h2 id="org647b624"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgd1282de" class="outline-2">
|
||||
<h2 id="orgd1282de"><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-orgaf36a80" class="outline-2">
|
||||
<h2 id="orgaf36a80"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org31c7ddb" class="outline-2">
|
||||
<h2 id="org31c7ddb"><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-orgb363699" class="outline-2">
|
||||
<h2 id="orgb363699"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org4ffe302" class="outline-2">
|
||||
<h2 id="org4ffe302"><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-org46cb1c3" class="outline-3">
|
||||
<h3 id="org46cb1c3"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org210d4a9" class="outline-3">
|
||||
<h3 id="org210d4a9"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8470607" class="outline-2">
|
||||
<h2 id="org8470607"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgede1772" class="outline-2">
|
||||
<h2 id="orgede1772"><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-orga6c84be" class="outline-3">
|
||||
<h3 id="orga6c84be"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgd2f3bea" class="outline-3">
|
||||
<h3 id="orgd2f3bea"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf0b2d93">1. Python</a>
|
||||
<li><a href="#orga71ddf5">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orga2d6e76">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org4c9b54d">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org353fc59">2. Fortran</a>
|
||||
<li><a href="#org67bd40e">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org4d183ae">2.1. Checking errors</a></li>
|
||||
<li><a href="#org3aa8a12">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org8c996b0">2.1. Checking errors</a></li>
|
||||
<li><a href="#org0bc94a3">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0b2d93" class="outline-2">
|
||||
<h2 id="orgf0b2d93"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orga71ddf5" class="outline-2">
|
||||
<h2 id="orga71ddf5"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga2d6e76" class="outline-3">
|
||||
<h3 id="orga2d6e76"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org4c9b54d" class="outline-3">
|
||||
<h3 id="org4c9b54d"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org353fc59" class="outline-2">
|
||||
<h2 id="org353fc59"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org67bd40e" class="outline-2">
|
||||
<h2 id="org67bd40e"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4d183ae" class="outline-3">
|
||||
<h3 id="org4d183ae"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org8c996b0" class="outline-3">
|
||||
<h3 id="org8c996b0"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org8ed5776"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orga7ca806"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aa8a12" class="outline-3">
|
||||
<h3 id="org3aa8a12"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org0bc94a3" class="outline-3">
|
||||
<h3 id="org0bc94a3"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -794,7 +794,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org2fcc526">1. Context</a>
|
||||
<li><a href="#org6907bfa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2573a17">1.1. Data structure</a></li>
|
||||
<li><a href="#org59fb37b">1.2. Access functions</a></li>
|
||||
<li><a href="#org4ade60b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgccc669c">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9c98d09">2. Computation</a>
|
||||
<li><a href="#org1052f7e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org016338c">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgb5ee2f9">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb85954">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf614f14">2.1.2. Provide</a></li>
|
||||
<li><a href="#org032074f">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgec81ca9">2.1.4. Test</a></li>
|
||||
<li><a href="#org9878ccf">2.1.1. Get</a></li>
|
||||
<li><a href="#org7b4d385">2.1.2. Provide</a></li>
|
||||
<li><a href="#org74d9325">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7aeeccb">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2bd4f1f">2.2. Potential energy</a>
|
||||
<li><a href="#org628b9fa">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org56df694">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdc736ae">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbfe3931">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org53d9554">2.2.4. Test</a></li>
|
||||
<li><a href="#org81c5db4">2.2.1. Get</a></li>
|
||||
<li><a href="#org7337cb0">2.2.2. Provide</a></li>
|
||||
<li><a href="#org63368c2">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org037c31a">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdfe9b46">2.3. Local energy</a>
|
||||
<li><a href="#orgd7ed21f">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd04f72c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc0e9617">2.3.2. Provide</a></li>
|
||||
<li><a href="#org30b7119">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgc6b8a18">2.3.4. Test</a></li>
|
||||
<li><a href="#org7288f3c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc4a65a0">2.3.2. Provide</a></li>
|
||||
<li><a href="#orga49f362">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org6163fef">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb1e60c">2.4. Drift vector</a>
|
||||
<li><a href="#org3330c25">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org4fe9703">2.4.1. Get</a></li>
|
||||
<li><a href="#org585ab52">2.4.2. Provide</a></li>
|
||||
<li><a href="#org9dc6064">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgcd36477">2.4.4. Test</a></li>
|
||||
<li><a href="#org48aea31">2.4.1. Get</a></li>
|
||||
<li><a href="#org7438a75">2.4.2. Provide</a></li>
|
||||
<li><a href="#org96c1aeb">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org11df22f">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-org2fcc526" class="outline-2">
|
||||
<h2 id="org2fcc526"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6907bfa" class="outline-2">
|
||||
<h2 id="org6907bfa"><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-org2573a17" class="outline-3">
|
||||
<h3 id="org2573a17"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4ade60b" class="outline-3">
|
||||
<h3 id="org4ade60b"><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-org59fb37b" class="outline-3">
|
||||
<h3 id="org59fb37b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgccc669c" class="outline-3">
|
||||
<h3 id="orgccc669c"><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-org9c98d09" class="outline-2">
|
||||
<h2 id="org9c98d09"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1052f7e" class="outline-2">
|
||||
<h2 id="org1052f7e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org016338c" class="outline-3">
|
||||
<h3 id="org016338c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgb5ee2f9" class="outline-3">
|
||||
<h3 id="orgb5ee2f9"><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-orgdb85954" class="outline-4">
|
||||
<h4 id="orgdb85954"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9878ccf" class="outline-4">
|
||||
<h4 id="org9878ccf"><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-orgf614f14" class="outline-4">
|
||||
<h4 id="orgf614f14"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7b4d385" class="outline-4">
|
||||
<h4 id="org7b4d385"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org032074f" class="outline-4">
|
||||
<h4 id="org032074f"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org74d9325" class="outline-4">
|
||||
<h4 id="org74d9325"><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="org80015e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org561ceb0" 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-orgec81ca9" class="outline-4">
|
||||
<h4 id="orgec81ca9"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org7aeeccb" class="outline-4">
|
||||
<h4 id="org7aeeccb"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2bd4f1f" class="outline-3">
|
||||
