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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-05-26 Fri 07:53 -->
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<!-- 2023-06-14 Wed 07:13 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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||||
@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
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||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-05-26 Fri 07:53 -->
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<!-- 2023-06-14 Wed 07:13 -->
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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>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#orgbc1dac9">1. Installing QMCkl</a>
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||||
<li><a href="#org44e0619">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgec44985">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orge113b7d">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgc3aa70c">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org0c38dfd">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="#org6fe52fa">2. Using QMCkl</a></li>
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||||
<li><a href="#org7e96219">3. Developing in QMCkl</a>
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||||
<li><a href="#org970afe2">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgeb3adbb">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org71e7ca1">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgabc9b39">3.2. Source code editing</a></li>
|
||||
<li><a href="#org11368ee">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org7ca4cee">3.4. Coding rules</a></li>
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||||
<li><a href="#orgd543ac8">3.5. Design of the library</a></li>
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||||
<li><a href="#org4a5318e">3.6. Naming conventions</a></li>
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||||
<li><a href="#org9046267">3.7. Application programming interface</a></li>
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||||
<li><a href="#orgea34111">3.8. Global state</a></li>
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||||
<li><a href="#org39b4afa">3.9. Headers</a></li>
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||||
<li><a href="#orgaf8c522">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org058aba4">3.11. High-level functions</a></li>
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||||
<li><a href="#orgc4608d2">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org2938e95">3.13. Algorithms</a></li>
|
||||
<li><a href="#org41c6205">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgb2f046d">3.2. Source code editing</a></li>
|
||||
<li><a href="#org3c29508">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0259c85">3.4. Coding rules</a></li>
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||||
<li><a href="#orgab34c33">3.5. Design of the library</a></li>
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||||
<li><a href="#org86d6660">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgeb84ef8">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orge8d30cc">3.8. Global state</a></li>
|
||||
<li><a href="#orgb3d52f1">3.9. Headers</a></li>
|
||||
<li><a href="#org34d9b9a">3.10. Low-level functions</a></li>
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||||
<li><a href="#org8b00367">3.11. High-level functions</a></li>
|
||||
<li><a href="#org1387eca">3.12. Numerical precision</a></li>
|
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<li><a href="#org7dbae46">3.13. Algorithms</a></li>
|
||||
</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-orgbc1dac9" class="outline-2">
|
||||
<h2 id="orgbc1dac9"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org44e0619" class="outline-2">
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||||
<h2 id="org44e0619"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
|
||||
</div>
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||||
|
||||
<div id="outline-container-orgec44985" class="outline-3">
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||||
<h3 id="orgec44985"><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-orgc3aa70c" class="outline-3">
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||||
<h3 id="orgc3aa70c"><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-orge113b7d" class="outline-3">
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||||
<h3 id="orge113b7d"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org0c38dfd" class="outline-3">
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||||
<h3 id="org0c38dfd"><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-org6fe52fa" class="outline-2">
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<h2 id="org6fe52fa"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org970afe2" class="outline-2">
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<h2 id="org970afe2"><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-org7e96219" class="outline-2">
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<h2 id="org7e96219"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgeb3adbb" class="outline-2">
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||||
<h2 id="orgeb3adbb"><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-org71e7ca1" class="outline-3">
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<h3 id="org71e7ca1"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org41c6205" class="outline-3">
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||||
<h3 id="org41c6205"><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-orgabc9b39" class="outline-3">
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<h3 id="orgabc9b39"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgb2f046d" class="outline-3">
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||||
<h3 id="orgb2f046d"><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-org11368ee" class="outline-3">
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||||
<h3 id="org11368ee"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org3c29508" class="outline-3">
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<h3 id="org3c29508"><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-org7ca4cee" class="outline-3">
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||||
<h3 id="org7ca4cee"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org0259c85" class="outline-3">
|
||||
<h3 id="org0259c85"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgd543ac8" class="outline-3">
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||||
<h3 id="orgd543ac8"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgab34c33" class="outline-3">
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||||
<h3 id="orgab34c33"><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-org4a5318e" class="outline-3">
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||||
<h3 id="org4a5318e"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org86d6660" class="outline-3">
|
||||
<h3 id="org86d6660"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org9046267" class="outline-3">
|
||||
<h3 id="org9046267"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgeb84ef8" class="outline-3">
|
||||
<h3 id="orgeb84ef8"><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>
|
||||
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-orgea34111" class="outline-3">
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||||
<h3 id="orgea34111"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orge8d30cc" class="outline-3">
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||||
<h3 id="orge8d30cc"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org0529d26">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org7df9c1b">=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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||||
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||||
<div id="outline-container-org39b4afa" class="outline-3">
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||||
<h3 id="org39b4afa"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgb3d52f1" class="outline-3">
|
||||
<h3 id="orgb3d52f1"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf8c522" class="outline-3">
|
||||
<h3 id="orgaf8c522"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org34d9b9a" class="outline-3">
|
||||
<h3 id="org34d9b9a"><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="#org0529d26"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org7df9c1b"><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-org058aba4" class="outline-3">
|
||||
<h3 id="org058aba4"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org8b00367" class="outline-3">
|
||||
<h3 id="org8b00367"><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-orgc4608d2" class="outline-3">
|
||||
<h3 id="orgc4608d2"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org1387eca" class="outline-3">
|
||||
<h3 id="org1387eca"><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="#org0529d26"><code>context</code></a> variable.
|
||||
specified in the <a href="#org7df9c1b"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2938e95" class="outline-3">
|
||||
<h3 id="org2938e95"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org7dbae46" class="outline-3">
|
||||
<h3 id="org7dbae46"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#org931d969">1. Introduction</a></li>
|
||||
<li><a href="#orga1f7132">2. Context</a>
|
||||
<li><a href="#orgfd2d5e0">1. Introduction</a></li>
|
||||
<li><a href="#org33f375d">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1446a45">2.1. Constant data</a>
|
||||
<li><a href="#org573705a">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org2bb4bd9">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org8612908">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0c47ae0">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgbe6973c">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org8aead06">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org22c5acd">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org494d8e4">2.1.2. Access functions</a>
|
||||
<li><a href="#org6f3aed1">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2e19163">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga4b857f">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org95d9425">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org511ab66">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1de570a">2.2. Computed data</a>
|
||||
<li><a href="#org7bc317d">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org591a9c2">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgf0e34dc">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgae8fcfb">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orge54599c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb75e3c9">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org435a6a6">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0971eb1">3. Radial part</a>
|
||||
<li><a href="#org954e4d5">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org9c76f8e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1f148b6">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org1516212">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgf82a0c0">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd44b69c">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgbe346fc">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56ef0f3">4. Polynomial part</a>
|
||||
<li><a href="#org3eb8c90">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgb30c43f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org2f4bc58">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orga1f50e5">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org7ea13a4">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6039a48">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org1f71125">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org07e986c">5.1. Values only</a>
|
||||
<li><a href="#org8d6f827">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org00a878c">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3567967">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgdfe5b7f">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org6f5790b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga11363e">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org3018f37">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce4599e">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orga8300da">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org11f5c1f">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgdaccd68">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgd8673a9">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgf4380c0">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org495fc4b">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgc0d8c2f">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-org931d969" class="outline-2">
|
||||
<h2 id="org931d969"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgfd2d5e0" class="outline-2">
|
||||
<h2 id="orgfd2d5e0"><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-orga1f7132" class="outline-2">
|
||||
<h2 id="orga1f7132"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org33f375d" class="outline-2">
|
||||
<h2 id="org33f375d"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1446a45" class="outline-3">
|
||||
<h3 id="org1446a45"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org573705a" class="outline-3">
|
||||
<h3 id="org573705a"><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="orgf57e6d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3293fbb" 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="org7b8e88c"><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="org6b451ce"><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="orgf55be79"><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="org9b51c76"><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-org2bb4bd9" class="outline-4">
|
||||
<h4 id="org2bb4bd9"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org8612908" class="outline-4">
|
||||
<h4 id="org8612908"><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="#orga1f7132">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org33f375d">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c47ae0" class="outline-5">
|
||||
<h5 id="org0c47ae0"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org8aead06" class="outline-5">
|
||||
<h5 id="org8aead06"><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-orgbe6973c" class="outline-5">
|
||||
<h5 id="orgbe6973c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org22c5acd" class="outline-5">
|
||||
<h5 id="org22c5acd"><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-org494d8e4" class="outline-4">
|
||||
<h4 id="org494d8e4"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org6f3aed1" class="outline-4">
|
||||
<h4 id="org6f3aed1"><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="#orga1f7132">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org33f375d">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e19163" class="outline-5">
|
||||
<h5 id="org2e19163"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org95d9425" class="outline-5">
|
||||
<h5 id="org95d9425"><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-orga4b857f" class="outline-5">
|
||||
<h5 id="orga4b857f"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org511ab66" class="outline-5">
|
||||
<h5 id="org511ab66"><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-org1de570a" class="outline-3">
|
||||
<h3 id="org1de570a"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org7bc317d" class="outline-3">
|
||||
<h3 id="org7bc317d"><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-org591a9c2" class="outline-4">
|
||||
<h4 id="org591a9c2"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orge54599c" class="outline-4">
|
||||
<h4 id="orge54599c"><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-orgf0e34dc" class="outline-4">
|
||||
<h4 id="orgf0e34dc"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgb75e3c9" class="outline-4">
|
||||
<h4 id="orgb75e3c9"><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-orgae8fcfb" class="outline-4">
|
||||
<h4 id="orgae8fcfb"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org435a6a6" class="outline-4">
|
||||
<h4 id="org435a6a6"><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="#org1f148b6">3.2</a>.