<h3 id="org2bd4f1f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org628b9fa" class="outline-3">
|
||||
<h3 id="org628b9fa"><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-org56df694" class="outline-4">
|
||||
<h4 id="org56df694"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org81c5db4" class="outline-4">
|
||||
<h4 id="org81c5db4"><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-orgdc736ae" class="outline-4">
|
||||
<h4 id="orgdc736ae"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7337cb0" class="outline-4">
|
||||
<h4 id="org7337cb0"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfe3931" class="outline-4">
|
||||
<h4 id="orgbfe3931"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org63368c2" class="outline-4">
|
||||
<h4 id="org63368c2"><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="orgf6ed1b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org927501d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53d9554" class="outline-4">
|
||||
<h4 id="org53d9554"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org037c31a" class="outline-4">
|
||||
<h4 id="org037c31a"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdfe9b46" class="outline-3">
|
||||
<h3 id="orgdfe9b46"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgd7ed21f" class="outline-3">
|
||||
<h3 id="orgd7ed21f"><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-orgd04f72c" class="outline-4">
|
||||
<h4 id="orgd04f72c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7288f3c" class="outline-4">
|
||||
<h4 id="org7288f3c"><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-orgc0e9617" class="outline-4">
|
||||
<h4 id="orgc0e9617"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc4a65a0" class="outline-4">
|
||||
<h4 id="orgc4a65a0"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30b7119" class="outline-4">
|
||||
<h4 id="org30b7119"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orga49f362" class="outline-4">
|
||||
<h4 id="orga49f362"><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="orgb71ff16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0f32b0" 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-orgc6b8a18" class="outline-4">
|
||||
<h4 id="orgc6b8a18"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org6163fef" class="outline-4">
|
||||
<h4 id="org6163fef"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgeb1e60c" class="outline-3">
|
||||
<h3 id="orgeb1e60c"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org3330c25" class="outline-3">
|
||||
<h3 id="org3330c25"><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-org4fe9703" class="outline-4">
|
||||
<h4 id="org4fe9703"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org48aea31" class="outline-4">
|
||||
<h4 id="org48aea31"><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-org585ab52" class="outline-4">
|
||||
<h4 id="org585ab52"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org7438a75" class="outline-4">
|
||||
<h4 id="org7438a75"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dc6064" class="outline-4">
|
||||
<h4 id="org9dc6064"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org96c1aeb" class="outline-4">
|
||||
<h4 id="org96c1aeb"><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="org5ad6307" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb56c89e" 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-orgcd36477" class="outline-4">
|
||||
<h4 id="orgcd36477"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org11df22f" class="outline-4">
|
||||
<h4 id="org11df22f"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org3a30cc4">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org892a81a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orge426984">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org95a1f7f">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org4513caf">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org5b04c94">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org88d2038">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org90d49f5">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a30cc4" class="outline-2">
|
||||
<h2 id="org3a30cc4"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org4513caf" class="outline-2">
|
||||
<h2 id="org4513caf"><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-org892a81a" class="outline-2">
|
||||
<h2 id="org892a81a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org5b04c94" class="outline-2">
|
||||
<h2 id="org5b04c94"><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-orge426984" class="outline-2">
|
||||
<h2 id="orge426984"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org88d2038" class="outline-2">
|
||||
<h2 id="org88d2038"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org95a1f7f" class="outline-2">
|
||||
<h2 id="org95a1f7f"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org90d49f5" class="outline-2">
|
||||
<h2 id="org90d49f5"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org219cc30">1. Context</a>
|
||||
<li><a href="#org5d594db">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org043a3c5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd8ddc00">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgfc23d25">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgc08586c">1.4. Access functions</a>
|
||||
<li><a href="#orgf05ca24">1.1. Data structure</a></li>
|
||||
<li><a href="#org404a800">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2d2c17c">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgd9223d5">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org85e1988">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgdac9527">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5dc84a8">1.5. Update</a>
|
||||
<li><a href="#org9d0ed9a">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orga4a2bd4">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgfe730f9">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3b297ef">2. Computation</a>
|
||||
<li><a href="#org7198c9d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6d5d74d">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org10a914b">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org7a83512">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgf5f31bd">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd8d23d">2.2.1. Get</a></li>
|
||||
<li><a href="#org58cb957">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5912e78">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgd03af87">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgecea5a1">2.2.1. Get</a></li>
|
||||
<li><a href="#org5f007f2">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge50e2e8">2.2.3. Compute</a></li>
|
||||
<li><a href="#org3e258e9">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a4247a">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org060c435">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb014a3">2.3.1. Get</a></li>
|
||||
<li><a href="#orgba94393">2.3.2. Provide</a></li>
|
||||
<li><a href="#org252beba">2.3.3. Compute</a></li>
|
||||
<li><a href="#org4753481">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org7e55501">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb75418a">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge7713da">2.3.3. Compute</a></li>
|
||||
<li><a href="#org599afd2">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac7235b">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgf8f74d5">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org584243e">2.4.1. Compute</a></li>
|
||||
<li><a href="#orge7ce232">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org2faa39b">2.4.1. Compute</a></li>
|
||||
<li><a href="#org76f3493">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbbaf5bd">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org74dda2b">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org3ec31ee">2.5.1. Compute</a></li>
|
||||
<li><a href="#org43206a6">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org44771db">2.5.1. Compute</a></li>
|
||||
<li><a href="#org4fbc258">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d87f00">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgab3a61d">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org22b7aa4">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org34c4e9f">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c3f0be">2.7. Test</a></li>
|
||||
<li><a href="#org4c9bf99">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org219cc30" class="outline-2">
|
||||
<h2 id="org219cc30"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5d594db" class="outline-2">
|
||||
<h2 id="org5d594db"><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-org043a3c5" class="outline-3">
|
||||
<h3 id="org043a3c5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf05ca24" class="outline-3">
|
||||
<h3 id="orgf05ca24"><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-orgd8ddc00" class="outline-3">
|
||||
<h3 id="orgd8ddc00"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org404a800" class="outline-3">
|
||||
<h3 id="org404a800"><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-orgfc23d25" class="outline-3">
|
||||
<h3 id="orgfc23d25"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org2d2c17c" class="outline-3">
|
||||
<h3 id="org2d2c17c"><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-orgc08586c" class="outline-3">
|
||||
<h3 id="orgc08586c"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgd9223d5" class="outline-3">
|
||||
<h3 id="orgd9223d5"><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-org85e1988" class="outline-4">
|
||||
<h4 id="org85e1988"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgdac9527" class="outline-4">
|
||||
<h4 id="orgdac9527"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dc84a8" class="outline-3">
|
||||
<h3 id="org5dc84a8"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org9d0ed9a" class="outline-3">
|
||||
<h3 id="org9d0ed9a"><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-orga4a2bd4" class="outline-4">
|
||||
<h4 id="orga4a2bd4"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgfe730f9" class="outline-4">
|
||||
<h4 id="orgfe730f9"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b297ef" class="outline-2">
|
||||
<h2 id="org3b297ef"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7198c9d" class="outline-2">
|
||||
<h2 id="org7198c9d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6d5d74d" class="outline-3">
|
||||
<h3 id="org6d5d74d"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org7a83512" class="outline-3">
|
||||
<h3 id="org7a83512"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org10a914b" class="outline-3">
|
||||
<h3 id="org10a914b"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgf5f31bd" class="outline-3">
|
||||
<h3 id="orgf5f31bd"><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-orgfd8d23d" class="outline-4">
|
||||
<h4 id="orgfd8d23d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgecea5a1" class="outline-4">
|
||||
<h4 id="orgecea5a1"><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-org58cb957" class="outline-4">
|
||||
<h4 id="org58cb957"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org5f007f2" class="outline-4">
|
||||
<h4 id="org5f007f2"><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-org5912e78" class="outline-4">
|
||||
<h4 id="org5912e78"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orge50e2e8" class="outline-4">
|
||||
<h4 id="orge50e2e8"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgfe4d67b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org60855f0" 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-orgd03af87" class="outline-4">
|
||||
<h4 id="orgd03af87"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org3e258e9" class="outline-4">
|
||||
<h4 id="org3e258e9"><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-org4a4247a" class="outline-3">
|
||||
<h3 id="org4a4247a"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org060c435" class="outline-3">
|
||||
<h3 id="org060c435"><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-orgfb014a3" class="outline-4">
|
||||
<h4 id="orgfb014a3"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7e55501" class="outline-4">
|
||||
<h4 id="org7e55501"><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-orgba94393" class="outline-4">
|
||||
<h4 id="orgba94393"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb75418a" class="outline-4">
|
||||
<h4 id="orgb75418a"><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-org252beba" class="outline-4">
|
||||
<h4 id="org252beba"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orge7713da" class="outline-4">
|
||||
<h4 id="orge7713da"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org961cbbf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org420a654" 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-org4753481" class="outline-4">
|
||||
<h4 id="org4753481"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org599afd2" class="outline-4">
|
||||
<h4 id="org599afd2"><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-orgac7235b" class="outline-3">
|
||||
<h3 id="orgac7235b"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgf8f74d5" class="outline-3">
|
||||
<h3 id="orgf8f74d5"><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-org584243e" class="outline-4">
|
||||
<h4 id="org584243e"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org2faa39b" class="outline-4">
|
||||
<h4 id="org2faa39b"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org12d2e80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04c8282" 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-orge7ce232" class="outline-4">
|
||||
<h4 id="orge7ce232"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org76f3493" class="outline-4">
|
||||
<h4 id="org76f3493"><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-orgbbaf5bd" class="outline-3">
|
||||
<h3 id="orgbbaf5bd"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org74dda2b" class="outline-3">
|
||||
<h3 id="org74dda2b"><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-org3ec31ee" class="outline-4">
|
||||
<h4 id="org3ec31ee"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org44771db" class="outline-4">
|
||||
<h4 id="org44771db"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org420c146" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org771f99e" 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-org43206a6" class="outline-4">
|
||||
<h4 id="org43206a6"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4fbc258" class="outline-4">
|
||||
<h4 id="org4fbc258"><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-org3d87f00" class="outline-3">
|
||||
<h3 id="org3d87f00"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgab3a61d" class="outline-3">
|
||||
<h3 id="orgab3a61d"><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-org22b7aa4" class="outline-4">
|
||||
<h4 id="org22b7aa4"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org34c4e9f" class="outline-4">
|
||||
<h4 id="org34c4e9f"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c3f0be" class="outline-3">
|
||||
<h3 id="org8c3f0be"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org4c9bf99" class="outline-3">
|
||||
<h3 id="org4c9bf99"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org05cf45f">1. Context</a>
|
||||
<li><a href="#org730b4e4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org349dbf9">1.1. Data structure</a></li>
|
||||
<li><a href="#org9e4acf7">1.2. Access functions</a></li>
|
||||
<li><a href="#org669e75b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6aed10d">1.4. Test</a></li>
|
||||
<li><a href="#org3a343a0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb1ce133">1.2. Access functions</a></li>
|
||||
<li><a href="#orge7ad7fc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org82a95c4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org212ee9a">2. Computation</a>
|
||||
<li><a href="#orga38c110">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org15d6810">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org2f1a0c4">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5930daf">2.1.1. Get</a></li>
|
||||