|
||||
See section <a href="#orgd44b69c">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org1f148b6">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org1516212">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgbe346fc">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org1516212">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="#org6039a48">5</a>.
|
||||
See section <a href="#org1f71125">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="#org6039a48">5</a>.
|
||||
the current coordinates. See section <a href="#org1f71125">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0971eb1" class="outline-2">
|
||||
<h2 id="org0971eb1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org954e4d5" class="outline-2">
|
||||
<h2 id="org954e4d5"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9c76f8e" class="outline-3">
|
||||
<h3 id="org9c76f8e"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgf82a0c0" class="outline-3">
|
||||
<h3 id="orgf82a0c0"><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-org1f148b6" class="outline-3">
|
||||
<h3 id="org1f148b6"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgd44b69c" class="outline-3">
|
||||
<h3 id="orgd44b69c"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgbe5679e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc744ef1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1516212" class="outline-3">
|
||||
<h3 id="org1516212"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgbe346fc" class="outline-3">
|
||||
<h3 id="orgbe346fc"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org9053236" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5358bd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56ef0f3" class="outline-2">
|
||||
<h2 id="org56ef0f3"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org3eb8c90" class="outline-2">
|
||||
<h2 id="org3eb8c90"><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-orgb30c43f" class="outline-3">
|
||||
<h3 id="orgb30c43f"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orga1f50e5" class="outline-3">
|
||||
<h3 id="orga1f50e5"><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="orgb354da8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9017217" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f4bc58" class="outline-3">
|
||||
<h3 id="org2f4bc58"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org7ea13a4" class="outline-3">
|
||||
<h3 id="org7ea13a4"><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="org7c110be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org08c7884" 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-org6039a48" class="outline-2">
|
||||
<h2 id="org6039a48"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org1f71125" class="outline-2">
|
||||
<h2 id="org1f71125"><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-org07e986c" class="outline-3">
|
||||
<h3 id="org07e986c"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org8d6f827" class="outline-3">
|
||||
<h3 id="org8d6f827"><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-org00a878c" class="outline-4">
|
||||
<h4 id="org00a878c"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org6f5790b" class="outline-4">
|
||||
<h4 id="org6f5790b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org9fe96ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org32ae185" 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-org3567967" class="outline-4">
|
||||
<h4 id="org3567967"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga11363e" class="outline-4">
|
||||
<h4 id="orga11363e"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orga4fc332" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf0cdadc" 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-orgdfe5b7f" class="outline-4">
|
||||
<h4 id="orgdfe5b7f"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3018f37" class="outline-4">
|
||||
<h4 id="org3018f37"><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-orgce4599e" class="outline-3">
|
||||
<h3 id="orgce4599e"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orga8300da" class="outline-3">
|
||||
<h3 id="orga8300da"><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-org11f5c1f" class="outline-4">
|
||||
<h4 id="org11f5c1f"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgf4380c0" class="outline-4">
|
||||
<h4 id="orgf4380c0"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org9d83be2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc90a74" 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-orgdaccd68" class="outline-4">
|
||||
<h4 id="orgdaccd68"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org495fc4b" class="outline-4">
|
||||
<h4 id="org495fc4b"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org72dbb51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c8cda0" 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-orgd8673a9" class="outline-4">
|
||||
<h4 id="orgd8673a9"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgc0d8c2f" class="outline-4">
|
||||
<h4 id="orgc0d8c2f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4161,7 +4161,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
195
qmckl_blas.html
195
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org379b9c9">-</a></li>
|
||||
<li><a href="#org8ff9cc0">1. Data types</a>
|
||||
<li><a href="#orgd741c8c">-</a></li>
|
||||
<li><a href="#org00aa6c0">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org9462cf3">1.1. Vector</a></li>
|
||||
<li><a href="#org7f0c05d">1.2. Matrix</a></li>
|
||||
<li><a href="#org424566f">1.3. Tensor</a></li>
|
||||
<li><a href="#org0272b81">1.4. Reshaping</a>
|
||||
<li><a href="#org2a6bb11">1.1. Vector</a></li>
|
||||
<li><a href="#org11ebdd7">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd2a9323">1.3. Tensor</a></li>
|
||||
<li><a href="#orge0e5e01">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org510b242">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org092dd02">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org9693b3a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orge537364">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org70d1fc7">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9b9a38d">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org8968041">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0b7de9e">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgd570182">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5582d9f">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org34c69ee">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org05e0de4">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org047011f">1.5. Access macros</a></li>
|
||||
<li><a href="#org61fc5b2">1.6. Set all elements</a>
|
||||
<li><a href="#orge9ef0d4">1.5. Access macros</a></li>
|
||||
<li><a href="#orgf809381">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdf5910">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgb79188c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgd949313">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org5ab2321">1.6.1. Vector</a></li>
|
||||
<li><a href="#org9342529">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org8e14daf">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec8fa59">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org42317b9">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org6575e60">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org560a424">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43a632d">2. Matrix operations</a>
|
||||
<li><a href="#org9118734">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgd57fd66">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgc06b268">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org520cbd9">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgbed8be6">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc97d43c">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org8d39ac9">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org9813307">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org2f1618f">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgd5daf75">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org37e4497">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga1b9fdb">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgdcb3c50">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b3f5ea">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org12f655f">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8334d98">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org379b9c9" class="outline-2">
|
||||
<h2 id="org379b9c9">-</h2>
|
||||
<div class="outline-text-2" id="text-org379b9c9">
|
||||
<div id="outline-container-orgd741c8c" class="outline-2">
|
||||
<h2 id="orgd741c8c">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd741c8c">
|
||||
<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 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ff9cc0" class="outline-2">
|
||||
<h2 id="org8ff9cc0"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org00aa6c0" class="outline-2">
|
||||
<h2 id="org00aa6c0"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org9462cf3" class="outline-3">
|
||||
<h3 id="org9462cf3"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org2a6bb11" class="outline-3">
|
||||
<h3 id="org2a6bb11"><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 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f0c05d" class="outline-3">
|
||||
<h3 id="org7f0c05d"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org11ebdd7" class="outline-3">
|
||||
<h3 id="org11ebdd7"><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 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org424566f" class="outline-3">
|
||||
<h3 id="org424566f"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgd2a9323" class="outline-3">
|
||||
<h3 id="orgd2a9323"><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 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0272b81" class="outline-3">
|
||||
<h3 id="org0272b81"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orge0e5e01" class="outline-3">
|
||||
<h3 id="orge0e5e01"><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-org510b242" class="outline-4">
|
||||
<h4 id="org510b242"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org8968041" class="outline-4">
|
||||
<h4 id="org8968041"><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 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org092dd02" class="outline-4">
|
||||
<h4 id="org092dd02"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org0b7de9e" class="outline-4">
|
||||
<h4 id="org0b7de9e"><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 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9693b3a" class="outline-4">
|
||||
<h4 id="org9693b3a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgd570182" class="outline-4">
|
||||