<li><a href="#org2522d1a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3099b52">2.1.3. Test</a></li>
|
||||
<li><a href="#org1d016d3">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb99ddb3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8a74fe4">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc158bbd">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgd90ae87">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf387578">2.2.1. Get</a></li>
|
||||
<li><a href="#org9763330">2.2.2. Compute</a></li>
|
||||
<li><a href="#org03a52ee">2.2.3. Test</a></li>
|
||||
<li><a href="#orge7367dd">2.2.1. Get</a></li>
|
||||
<li><a href="#org4c86070">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga05c1e2">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-org05cf45f" class="outline-2">
|
||||
<h2 id="org05cf45f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org730b4e4" class="outline-2">
|
||||
<h2 id="org730b4e4"><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-org349dbf9" class="outline-3">
|
||||
<h3 id="org349dbf9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3a343a0" class="outline-3">
|
||||
<h3 id="org3a343a0"><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-org9e4acf7" class="outline-3">
|
||||
<h3 id="org9e4acf7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb1ce133" class="outline-3">
|
||||
<h3 id="orgb1ce133"><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-org669e75b" class="outline-3">
|
||||
<h3 id="org669e75b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge7ad7fc" class="outline-3">
|
||||
<h3 id="orge7ad7fc"><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-org6aed10d" class="outline-3">
|
||||
<h3 id="org6aed10d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org82a95c4" class="outline-3">
|
||||
<h3 id="org82a95c4"><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-org212ee9a" class="outline-2">
|
||||
<h2 id="org212ee9a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga38c110" class="outline-2">
|
||||
<h2 id="orga38c110"><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-org15d6810" class="outline-3">
|
||||
<h3 id="org15d6810"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org2f1a0c4" class="outline-3">
|
||||
<h3 id="org2f1a0c4"><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-org5930daf" class="outline-4">
|
||||
<h4 id="org5930daf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1d016d3" class="outline-4">
|
||||
<h4 id="org1d016d3"><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-org2522d1a" class="outline-4">
|
||||
<h4 id="org2522d1a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb99ddb3" class="outline-4">
|
||||
<h4 id="orgb99ddb3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org81e84d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcbbf9f0" 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-org3099b52" class="outline-4">
|
||||
<h4 id="org3099b52"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org8a74fe4" class="outline-4">
|
||||
<h4 id="org8a74fe4"><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-orgc158bbd" class="outline-3">
|
||||
<h3 id="orgc158bbd"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgd90ae87" class="outline-3">
|
||||
<h3 id="orgd90ae87"><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-orgf387578" class="outline-4">
|
||||
<h4 id="orgf387578"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge7367dd" class="outline-4">
|
||||
<h4 id="orge7367dd"><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-org9763330" class="outline-4">
|
||||
<h4 id="org9763330"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4c86070" class="outline-4">
|
||||
<h4 id="org4c86070"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org6c46fc7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org599a18c" 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-org03a52ee" class="outline-4">
|
||||
<h4 id="org03a52ee"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga05c1e2" class="outline-4">
|
||||
<h4 id="orga05c1e2"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#orgc5639ee">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org420c417">2. Precision</a></li>
|
||||
<li><a href="#org7965863">3. Range</a></li>
|
||||
<li><a href="#org61e848b">4. Helper functions</a></li>
|
||||
<li><a href="#orgc3cdb5d">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgc0d9b6c">2. Precision</a></li>
|
||||
<li><a href="#orgf538a53">3. Range</a></li>
|
||||
<li><a href="#org4ba46a6">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5639ee" class="outline-2">
|
||||
<h2 id="orgc5639ee"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgc3cdb5d" class="outline-2">
|
||||
<h2 id="orgc3cdb5d"><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="org4d6ec3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org88cc301" 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-org420c417" class="outline-2">
|
||||
<h2 id="org420c417"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgc0d9b6c" class="outline-2">
|
||||
<h2 id="orgc0d9b6c"><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-org7965863" class="outline-2">
|
||||
<h2 id="org7965863"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgf538a53" class="outline-2">
|
||||
<h2 id="orgf538a53"><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-org61e848b" class="outline-2">
|
||||
<h2 id="org61e848b"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org4ba46a6" class="outline-2">
|
||||
<h2 id="org4ba46a6"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org9b6248f">1. Context</a>
|
||||
<li><a href="#orgf4aed40">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0b23cbc">1.1. Data structure</a></li>
|
||||
<li><a href="#orgebd4515">1.2. Access functions</a>
|
||||
<li><a href="#orge2f624a">1.1. Data structure</a></li>
|
||||
<li><a href="#org2c29fa8">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0ae1a0e">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org872e410">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org027a0f9">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org6a02fd3">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3066252">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0a03610">1.4. Test</a></li>
|
||||
<li><a href="#org6f4b949">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4229a03">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b6248f" class="outline-2">
|
||||
<h2 id="org9b6248f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf4aed40" class="outline-2">
|
||||
<h2 id="orgf4aed40"><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-org0b23cbc" class="outline-3">
|
||||
<h3 id="org0b23cbc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge2f624a" class="outline-3">
|
||||
<h3 id="orge2f624a"><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-orgebd4515" class="outline-3">
|
||||
<h3 id="orgebd4515"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2c29fa8" class="outline-3">
|
||||
<h3 id="org2c29fa8"><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-org0ae1a0e" class="outline-4">
|
||||
<h4 id="org0ae1a0e"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org027a0f9" class="outline-4">
|
||||
<h4 id="org027a0f9"><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-org872e410" class="outline-4">
|
||||
<h4 id="org872e410"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org6a02fd3" class="outline-4">
|
||||
<h4 id="org6a02fd3"><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-org3066252" class="outline-3">
|
||||
<h3 id="org3066252"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6f4b949" class="outline-3">
|
||||
<h3 id="org6f4b949"><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-org0a03610" class="outline-3">
|
||||
<h3 id="org0a03610"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4229a03" class="outline-3">
|
||||
<h3 id="org4229a03"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,76 +346,76 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd675853">1. Headers</a></li>
|
||||
<li><a href="#org53bdc56">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org1dd3c77">1. Headers</a></li>
|
||||
<li><a href="#orge9a991e">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9fb95e">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgb0eeb2a">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5632d00">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org76358a3">2.1.2. API</a></li>
|
||||
<li><a href="#org3350360">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgda7301a">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgfd0e83c">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org99c9bae">2.1.2. API</a></li>
|
||||
<li><a href="#org29722c4">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org9f0a6a7">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org88763db">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org6e237c5">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6a416b">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8f45b6b">2.1.6. C sources</a></li>
|
||||
<li><a href="#org3342065">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org96eeea4">2.1.8. Performance</a></li>
|
||||
<li><a href="#org54cf088">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgdfdde11">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6ac030d">2.1.6. C sources</a></li>
|
||||
<li><a href="#org457da76">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga364f20">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgbe5ae0b">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe8dedb">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org5cfa3a7">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org79245f2">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org8b77f21">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcb5f3f7">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgff70bab">3.1.2. API</a></li>
|
||||
<li><a href="#org4ff57c4">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orge090890">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org88ed6e1">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc9746f5">3.1.2. API</a></li>
|
||||
<li><a href="#org5d81892">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org7ba293e">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orga08a658">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org94938e9">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb67ad97">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5a05f5a">3.1.6. C sources</a></li>
|
||||
<li><a href="#org88e4f99">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga459e23">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgd151b49">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2b7bedf">3.1.6. C sources</a></li>
|
||||
<li><a href="#orga42a887">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org50c74f2">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org95c2f73">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgd95e79f">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge1e7b6e">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org1d0e316">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8f9d5f3">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org2363bb9">4.1.2. API</a></li>
|
||||
<li><a href="#orged8f5aa">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orga9f515f">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgf407213">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org8acbd7b">4.1.2. API</a></li>
|
||||
<li><a href="#org568eb04">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgafd2fff">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org48c0d88">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgca19498">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9edbee">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgabc5b16">4.1.6. C source</a></li>
|
||||
<li><a href="#orgc2ca713">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org50c6a48">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org1d4e7ac">4.1.9. Test</a></li>
|
||||
<li><a href="#orgb5382bf">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6b67b56">4.1.6. C source</a></li>
|
||||
<li><a href="#orgfc309d8">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org97eca83">4.1.8. Performance…</a></li>
|
||||
<li><a href="#orga6d2fc0">4.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbaac036">5. End of files</a></li>
|
||||
<li><a href="#orgcdf2996">5. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd675853" class="outline-2">
|
||||
<h2 id="orgd675853"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org1dd3c77" class="outline-2">
|
||||
<h2 id="org1dd3c77"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -437,17 +437,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org53bdc56" class="outline-2">
|
||||
<h2 id="org53bdc56"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orge9a991e" class="outline-2">
|
||||
<h2 id="orge9a991e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd9fb95e" class="outline-3">
|
||||
<h3 id="orgd9fb95e"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgb0eeb2a" class="outline-3">
|
||||
<h3 id="orgb0eeb2a"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5632d00" class="outline-4">
|
||||
<h4 id="org5632d00"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgfd0e83c" class="outline-4">
|
||||
<h4 id="orgfd0e83c"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -497,10 +497,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76358a3" class="outline-4">
|
||||
<h4 id="org76358a3"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org99c9bae" class="outline-4">
|
||||
<h4 id="org99c9bae"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb0d3d07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd428b23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -588,8 +588,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3350360" class="outline-4">
|
||||
<h4 id="org3350360"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org29722c4" class="outline-4">
|
||||
<h4 id="org29722c4"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda7301a" class="outline-4">
|
||||
<h4 id="orgda7301a"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org9f0a6a7" class="outline-4">
|
||||
<h4 id="org9f0a6a7"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -700,8 +700,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88763db" class="outline-5">
|
||||
<h5 id="org88763db"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org6e237c5" class="outline-5">
|
||||
<h5 id="org6e237c5"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -713,8 +713,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6a416b" class="outline-4">
|
||||
<h4 id="orgb6a416b"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgdfdde11" class="outline-4">
|
||||
<h4 id="orgdfdde11"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -760,8 +760,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f45b6b" class="outline-4">
|
||||
<h4 id="org8f45b6b"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org6ac030d" class="outline-4">
|
||||
<h4 id="org6ac030d"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -879,7 +879,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgafb04fa"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgb288ba7"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -955,7 +955,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org6eba1f7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgbdfe1f4"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1039,7 +1039,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org2a3f745"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgf21351a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2679,14 +2679,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3342065" class="outline-4">
|
||||
<h4 id="org3342065"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org457da76" class="outline-4">
|
||||
<h4 id="org457da76"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96eeea4" class="outline-4">
|
||||
<h4 id="org96eeea4"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga364f20" class="outline-4">
|
||||