<h4 id="orgd570182"><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 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge537364" class="outline-4">
|
||||
<h4 id="orge537364"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org5582d9f" class="outline-4">
|
||||
<h4 id="org5582d9f"><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 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70d1fc7" class="outline-4">
|
||||
<h4 id="org70d1fc7"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org34c69ee" class="outline-4">
|
||||
<h4 id="org34c69ee"><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 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b9a38d" class="outline-4">
|
||||
<h4 id="org9b9a38d"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org05e0de4" class="outline-4">
|
||||
<h4 id="org05e0de4"><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 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org047011f" class="outline-3">
|
||||
<h3 id="org047011f"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orge9ef0d4" class="outline-3">
|
||||
<h3 id="orge9ef0d4"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -729,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61fc5b2" class="outline-3">
|
||||
<h3 id="org61fc5b2"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgf809381" class="outline-3">
|
||||
<h3 id="orgf809381"><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-orgcdf5910" class="outline-4">
|
||||
<h4 id="orgcdf5910"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org5ab2321" class="outline-4">
|
||||
<h4 id="org5ab2321"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -744,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb79188c" class="outline-4">
|
||||
<h4 id="orgb79188c"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org9342529" class="outline-4">
|
||||
<h4 id="org9342529"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -755,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd949313" class="outline-4">
|
||||
<h4 id="orgd949313"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org8e14daf" class="outline-4">
|
||||
<h4 id="org8e14daf"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -767,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec8fa59" class="outline-3">
|
||||
<h3 id="orgec8fa59"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org6575e60" class="outline-3">
|
||||
<h3 id="org6575e60"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -850,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42317b9" class="outline-3">
|
||||
<h3 id="org42317b9"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org560a424" class="outline-3">
|
||||
<h3 id="org560a424"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -875,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43a632d" class="outline-2">
|
||||
<h2 id="org43a632d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org9118734" class="outline-2">
|
||||
<h2 id="org9118734"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd57fd66" class="outline-3">
|
||||
<h3 id="orgd57fd66"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org8d39ac9" class="outline-3">
|
||||
<h3 id="org8d39ac9"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -892,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org7d5711f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07cdd06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1051,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc06b268" class="outline-3">
|
||||
<h3 id="orgc06b268"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org9813307" class="outline-3">
|
||||
<h3 id="org9813307"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1061,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="orgeeb42d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga56d536" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1247,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org520cbd9" class="outline-3">
|
||||
<h3 id="org520cbd9"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org2f1618f" class="outline-3">
|
||||
<h3 id="org2f1618f"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1260,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org93d4eac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6480c13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1354,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbed8be6" class="outline-3">
|
||||
<h3 id="orgbed8be6"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgd5daf75" class="outline-3">
|
||||
<h3 id="orgd5daf75"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1373,7 +1374,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="orgad8d671" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge319d63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1569,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc97d43c" class="outline-3">
|
||||
<h3 id="orgc97d43c"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org37e4497" class="outline-3">
|
||||
<h3 id="org37e4497"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1580,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org5640dbf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1739b0b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1702,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1b9fdb" class="outline-4">
|
||||
<h4 id="orga1b9fdb"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgdcb3c50" class="outline-4">
|
||||
<h4 id="orgdcb3c50"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b3f5ea" class="outline-3">
|
||||
<h3 id="org1b3f5ea"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org12f655f" class="outline-3">
|
||||
<h3 id="org12f655f"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1768,10 +1769,26 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8334d98" class="outline-2">
|
||||
<h2 id="org8334d98"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int</span> <span style="color: #0000ff;">mkl_serv_intel_cpu_true</span>() {
|
||||
<span style="color: #a020f0;">return</span> 1;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:14 -->
|
||||
<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="#orgf10e7cd">1. Context handling</a>
|
||||
<li><a href="#orge609384">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org437f26f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc9aede8">1.2. Creation</a></li>
|
||||
<li><a href="#org80f03c5">1.3. Locking</a></li>
|
||||
<li><a href="#orgc0dc1e0">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6f32dd5">1.5. Destroy</a></li>
|
||||
<li><a href="#orgcdec4e8">1.1. Data structure</a></li>
|
||||
<li><a href="#org9933c1f">1.2. Creation</a></li>
|
||||
<li><a href="#org416cb75">1.3. Locking</a></li>
|
||||
<li><a href="#orgd26cd51">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgabe4a6f">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf10e7cd" class="outline-2">
|
||||
<h2 id="orgf10e7cd"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orge609384" class="outline-2">
|
||||
<h2 id="orge609384"><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="orga868f24"><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="org2348cf6"><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-org437f26f" class="outline-3">
|
||||
<h3 id="org437f26f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcdec4e8" class="outline-3">
|
||||
<h3 id="orgcdec4e8"><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="#orgc9aede8"><code>qmckl_context_create</code></a> <a href="#org6f32dd5"><code>qmckl_context_destroy</code></a> and <a href="#orgc0dc1e0"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org9933c1f"><code>qmckl_context_create</code></a> <a href="#orgabe4a6f"><code>qmckl_context_destroy</code></a> and <a href="#orgd26cd51"><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-orgc9aede8" class="outline-3">
|
||||
<h3 id="orgc9aede8"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org9933c1f" class="outline-3">
|
||||
<h3 id="org9933c1f"><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-org80f03c5" class="outline-3">
|
||||
<h3 id="org80f03c5"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org416cb75" class="outline-3">
|
||||
<h3 id="org416cb75"><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-orgc0dc1e0" class="outline-3">
|
||||
<h3 id="orgc0dc1e0"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgd26cd51" class="outline-3">
|
||||
<h3 id="orgd26cd51"><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-org6f32dd5" class="outline-3">
|
||||
<h3 id="org6f32dd5"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgabe4a6f" class="outline-3">
|
||||
<h3 id="orgabe4a6f"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#orga620b7e">1. Context</a>
|
||||
<li><a href="#org94d3f63">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org88d2f69">1.1. Data structure</a></li>
|
||||
<li><a href="#org0590970">1.2. Access functions</a></li>
|
||||
<li><a href="#org69fcb0f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb0987e3">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf2a998b">1.5. Test</a></li>
|
||||
<li><a href="#orgbc925c2">1.1. Data structure</a></li>
|
||||
<li><a href="#org14159b4">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbd50839">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1381d68">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgafb272e">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf52480c">2. Computation</a>
|
||||
<li><a href="#org09a7905">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org75b8539">2.1. Determinant matrix</a>
|
||||
<li><a href="#org9536934">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org24b05c7">2.1.1. Get</a></li>
|
||||
<li><a href="#org6d0dfff">2.1.2. Provide</a></li>
|
||||
<li><a href="#org644f0b8">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org3fffb44">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org3a98a3c">2.1.5. Test</a></li>
|
||||
<li><a href="#orgd26ba63">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb5afcc0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2f57b9b">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org7afbafa">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org6873260">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org523d18e">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgf1a2ddf">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga249226">2.2.1. Get</a></li>
|
||||
<li><a href="#org6448b58">2.2.2. Provide</a></li>
|
||||
<li><a href="#org16f1195">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org5bfff5d">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org5ef312c">2.2.1. Get</a></li>
|
||||
<li><a href="#orge76c417">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc5f0846">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge1ddb8b">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-orga620b7e" class="outline-2">
|
||||
<h2 id="orga620b7e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org94d3f63" class="outline-2">
|
||||
<h2 id="org94d3f63"><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-org88d2f69" class="outline-3">
|
||||
<h3 id="org88d2f69"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbc925c2" class="outline-3">
|
||||
<h3 id="orgbc925c2"><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-org0590970" class="outline-3">
|
||||
<h3 id="org0590970"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org14159b4" class="outline-3">
|
||||
<h3 id="org14159b4"><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-org69fcb0f" class="outline-3">
|
||||
<h3 id="org69fcb0f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbd50839" class="outline-3">
|
||||
<h3 id="orgbd50839"><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-orgb0987e3" class="outline-3">
|
||||
<h3 id="orgb0987e3"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org1381d68" class="outline-3">
|
||||
<h3 id="org1381d68"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgf2a998b" class="outline-3">
|
||||
<h3 id="orgf2a998b"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgafb272e" class="outline-3">
|
||||
<h3 id="orgafb272e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf52480c" class="outline-2">
|
||||
<h2 id="orgf52480c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org09a7905" class="outline-2">
|
||||
<h2 id="org09a7905"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org75b8539" class="outline-3">
|
||||
<h3 id="org75b8539"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org9536934" class="outline-3">
|
||||
<h3 id="org9536934"><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-org24b05c7" class="outline-4">
|
||||
<h4 id="org24b05c7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd26ba63" class="outline-4">
|
||||
<h4 id="orgd26ba63"><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-org6d0dfff" class="outline-4">
|
||||
<h4 id="org6d0dfff"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb5afcc0" class="outline-4">
|
||||
<h4 id="orgb5afcc0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org644f0b8" class="outline-4">
|
||||
<h4 id="org644f0b8"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org2f57b9b" class="outline-4">
|
||||
<h4 id="org2f57b9b"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org579fb52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf134125" 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-org3fffb44" class="outline-4">
|
||||
<h4 id="org3fffb44"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org7afbafa" class="outline-4">
|
||||
<h4 id="org7afbafa"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org2f865b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1973c1" 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-org3a98a3c" class="outline-4">
|
||||
<h4 id="org3a98a3c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org6873260" class="outline-4">
|
||||
<h4 id="org6873260"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org523d18e" class="outline-3">
|
||||
<h3 id="org523d18e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgf1a2ddf" class="outline-3">
|
||||
<h3 id="orgf1a2ddf"><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-orga249226" class="outline-4">
|
||||
<h4 id="orga249226"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5ef312c" class="outline-4">
|
||||
<h4 id="org5ef312c"><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-org6448b58" class="outline-4">
|
||||
<h4 id="org6448b58"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orge76c417" class="outline-4">
|
||||
<h4 id="orge76c417"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16f1195" class="outline-4">
|
||||
<h4 id="org16f1195"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgc5f0846" class="outline-4">
|
||||
<h4 id="orgc5f0846"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd8bd1d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1128dfe" 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-org5bfff5d" class="outline-4">
|
||||
<h4 id="org5bfff5d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge1ddb8b" class="outline-4">
|
||||
<h4 id="orge1ddb8b"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org59a126c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2f7336" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#org3c29bd1">1. Squared distance</a>
|
||||
<li><a href="#orgb4aad1c">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf84a98c">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org687fe03">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org78182c7">1.1.1. Performance</a></li>
|
||||
<li><a href="#org371c4b7">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb0034d1">2. Distance</a>
|
||||
<li><a href="#org65bf378">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgde329a6">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgb493df7">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6a224b4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7f28516">2.1.2. C header</a></li>
|
||||
<li><a href="#org56fe6fa">2.1.3. Source</a></li>
|
||||
<li><a href="#org3b90d4f">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd3aea6f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org8048a5d">2.1.2. C header</a></li>
|
||||
<li><a href="#org8832514">2.1.3. Source</a></li>
|
||||
<li><a href="#org35c5a9d">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org71b8f86">3. Rescaled Distance</a>
|
||||
<li><a href="#org783c776">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org299f9d5">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org28bd189">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgddf7bae">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org5c7c85e">3.1.2. C header</a></li>
|
||||
<li><a href="#org6aaf1a4">3.1.3. Source</a></li>
|
||||
<li><a href="#org772bceb">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgef3400a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc511e40">3.1.2. C header</a></li>
|
||||
<li><a href="#orgea35a20">3.1.3. Source</a></li>
|
||||
<li><a href="#orga7bd31d">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06912da">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org2a04dd4">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org489e4e3">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org9b78d22">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c29bd1" class="outline-2">
|
||||
<h2 id="org3c29bd1"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgb4aad1c" class="outline-2">
|
||||
<h2 id="orgb4aad1c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf84a98c" class="outline-3">
|
||||
<h3 id="orgf84a98c"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org687fe03" class="outline-3">
|
||||
<h3 id="org687fe03"><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="org484568d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4dbae18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78182c7" class="outline-4">
|
||||
<h4 id="org78182c7"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org371c4b7" class="outline-4">
|
||||
<h4 id="org371c4b7"><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-orgb0034d1" class="outline-2">
|
||||
<h2 id="orgb0034d1"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org65bf378" class="outline-2">
|
||||
<h2 id="org65bf378"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgde329a6" class="outline-3">
|
||||
<h3 id="orgde329a6"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgb493df7" class="outline-3">
|
||||
<h3 id="orgb493df7"><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="orgc6d6c1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab170b4" 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-org6a224b4" class="outline-4">
|
||||
<h4 id="org6a224b4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd3aea6f" class="outline-4">
|
||||
<h4 id="orgd3aea6f"><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-org7f28516" class="outline-4">
|
||||
<h4 id="org7f28516"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8048a5d" class="outline-4">
|
||||
<h4 id="org8048a5d"><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-org56fe6fa" class="outline-4">
|
||||
<h4 id="org56fe6fa"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8832514" class="outline-4">
|
||||
<h4 id="org8832514"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b90d4f" class="outline-4">
|
||||
<h4 id="org3b90d4f"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org35c5a9d" class="outline-4">
|
||||
<h4 id="org35c5a9d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71b8f86" class="outline-2">
|
||||
<h2 id="org71b8f86"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org783c776" class="outline-2">
|
||||
<h2 id="org783c776"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org299f9d5" class="outline-3">
|
||||
<h3 id="org299f9d5"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org28bd189" class="outline-3">
|
||||
<h3 id="org28bd189"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1029,7 +1029,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org8651360" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4c6381" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddf7bae" class="outline-4">
|
||||
<h4 id="orgddf7bae"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgef3400a" class="outline-4">
|
||||
<h4 id="orgef3400a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c7c85e" class="outline-4">
|
||||
<h4 id="org5c7c85e"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc511e40" class="outline-4">
|
||||
<h4 id="orgc511e40"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6aaf1a4" class="outline-4">
|
||||
<h4 id="org6aaf1a4"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgea35a20" class="outline-4">
|
||||
<h4 id="orgea35a20"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org772bceb" class="outline-4">
|
||||
<h4 id="org772bceb"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga7bd31d" class="outline-4">
|
||||
<h4 id="orga7bd31d"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1339,12 +1339,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org06912da" class="outline-2">
|
||||
<h2 id="org06912da"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org2a04dd4" class="outline-2">
|
||||
<h2 id="org2a04dd4"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org489e4e3" class="outline-3">
|
||||
<h3 id="org489e4e3"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org9b78d22" class="outline-3">
|
||||
<h3 id="org9b78d22"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1399,7 +1399,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org01da9bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org875cabe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1715,7 +1715,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#org1c1aaf7">1. Context</a>
|
||||