<h4 id="orga364f20"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2695,8 +2695,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org54cf088" class="outline-4">
|
||||
<h4 id="org54cf088"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgbe5ae0b" class="outline-4">
|
||||
<h4 id="orgbe5ae0b"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2764,17 +2764,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbe8dedb" class="outline-2">
|
||||
<h2 id="orgbe8dedb"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org5cfa3a7" class="outline-2">
|
||||
<h2 id="org5cfa3a7"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org79245f2" class="outline-3">
|
||||
<h3 id="org79245f2"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org8b77f21" class="outline-3">
|
||||
<h3 id="org8b77f21"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb5f3f7" class="outline-4">
|
||||
<h4 id="orgcb5f3f7"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org88ed6e1" class="outline-4">
|
||||
<h4 id="org88ed6e1"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2802,10 +2802,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff70bab" class="outline-4">
|
||||
<h4 id="orgff70bab"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgc9746f5" class="outline-4">
|
||||
<h4 id="orgc9746f5"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org7ce3315" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65fbee5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2914,8 +2914,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ff57c4" class="outline-4">
|
||||
<h4 id="org4ff57c4"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5d81892" class="outline-4">
|
||||
<h4 id="org5d81892"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2932,8 +2932,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge090890" class="outline-4">
|
||||
<h4 id="orge090890"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org7ba293e" class="outline-4">
|
||||
<h4 id="org7ba293e"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3054,8 +3054,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga08a658" class="outline-5">
|
||||
<h5 id="orga08a658"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org94938e9" class="outline-5">
|
||||
<h5 id="org94938e9"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3068,8 +3068,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb67ad97" class="outline-4">
|
||||
<h4 id="orgb67ad97"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd151b49" class="outline-4">
|
||||
<h4 id="orgd151b49"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3124,8 +3124,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a05f5a" class="outline-4">
|
||||
<h4 id="org5a05f5a"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org2b7bedf" class="outline-4">
|
||||
<h4 id="org2b7bedf"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3214,7 +3214,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgb8dc52b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="org04acb1c"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3298,7 +3298,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org9c49c25"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org088ceee"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3390,7 +3390,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orga722b44"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org286acb7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88e4f99" class="outline-4">
|
||||
<h4 id="org88e4f99"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga42a887" class="outline-4">
|
||||
<h4 id="orga42a887"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga459e23" class="outline-4">
|
||||
<h4 id="orga459e23"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org50c74f2" class="outline-4">
|
||||
<h4 id="org50c74f2"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org95c2f73" class="outline-2">
|
||||
<h2 id="org95c2f73"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgd95e79f" class="outline-2">
|
||||
<h2 id="orgd95e79f"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orge1e7b6e" class="outline-3">
|
||||
<h3 id="orge1e7b6e"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org1d0e316" class="outline-3">
|
||||
<h3 id="org1d0e316"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f9d5f3" class="outline-4">
|
||||
<h4 id="org8f9d5f3"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf407213" class="outline-4">
|
||||
<h4 id="orgf407213"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2363bb9" class="outline-4">
|
||||
<h4 id="org2363bb9"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org8acbd7b" class="outline-4">
|
||||
<h4 id="org8acbd7b"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgfa9b90c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87ecce4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5523,8 +5523,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged8f5aa" class="outline-4">
|
||||
<h4 id="orged8f5aa"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org568eb04" class="outline-4">
|
||||
<h4 id="org568eb04"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -5539,8 +5539,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9f515f" class="outline-4">
|
||||
<h4 id="orga9f515f"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgafd2fff" class="outline-4">
|
||||
<h4 id="orgafd2fff"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5623,8 +5623,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48c0d88" class="outline-5">
|
||||
<h5 id="org48c0d88"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgca19498" class="outline-5">
|
||||
<h5 id="orgca19498"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -5637,8 +5637,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9edbee" class="outline-4">
|
||||
<h4 id="orgc9edbee"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb5382bf" class="outline-4">
|
||||
<h4 id="orgb5382bf"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -5684,11 +5684,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabc5b16" class="outline-4">
|
||||
<h4 id="orgabc5b16"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div id="outline-container-org6b67b56" class="outline-4">
|
||||
<h4 id="org6b67b56"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orge710953"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org893c254"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -6096,14 +6096,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2ca713" class="outline-4">
|
||||
<h4 id="orgc2ca713"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgfc309d8" class="outline-4">
|
||||
<h4 id="orgfc309d8"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50c6a48" class="outline-4">
|
||||
<h4 id="org50c6a48"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org97eca83" class="outline-4">
|
||||
<h4 id="org97eca83"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -6111,8 +6111,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d4e7ac" class="outline-4">
|
||||
<h4 id="org1d4e7ac"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div id="outline-container-orga6d2fc0" class="outline-4">
|
||||
<h4 id="orga6d2fc0"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -6150,8 +6150,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgbaac036" class="outline-2">
|
||||
<h2 id="orgbaac036"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div id="outline-container-orgcdf2996" class="outline-2">
|
||||
<h2 id="orgcdf2996"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -6165,7 +6165,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -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="#org268288f">1. CHBrClF</a>
|
||||
<li><a href="#orge43d4a9">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgb95b568">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org61bccbc">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org13824a0">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org6e35b46">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orge1aad33">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgca377bd">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org04823cf">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org97e92ec">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org283ddfc">2. N2</a>