<li><a href="#org633c3c2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgeac0c3e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd5439c7">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc6ee906">1.3. Access functions</a>
|
||||
<li><a href="#orgefd396b">1.1. Data structure</a></li>
|
||||
<li><a href="#org545f356">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd64272c">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga07361b">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org8f14d7d">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgd4f3a36">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgf6a49d8">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org47d1a2c">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org1da7ab6">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc119db9">1.4. Test</a></li>
|
||||
<li><a href="#org0cc1f56">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c30d54">2. Computation</a>
|
||||
<li><a href="#org5144cd1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8f47260">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org4d21db3">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfbf68b">2.1.1. Get</a></li>
|
||||
<li><a href="#org9787125">2.1.2. Compute</a></li>
|
||||
<li><a href="#org642d09e">2.1.3. Test</a></li>
|
||||
<li><a href="#org5a96cf6">2.1.1. Get</a></li>
|
||||
<li><a href="#org202e34a">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgafa9092">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca3160d">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org8fc8c6f">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org5a4c581">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb3b1288">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2956ea6">2.2.3. Test</a></li>
|
||||
<li><a href="#org7cc238e">2.2.1. Get</a></li>
|
||||
<li><a href="#org4a026a2">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd2d95a7">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ff94e4">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orga139e36">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7bf7afb">2.3.1. Get</a></li>
|
||||
<li><a href="#org9d311ce">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6417c67">2.3.3. Test</a></li>
|
||||
<li><a href="#org9419dea">2.3.1. Get</a></li>
|
||||
<li><a href="#org130ef74">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgfc9e691">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org71af5c9">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orga290264">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org03b670d">2.4.1. Get</a></li>
|
||||
<li><a href="#orga959865">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgfd72e12">2.4.3. Test</a></li>
|
||||
<li><a href="#orgb6b7431">2.4.1. Get</a></li>
|
||||
<li><a href="#org7a1f6cd">2.4.2. Compute</a></li>
|
||||
<li><a href="#org43f20fe">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org547386c">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgc6b6ce9">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c1aaf7" class="outline-2">
|
||||
<h2 id="org1c1aaf7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org633c3c2" class="outline-2">
|
||||
<h2 id="org633c3c2"><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-orgeac0c3e" class="outline-3">
|
||||
<h3 id="orgeac0c3e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgefd396b" class="outline-3">
|
||||
<h3 id="orgefd396b"><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-orgd5439c7" class="outline-3">
|
||||
<h3 id="orgd5439c7"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org545f356" class="outline-3">
|
||||
<h3 id="org545f356"><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-orgc6ee906" class="outline-3">
|
||||
<h3 id="orgc6ee906"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgd64272c" class="outline-3">
|
||||
<h3 id="orgd64272c"><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-orga07361b" class="outline-4">
|
||||
<h4 id="orga07361b"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgf6a49d8" class="outline-4">
|
||||
<h4 id="orgf6a49d8"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f14d7d" class="outline-4">
|
||||
<h4 id="org8f14d7d"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org47d1a2c" class="outline-4">
|
||||
<h4 id="org47d1a2c"><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-orgd4f3a36" class="outline-4">
|
||||
<h4 id="orgd4f3a36"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org1da7ab6" class="outline-4">
|
||||
<h4 id="org1da7ab6"><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-orgc119db9" class="outline-3">
|
||||
<h3 id="orgc119db9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org0cc1f56" class="outline-3">
|
||||
<h3 id="org0cc1f56"><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-org8c30d54" class="outline-2">
|
||||
<h2 id="org8c30d54"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5144cd1" class="outline-2">
|
||||
<h2 id="org5144cd1"><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-org8f47260" class="outline-3">
|
||||
<h3 id="org8f47260"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org4d21db3" class="outline-3">
|
||||
<h3 id="org4d21db3"><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-orgcfbf68b" class="outline-4">
|
||||
<h4 id="orgcfbf68b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5a96cf6" class="outline-4">
|
||||
<h4 id="org5a96cf6"><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-org9787125" class="outline-4">
|
||||
<h4 id="org9787125"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org202e34a" class="outline-4">
|
||||
<h4 id="org202e34a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org794ece8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d09c64" 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-org642d09e" class="outline-4">
|
||||
<h4 id="org642d09e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgafa9092" class="outline-4">
|
||||
<h4 id="orgafa9092"><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-orgca3160d" class="outline-3">
|
||||
<h3 id="orgca3160d"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org8fc8c6f" class="outline-3">
|
||||
<h3 id="org8fc8c6f"><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-org5a4c581" class="outline-4">
|
||||
<h4 id="org5a4c581"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7cc238e" class="outline-4">
|
||||
<h4 id="org7cc238e"><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-orgb3b1288" class="outline-4">
|
||||
<h4 id="orgb3b1288"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4a026a2" class="outline-4">
|
||||
<h4 id="org4a026a2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb11e9da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcdadfdd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2956ea6" class="outline-4">
|
||||
<h4 id="org2956ea6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgd2d95a7" class="outline-4">
|
||||
<h4 id="orgd2d95a7"><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-org2ff94e4" class="outline-3">
|
||||
<h3 id="org2ff94e4"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orga139e36" class="outline-3">
|
||||
<h3 id="orga139e36"><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-org7bf7afb" class="outline-4">
|
||||
<h4 id="org7bf7afb"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9419dea" class="outline-4">
|
||||
<h4 id="org9419dea"><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-org9d311ce" class="outline-4">
|
||||
<h4 id="org9d311ce"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org130ef74" class="outline-4">
|
||||
<h4 id="org130ef74"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgd879e9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f0eeaa" 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-org6417c67" class="outline-4">
|
||||
<h4 id="org6417c67"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgfc9e691" class="outline-4">
|
||||
<h4 id="orgfc9e691"><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-org71af5c9" class="outline-3">
|
||||
<h3 id="org71af5c9"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orga290264" class="outline-3">
|
||||
<h3 id="orga290264"><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-org03b670d" class="outline-4">
|
||||
<h4 id="org03b670d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb6b7431" class="outline-4">
|
||||
<h4 id="orgb6b7431"><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-orga959865" class="outline-4">
|
||||
<h4 id="orga959865"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org7a1f6cd" class="outline-4">
|
||||
<h4 id="org7a1f6cd"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org2d1101a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb34cc15" 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-orgfd72e12" class="outline-4">
|
||||
<h4 id="orgfd72e12"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org43f20fe" class="outline-4">
|
||||
<h4 id="org43f20fe"><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-org547386c" class="outline-3">
|
||||
<h3 id="org547386c"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgc6b6ce9" class="outline-3">
|
||||
<h3 id="orgc6b6ce9"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#org91dd1b9">-</a></li>
|
||||
<li><a href="#org3c65811">1. Decoding errors</a></li>
|
||||
<li><a href="#org5d33089">2. Data structure in context</a></li>
|
||||
<li><a href="#org4d6abb5">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0734baa">4. Get the error</a></li>
|
||||
<li><a href="#orgf97205d">5. Failing</a></li>
|
||||
<li><a href="#org6b37d9b">6. Last error</a>
|
||||
<li><a href="#org2ccb0ae">-</a></li>
|
||||
<li><a href="#org8e8c5ac">1. Decoding errors</a></li>
|
||||
<li><a href="#org775a73e">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd92769c">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org817a51b">4. Get the error</a></li>
|
||||
<li><a href="#org0858400">5. Failing</a></li>
|
||||
<li><a href="#orgef6e0f0">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org2b704e3">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org8ff298b">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c92a75">7. Helper functions for debugging</a>
|
||||
<li><a href="#org20ef574">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgba7fc48">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orge87f461">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91dd1b9" class="outline-2">
|
||||
<h2 id="org91dd1b9">-</h2>
|
||||
<div class="outline-text-2" id="text-org91dd1b9">
|
||||
<div id="outline-container-org2ccb0ae" class="outline-2">
|
||||
<h2 id="org2ccb0ae">-</h2>
|
||||
<div class="outline-text-2" id="text-org2ccb0ae">
|
||||
<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="org5dc4158"><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="org43bbd0b"><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="org2d4d38a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1a66d0" 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-org3c65811" class="outline-2">
|
||||
<h2 id="org3c65811"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org8e8c5ac" class="outline-2">
|
||||
<h2 id="org8e8c5ac"><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-org5d33089" class="outline-2">
|
||||
<h2 id="org5d33089"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org775a73e" class="outline-2">
|
||||
<h2 id="org775a73e"><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-org4d6abb5" class="outline-2">
|
||||
<h2 id="org4d6abb5"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgd92769c" class="outline-2">
|
||||
<h2 id="orgd92769c"><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-org0734baa" class="outline-2">
|
||||
<h2 id="org0734baa"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org817a51b" class="outline-2">
|
||||
<h2 id="org817a51b"><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-orgf97205d" class="outline-2">
|
||||
<h2 id="orgf97205d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org0858400" class="outline-2">
|
||||
<h2 id="org0858400"><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-org6b37d9b" class="outline-2">
|
||||
<h2 id="org6b37d9b"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgef6e0f0" class="outline-2">
|
||||
<h2 id="orgef6e0f0"><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-org2b704e3" class="outline-3">
|
||||
<h3 id="org2b704e3"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org8ff298b" class="outline-3">
|
||||
<h3 id="org8ff298b"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c92a75" class="outline-2">
|
||||
<h2 id="org6c92a75"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org20ef574" class="outline-2">
|
||||
<h2 id="org20ef574"><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-orgba7fc48" class="outline-3">
|
||||
<h3 id="orgba7fc48"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orge87f461" class="outline-3">
|
||||
<h3 id="orge87f461"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#org192b101">1. Python</a>
|
||||
<li><a href="#org53b46ea">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org02e2c21">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgd078a57">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f42985">2. Fortran</a>
|
||||
<li><a href="#orgbf76061">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org978b165">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgd6d4ffa">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgfead2b8">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgc115b27">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org192b101" class="outline-2">
|
||||
<h2 id="org192b101"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org53b46ea" class="outline-2">
|
||||
<h2 id="org53b46ea"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org02e2c21" class="outline-3">
|
||||
<h3 id="org02e2c21"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgd078a57" class="outline-3">
|
||||
<h3 id="orgd078a57"><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-org4f42985" class="outline-2">
|
||||
<h2 id="org4f42985"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgbf76061" class="outline-2">
|
||||
<h2 id="orgbf76061"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org978b165" class="outline-3">
|
||||
<h3 id="org978b165"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgfead2b8" class="outline-3">
|
||||
<h3 id="orgfead2b8"><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="org8d44bcc"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orga735def"><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-orgd6d4ffa" class="outline-3">
|
||||
<h3 id="orgd6d4ffa"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgc115b27" class="outline-3">
|
||||
<h3 id="orgc115b27"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -794,7 +794,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#orgbf61216">1. Context</a>
|
||||
<li><a href="#org9f4def7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0cda3ec">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf0b85cc">1.2. Access functions</a></li>
|
||||
<li><a href="#org224f556">1.1. Data structure</a></li>
|
||||
<li><a href="#org05b8f85">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1480919">2. Computation</a>
|
||||
<li><a href="#org5c1fe1a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6903995">2.1. Kinetic energy</a>
|
||||
<li><a href="#orge13f30d">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org25e8757">2.1.1. Get</a></li>
|
||||
<li><a href="#org33c161f">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga959967">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org51f2e1f">2.1.4. Test</a></li>
|
||||
<li><a href="#orgedc6050">2.1.1. Get</a></li>
|
||||
<li><a href="#org2a3ff39">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4e7727e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org0fd37af">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf63499">2.2. Potential energy</a>
|
||||
<li><a href="#orgd89f393">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7e907b2">2.2.1. Get</a></li>
|
||||
<li><a href="#org6d8d9a7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge4aca4a">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org6431bc1">2.2.4. Test</a></li>
|
||||
<li><a href="#org304e8df">2.2.1. Get</a></li>
|
||||
<li><a href="#org8085cf1">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6333f7f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org192c92e">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org97fddfd">2.3. Local energy</a>
|
||||
<li><a href="#org10039d6">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc4cbd6">2.3.1. Get</a></li>
|
||||
<li><a href="#org927241c">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge8a5f3a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org6d4cf28">2.3.4. Test</a></li>
|
||||
<li><a href="#orgda1f554">2.3.1. Get</a></li>
|
||||
<li><a href="#org6f613c4">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb0a2df7">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org0853de8">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6ecc59">2.4. Drift vector</a>
|
||||
<li><a href="#orgf50f39c">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org301a81d">2.4.1. Get</a></li>
|
||||
<li><a href="#org991a284">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgc87721f">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org2bb3e4b">2.4.4. Test</a></li>
|
||||
<li><a href="#org940447d">2.4.1. Get</a></li>
|
||||
<li><a href="#org7e1259f">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgdaca5ac">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org6f7f35e">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-orgbf61216" class="outline-2">
|
||||
<h2 id="orgbf61216"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9f4def7" class="outline-2">
|
||||
<h2 id="org9f4def7"><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-org0cda3ec" class="outline-3">
|
||||
<h3 id="org0cda3ec"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org224f556" class="outline-3">
|
||||
<h3 id="org224f556"><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-orgf0b85cc" class="outline-3">
|
||||
<h3 id="orgf0b85cc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org05b8f85" class="outline-3">
|
||||
<h3 id="org05b8f85"><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-org1480919" class="outline-2">
|
||||
<h2 id="org1480919"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5c1fe1a" class="outline-2">
|
||||
<h2 id="org5c1fe1a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6903995" class="outline-3">
|
||||
<h3 id="org6903995"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orge13f30d" class="outline-3">
|
||||
<h3 id="orge13f30d"><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-org25e8757" class="outline-4">
|
||||
<h4 id="org25e8757"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgedc6050" class="outline-4">
|
||||
<h4 id="orgedc6050"><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-org33c161f" class="outline-4">
|
||||
<h4 id="org33c161f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2a3ff39" class="outline-4">
|
||||
<h4 id="org2a3ff39"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga959967" class="outline-4">
|
||||
<h4 id="orga959967"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org4e7727e" class="outline-4">
|
||||
<h4 id="org4e7727e"><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="orgc950f92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8daaac" 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-org51f2e1f" class="outline-4">
|
||||
<h4 id="org51f2e1f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org0fd37af" class="outline-4">
|
||||
<h4 id="org0fd37af"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaf63499" class="outline-3">
|
||||
<h3 id="orgaf63499"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgd89f393" class="outline-3">
|
||||
<h3 id="orgd89f393"><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-org7e907b2" class="outline-4">
|
||||
<h4 id="org7e907b2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org304e8df" class="outline-4">
|
||||
<h4 id="org304e8df"><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-org6d8d9a7" class="outline-4">
|
||||
<h4 id="org6d8d9a7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org8085cf1" class="outline-4">
|
||||
<h4 id="org8085cf1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4aca4a" class="outline-4">
|
||||
<h4 id="orge4aca4a"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org6333f7f" class="outline-4">
|
||||
<h4 id="org6333f7f"><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="org8af4751" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org532625c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6431bc1" class="outline-4">
|
||||
<h4 id="org6431bc1"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org192c92e" class="outline-4">
|
||||
<h4 id="org192c92e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org97fddfd" class="outline-3">
|
||||
<h3 id="org97fddfd"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org10039d6" class="outline-3">
|
||||
<h3 id="org10039d6"><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-orgcc4cbd6" class="outline-4">
|
||||
<h4 id="orgcc4cbd6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgda1f554" class="outline-4">
|
||||
<h4 id="orgda1f554"><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-org927241c" class="outline-4">
|
||||
<h4 id="org927241c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org6f613c4" class="outline-4">
|
||||
<h4 id="org6f613c4"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8a5f3a" class="outline-4">
|
||||
<h4 id="orge8a5f3a"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgb0a2df7" class="outline-4">
|
||||