|
||||
<li><a href="#orgad40e1a">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org892658f">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4bb8f17">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7090253">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org068aaa9">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc912079">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgff60fd9">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org268288f" class="outline-2">
|
||||
<h2 id="org268288f"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orge43d4a9" class="outline-2">
|
||||
<h2 id="orge43d4a9"><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-orgb95b568" class="outline-3">
|
||||
<h3 id="orgb95b568"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge1aad33" class="outline-3">
|
||||
<h3 id="orge1aad33"><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-org61bccbc" class="outline-3">
|
||||
<h3 id="org61bccbc"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgca377bd" class="outline-3">
|
||||
<h3 id="orgca377bd"><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-org13824a0" class="outline-3">
|
||||
<h3 id="org13824a0"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org04823cf" class="outline-3">
|
||||
<h3 id="org04823cf"><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-org6e35b46" class="outline-3">
|
||||
<h3 id="org6e35b46"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org97e92ec" class="outline-3">
|
||||
<h3 id="org97e92ec"><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-org283ddfc" class="outline-2">
|
||||
<h2 id="org283ddfc"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgad40e1a" class="outline-2">
|
||||
<h2 id="orgad40e1a"><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-org892658f" class="outline-3">
|
||||
<h3 id="org892658f"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org068aaa9" class="outline-3">
|
||||
<h3 id="org068aaa9"><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-org4bb8f17" class="outline-3">
|
||||
<h3 id="org4bb8f17"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgc912079" class="outline-3">
|
||||
<h3 id="orgc912079"><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-org7090253" class="outline-3">
|
||||
<h3 id="org7090253"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgff60fd9" class="outline-3">
|
||||
<h3 id="orgff60fd9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org43f99e2">1. Local functions</a>
|
||||
<li><a href="#orge34bb34">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9463b7b">1.1. Open file</a></li>
|
||||
<li><a href="#orgfc8102b">1.2. Electron</a></li>
|
||||
<li><a href="#orgc62b228">1.3. Nucleus</a>
|
||||
<li><a href="#orgb8b1f80">1.1. Open file</a></li>
|
||||
<li><a href="#orgb46d77b">1.2. Electron</a></li>
|
||||
<li><a href="#orgc862ff6">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org4a2cee0">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgf380d6d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orga8660f0">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org4b4e16c">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1491419">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgba389e9">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga81a05a">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgfe92ccb">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org515744c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org36864fd">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org3c39e48">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga0bd427">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org44a26b3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgffdafbb">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org0f7bcae">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgcc23bf1">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgb95cab7">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge090a02">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgc4c976c">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org741b269">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org01cf31a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgdfc87b2">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org148a52e">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org391d37e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgd18a75f">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgbf93a38">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org5a4ee71">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgacd630f">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org6436460">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgcc97135">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org228f23e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org78470f6">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgc3f2573">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org3e699c2">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0ddbb4f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orge43fe5c">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org347923b">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgfc0e52f">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org8f176ea">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf4bc5d4">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org4144047">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org2844820">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1dca800">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org99b71b2">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf30b913">2. Read everything</a></li>
|
||||
<li><a href="#orgcf57867">3. Test</a>
|
||||
<li><a href="#org80b8658">2. Read everything</a></li>
|
||||
<li><a href="#org7fe6577">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgd3da401">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org45d8143">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org691d5ae">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga15301c">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgff6fcdb">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org52e9e21">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgdba08f0">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgfbe2816">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-org43f99e2" class="outline-2">
|
||||
<h2 id="org43f99e2"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orge34bb34" class="outline-2">
|
||||
<h2 id="orge34bb34"><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-org9463b7b" class="outline-3">
|
||||
<h3 id="org9463b7b"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgb8b1f80" class="outline-3">
|
||||
<h3 id="orgb8b1f80"><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-orgfc8102b" class="outline-3">
|
||||
<h3 id="orgfc8102b"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgb46d77b" class="outline-3">
|
||||
<h3 id="orgb46d77b"><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-orgc62b228" class="outline-3">
|
||||
<h3 id="orgc62b228"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgc862ff6" class="outline-3">
|
||||
<h3 id="orgc862ff6"><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-org4a2cee0" class="outline-4">
|
||||
<h4 id="org4a2cee0"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org4b4e16c" class="outline-4">
|
||||
<h4 id="org4b4e16c"><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-orgf380d6d" class="outline-4">
|
||||
<h4 id="orgf380d6d"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org1491419" class="outline-4">
|
||||
<h4 id="org1491419"><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-orga8660f0" class="outline-4">
|
||||
<h4 id="orga8660f0"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgba389e9" class="outline-4">
|
||||
<h4 id="orgba389e9"><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-orga81a05a" class="outline-3">
|
||||