<h4 id="orgb0a2df7"><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="orga329c32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org652c84e" 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-org6d4cf28" class="outline-4">
|
||||
<h4 id="org6d4cf28"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org0853de8" class="outline-4">
|
||||
<h4 id="org0853de8"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge6ecc59" class="outline-3">
|
||||
<h3 id="orge6ecc59"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgf50f39c" class="outline-3">
|
||||
<h3 id="orgf50f39c"><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-org301a81d" class="outline-4">
|
||||
<h4 id="org301a81d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org940447d" class="outline-4">
|
||||
<h4 id="org940447d"><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-org991a284" class="outline-4">
|
||||
<h4 id="org991a284"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org7e1259f" class="outline-4">
|
||||
<h4 id="org7e1259f"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc87721f" class="outline-4">
|
||||
<h4 id="orgc87721f"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgdaca5ac" class="outline-4">
|
||||
<h4 id="orgdaca5ac"><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="orgbc1e1fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbfcfa13" 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-org2bb3e4b" class="outline-4">
|
||||
<h4 id="org2bb3e4b"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org6f7f35e" class="outline-4">
|
||||
<h4 id="org6f7f35e"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#org793e4cd">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org4ffb522">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgbcb5ddd">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org0f4c3ab">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org1187bcd">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7578e9b">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcfe27d4">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgda6bfdc">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org793e4cd" class="outline-2">
|
||||
<h2 id="org793e4cd"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org1187bcd" class="outline-2">
|
||||
<h2 id="org1187bcd"><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-org4ffb522" class="outline-2">
|
||||
<h2 id="org4ffb522"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org7578e9b" class="outline-2">
|
||||
<h2 id="org7578e9b"><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-orgbcb5ddd" class="outline-2">
|
||||
<h2 id="orgbcb5ddd"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgcfe27d4" class="outline-2">
|
||||
<h2 id="orgcfe27d4"><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-org0f4c3ab" class="outline-2">
|
||||
<h2 id="org0f4c3ab"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgda6bfdc" class="outline-2">
|
||||
<h2 id="orgda6bfdc"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:14 -->
|
||||
<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="#org11b5a63">1. Context</a>
|
||||
<li><a href="#org34a92c6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb481f2b">1.1. Data structure</a></li>
|
||||
<li><a href="#org683280f">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga8cf3ed">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org9fe0ee4">1.4. Access functions</a>
|
||||
<li><a href="#org92d3b5e">1.1. Data structure</a></li>
|
||||
<li><a href="#org3cc8ebb">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0a42e55">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org46f911c">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9953470">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org089bc61">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefe9e14">1.5. Update</a>
|
||||
<li><a href="#orgf80f6d2">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgde1f0ee">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgc4afb33">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga1c9998">2. Computation</a>
|
||||
<li><a href="#org07227d3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org711ced7">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org7bd8dcb">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org38b01cf">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org108ad96">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org3515e2a">2.2.1. Get</a></li>
|
||||
<li><a href="#org0b0c758">2.2.2. Provide</a></li>
|
||||
<li><a href="#org591805d">2.2.3. Compute</a></li>
|
||||
<li><a href="#org4547c04">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org3b1c64b">2.2.1. Get</a></li>
|
||||
<li><a href="#org923bbbd">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga962d00">2.2.3. Compute</a></li>
|
||||
<li><a href="#org20e90cc">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb404688">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org07f562b">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org7911b64">2.3.1. Get</a></li>
|
||||
<li><a href="#orge67d2c3">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge6107e6">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgdf4bac2">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org2047bc4">2.3.1. Get</a></li>
|
||||
<li><a href="#org3d3bca1">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc2ebcd9">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgd370e15">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b7a5a2">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgd62f1ec">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf165e5">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgf51039b">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orge96e2b9">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgea95a4d">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2630f43">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org79ca233">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgef8c582">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgf5f132f">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org328aee9">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgb323572">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91dbbf0">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org0127f89">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgae4bee8">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgf7f8e87">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6320c2e">2.7. Test</a></li>
|
||||
<li><a href="#org9939886">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11b5a63" class="outline-2">
|
||||
<h2 id="org11b5a63"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org34a92c6" class="outline-2">
|
||||
<h2 id="org34a92c6"><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-orgb481f2b" class="outline-3">
|
||||
<h3 id="orgb481f2b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org92d3b5e" class="outline-3">
|
||||
<h3 id="org92d3b5e"><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-org683280f" class="outline-3">
|
||||
<h3 id="org683280f"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3cc8ebb" class="outline-3">
|
||||
<h3 id="org3cc8ebb"><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-orga8cf3ed" class="outline-3">
|
||||
<h3 id="orga8cf3ed"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org0a42e55" class="outline-3">
|
||||
<h3 id="org0a42e55"><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-org9fe0ee4" class="outline-3">
|
||||
<h3 id="org9fe0ee4"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org46f911c" class="outline-3">
|
||||
<h3 id="org46f911c"><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-org9953470" class="outline-4">
|
||||
<h4 id="org9953470"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org089bc61" class="outline-4">
|
||||
<h4 id="org089bc61"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefe9e14" class="outline-3">
|
||||
<h3 id="orgefe9e14"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgf80f6d2" class="outline-3">
|
||||
<h3 id="orgf80f6d2"><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-orgde1f0ee" class="outline-4">
|
||||
<h4 id="orgde1f0ee"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgc4afb33" class="outline-4">
|
||||
<h4 id="orgc4afb33"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1c9998" class="outline-2">
|
||||
<h2 id="orga1c9998"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org07227d3" class="outline-2">
|
||||
<h2 id="org07227d3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org711ced7" class="outline-3">
|
||||
<h3 id="org711ced7"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org38b01cf" class="outline-3">
|
||||
<h3 id="org38b01cf"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org7bd8dcb" class="outline-3">
|
||||
<h3 id="org7bd8dcb"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org108ad96" class="outline-3">
|
||||
<h3 id="org108ad96"><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-org3515e2a" class="outline-4">
|
||||
<h4 id="org3515e2a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3b1c64b" class="outline-4">
|
||||
<h4 id="org3b1c64b"><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-org0b0c758" class="outline-4">
|
||||
<h4 id="org0b0c758"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org923bbbd" class="outline-4">
|
||||
<h4 id="org923bbbd"><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-org591805d" class="outline-4">
|
||||
<h4 id="org591805d"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orga962d00" class="outline-4">
|
||||
<h4 id="orga962d00"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgce9f4c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41fcdd8" 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-org4547c04" class="outline-4">
|
||||
<h4 id="org4547c04"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org20e90cc" class="outline-4">
|
||||
<h4 id="org20e90cc"><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-orgb404688" class="outline-3">
|
||||
<h3 id="orgb404688"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org07f562b" class="outline-3">
|
||||
<h3 id="org07f562b"><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-org7911b64" class="outline-4">
|
||||
<h4 id="org7911b64"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2047bc4" class="outline-4">
|
||||
<h4 id="org2047bc4"><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-orge67d2c3" class="outline-4">
|
||||
<h4 id="orge67d2c3"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org3d3bca1" class="outline-4">
|
||||
<h4 id="org3d3bca1"><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-orge6107e6" class="outline-4">
|
||||
<h4 id="orge6107e6"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc2ebcd9" class="outline-4">
|
||||
<h4 id="orgc2ebcd9"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgb15a898" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org453985a" 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-orgdf4bac2" class="outline-4">