<h3 id="orga81a05a"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgfe92ccb" class="outline-3">
|
||||
<h3 id="orgfe92ccb"><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-org515744c" class="outline-4">
|
||||
<h4 id="org515744c"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org148a52e" class="outline-4">
|
||||
<h4 id="org148a52e"><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-org36864fd" class="outline-4">
|
||||
<h4 id="org36864fd"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org391d37e" class="outline-4">
|
||||
<h4 id="org391d37e"><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-org3c39e48" class="outline-4">
|
||||
<h4 id="org3c39e48"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgd18a75f" class="outline-4">
|
||||
<h4 id="orgd18a75f"><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-orga0bd427" class="outline-4">
|
||||
<h4 id="orga0bd427"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgbf93a38" class="outline-4">
|
||||
<h4 id="orgbf93a38"><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-org44a26b3" class="outline-4">
|
||||
<h4 id="org44a26b3"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org5a4ee71" class="outline-4">
|
||||
<h4 id="org5a4ee71"><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-orgffdafbb" class="outline-4">
|
||||
<h4 id="orgffdafbb"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgacd630f" class="outline-4">
|
||||
<h4 id="orgacd630f"><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-org0f7bcae" class="outline-4">
|
||||
<h4 id="org0f7bcae"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org6436460" class="outline-4">
|
||||
<h4 id="org6436460"><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-orgcc23bf1" class="outline-4">
|
||||
<h4 id="orgcc23bf1"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgcc97135" class="outline-4">
|
||||
<h4 id="orgcc97135"><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-orgb95cab7" class="outline-4">
|
||||
<h4 id="orgb95cab7"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org228f23e" class="outline-4">
|
||||
<h4 id="org228f23e"><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-orge090a02" class="outline-4">
|
||||
<h4 id="orge090a02"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org78470f6" class="outline-4">
|
||||
<h4 id="org78470f6"><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-orgc4c976c" class="outline-4">
|
||||
<h4 id="orgc4c976c"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgc3f2573" class="outline-4">
|
||||
<h4 id="orgc3f2573"><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-org741b269" class="outline-4">
|
||||
<h4 id="org741b269"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org3e699c2" class="outline-4">
|
||||
<h4 id="org3e699c2"><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-org01cf31a" class="outline-4">
|
||||
<h4 id="org01cf31a"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org0ddbb4f" class="outline-4">
|
||||
<h4 id="org0ddbb4f"><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-orgdfc87b2" class="outline-4">
|
||||
<h4 id="orgdfc87b2"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orge43fe5c" class="outline-4">
|
||||
<h4 id="orge43fe5c"><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-org347923b" class="outline-3">
|
||||
<h3 id="org347923b"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgfc0e52f" class="outline-3">
|
||||
<h3 id="orgfc0e52f"><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-org8f176ea" class="outline-4">
|
||||
<h4 id="org8f176ea"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org4144047" class="outline-4">
|
||||
<h4 id="org4144047"><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-orgf4bc5d4" class="outline-4">
|
||||
<h4 id="orgf4bc5d4"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org2844820" class="outline-4">
|
||||
<h4 id="org2844820"><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-org1dca800" class="outline-3">
|
||||
<h3 id="org1dca800"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org99b71b2" class="outline-3">
|
||||
<h3 id="org99b71b2"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf30b913" class="outline-2">
|
||||
<h2 id="orgf30b913"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org80b8658" class="outline-2">
|
||||
<h2 id="org80b8658"><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-orgcf57867" class="outline-2">
|
||||
<h2 id="orgcf57867"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org7fe6577" class="outline-2">
|
||||
<h2 id="org7fe6577"><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-orgd3da401" class="outline-4">
|
||||
<h4 id="orgd3da401"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgff6fcdb" class="outline-4">
|
||||
<h4 id="orgff6fcdb"><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-org45d8143" class="outline-4">
|
||||
<h4 id="org45d8143"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org52e9e21" class="outline-4">
|
||||
<h4 id="org52e9e21"><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-org691d5ae" class="outline-4">
|
||||
<h4 id="org691d5ae"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgdba08f0" class="outline-4">
|
||||
<h4 id="orgdba08f0"><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-orga15301c" class="outline-4">
|
||||
<h4 id="orga15301c"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgfbe2816" class="outline-4">
|
||||
<h4 id="orgfbe2816"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-03-31 Fri 17:22 -->
|
||||
<!-- 2023-03-31 Fri 17:59 -->
|
||||
<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="#org8206b41">1. Verificarlo probes</a>
|
||||
<li><a href="#org20bef21">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org3ee9b5f">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6d8dbad">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org60cce71">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org1b7b359">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc802e1b">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgbaeecb5">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6cebf9f">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0727dc5">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgaaf741d">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org02c3829">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="#org967bd4d">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org2cc5b30">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8206b41" class="outline-2">
|
||||
<h2 id="org8206b41"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org20bef21" class="outline-2">
|
||||
<h2 id="org20bef21"><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-org3ee9b5f" class="outline-3">
|
||||
<h3 id="org3ee9b5f"><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-orgbaeecb5" class="outline-3">
|
||||
<h3 id="orgbaeecb5"><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-org6d8dbad" class="outline-3">
|
||||
<h3 id="org6d8dbad"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org6cebf9f" class="outline-3">
|
||||
<h3 id="org6cebf9f"><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-org60cce71" class="outline-3">
|
||||
<h3 id="org60cce71"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org0727dc5" class="outline-3">
|
||||
<h3 id="org0727dc5"><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-org1b7b359" class="outline-3">
|
||||
<h3 id="org1b7b359"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgaaf741d" class="outline-3">
|
||||
<h3 id="orgaaf741d"><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-orgc802e1b" class="outline-3">
|
||||
<h3 id="orgc802e1b"><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-org02c3829" class="outline-3">
|
||||
<h3 id="org02c3829"><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-org967bd4d" class="outline-2">
|
||||
<h2 id="org967bd4d"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org2cc5b30" class="outline-2">
|
||||
<h2 id="org2cc5b30"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:22</p>
|
||||
<p class="date">Created: 2023-03-31 Fri 17:59</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