|
||||
<h4 id="orgdf4bac2"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd370e15" class="outline-4">
|
||||
<h4 id="orgd370e15"><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-org9b7a5a2" class="outline-3">
|
||||
<h3 id="org9b7a5a2"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgd62f1ec" class="outline-3">
|
||||
<h3 id="orgd62f1ec"><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-orgdf165e5" class="outline-4">
|
||||
<h4 id="orgdf165e5"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orge96e2b9" class="outline-4">
|
||||
<h4 id="orge96e2b9"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org19dd0a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85d6271" 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-orgf51039b" class="outline-4">
|
||||
<h4 id="orgf51039b"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgea95a4d" class="outline-4">
|
||||
<h4 id="orgea95a4d"><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-org2630f43" class="outline-3">
|
||||
<h3 id="org2630f43"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org79ca233" class="outline-3">
|
||||
<h3 id="org79ca233"><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-orgef8c582" class="outline-4">
|
||||
<h4 id="orgef8c582"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org328aee9" class="outline-4">
|
||||
<h4 id="org328aee9"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org4f31fed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd315127" 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-orgf5f132f" class="outline-4">
|
||||
<h4 id="orgf5f132f"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb323572" class="outline-4">
|
||||
<h4 id="orgb323572"><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-org91dbbf0" class="outline-3">
|
||||
<h3 id="org91dbbf0"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org0127f89" class="outline-3">
|
||||
<h3 id="org0127f89"><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-orgae4bee8" class="outline-4">
|
||||
<h4 id="orgae4bee8"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgf7f8e87" class="outline-4">
|
||||
<h4 id="orgf7f8e87"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6320c2e" class="outline-3">
|
||||
<h3 id="org6320c2e"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org9939886" class="outline-3">
|
||||
<h3 id="org9939886"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#org9e993dc">1. Context</a>
|
||||
<li><a href="#orgbfadb7c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org60f4df9">1.1. Data structure</a></li>
|
||||
<li><a href="#org9f2dd71">1.2. Access functions</a></li>
|
||||
<li><a href="#org93295de">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2e39a04">1.4. Test</a></li>
|
||||
<li><a href="#orgbc4f8a4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb9ba308">1.2. Access functions</a></li>
|
||||
<li><a href="#orga919113">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3624e39">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgedb7253">2. Computation</a>
|
||||
<li><a href="#org04ae83d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgebaa982">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgd0900f3">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0e2b9cd">2.1.1. Get</a></li>
|
||||
<li><a href="#org451a0d3">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcd40773">2.1.3. Test</a></li>
|
||||
<li><a href="#org15bb999">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbcf52b0">2.1.2. Compute</a></li>
|
||||
<li><a href="#org787326f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8fac507">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org7bc8c96">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga45b1bc">2.2.1. Get</a></li>
|
||||
<li><a href="#org5de8542">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5ef2fde">2.2.3. Test</a></li>
|
||||
<li><a href="#org663f495">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcbd0c4e">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb333aab">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-org9e993dc" class="outline-2">
|
||||
<h2 id="org9e993dc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbfadb7c" class="outline-2">
|
||||
<h2 id="orgbfadb7c"><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-org60f4df9" class="outline-3">
|
||||
<h3 id="org60f4df9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbc4f8a4" class="outline-3">
|
||||
<h3 id="orgbc4f8a4"><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-org9f2dd71" class="outline-3">
|
||||
<h3 id="org9f2dd71"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb9ba308" class="outline-3">
|
||||
<h3 id="orgb9ba308"><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-org93295de" class="outline-3">
|
||||
<h3 id="org93295de"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga919113" class="outline-3">
|
||||
<h3 id="orga919113"><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-org2e39a04" class="outline-3">
|
||||
<h3 id="org2e39a04"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3624e39" class="outline-3">
|
||||
<h3 id="org3624e39"><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-orgedb7253" class="outline-2">
|
||||
<h2 id="orgedb7253"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org04ae83d" class="outline-2">
|
||||
<h2 id="org04ae83d"><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-orgebaa982" class="outline-3">
|
||||
<h3 id="orgebaa982"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgd0900f3" class="outline-3">
|
||||
<h3 id="orgd0900f3"><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-org0e2b9cd" class="outline-4">
|
||||
<h4 id="org0e2b9cd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org15bb999" class="outline-4">
|
||||
<h4 id="org15bb999"><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-org451a0d3" class="outline-4">
|
||||
<h4 id="org451a0d3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbcf52b0" class="outline-4">
|
||||
<h4 id="orgbcf52b0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgdf10230" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6ce8627" 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-orgcd40773" class="outline-4">
|
||||
<h4 id="orgcd40773"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org787326f" class="outline-4">
|
||||
<h4 id="org787326f"><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-org8fac507" class="outline-3">
|
||||
<h3 id="org8fac507"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org7bc8c96" class="outline-3">
|
||||
<h3 id="org7bc8c96"><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-orga45b1bc" class="outline-4">
|
||||
<h4 id="orga45b1bc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org663f495" class="outline-4">
|
||||
<h4 id="org663f495"><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-org5de8542" class="outline-4">
|
||||
<h4 id="org5de8542"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcbd0c4e" class="outline-4">
|
||||
<h4 id="orgcbd0c4e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge160e47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d55cb0" 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-org5ef2fde" class="outline-4">
|
||||
<h4 id="org5ef2fde"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgb333aab" class="outline-4">
|
||||
<h4 id="orgb333aab"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#orgec6e989">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgdb5894a">2. Precision</a></li>
|
||||
<li><a href="#org845da43">3. Range</a></li>
|
||||
<li><a href="#orge41b6d1">4. Helper functions</a></li>
|
||||
<li><a href="#orgddb0f6a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga36b202">2. Precision</a></li>
|
||||
<li><a href="#orgfcb102b">3. Range</a></li>
|
||||
<li><a href="#org87f3456">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec6e989" class="outline-2">
|
||||
<h2 id="orgec6e989"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgddb0f6a" class="outline-2">
|
||||
<h2 id="orgddb0f6a"><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="org1bf39a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c4f551" 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-orgdb5894a" class="outline-2">
|
||||
<h2 id="orgdb5894a"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orga36b202" class="outline-2">
|
||||
<h2 id="orga36b202"><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-org845da43" class="outline-2">
|
||||
<h2 id="org845da43"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgfcb102b" class="outline-2">
|
||||
<h2 id="orgfcb102b"><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-orge41b6d1" class="outline-2">
|
||||
<h2 id="orge41b6d1"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org87f3456" class="outline-2">
|
||||
<h2 id="org87f3456"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#orgda552d2">1. Context</a>
|
||||
<li><a href="#org8299f41">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf7f02a">1.1. Data structure</a></li>
|
||||
<li><a href="#org0ec8122">1.2. Access functions</a>
|
||||
<li><a href="#orgbbd4b1b">1.1. Data structure</a></li>
|
||||
<li><a href="#org651fede">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org84f4d2f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org43d3c64">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgf32a963">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org10c1419">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3fff34a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org783656a">1.4. Test</a></li>
|
||||
<li><a href="#org3d803a6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0cfb95f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda552d2" class="outline-2">
|
||||
<h2 id="orgda552d2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8299f41" class="outline-2">
|
||||
<h2 id="org8299f41"><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-orgdf7f02a" class="outline-3">
|
||||
<h3 id="orgdf7f02a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbbd4b1b" class="outline-3">
|
||||
<h3 id="orgbbd4b1b"><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-org0ec8122" class="outline-3">
|
||||
<h3 id="org0ec8122"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org651fede" class="outline-3">
|
||||
<h3 id="org651fede"><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-org84f4d2f" class="outline-4">
|
||||
<h4 id="org84f4d2f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgf32a963" class="outline-4">
|
||||
<h4 id="orgf32a963"><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-org43d3c64" class="outline-4">
|
||||
<h4 id="org43d3c64"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org10c1419" class="outline-4">
|
||||
<h4 id="org10c1419"><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-org3fff34a" class="outline-3">
|
||||
<h3 id="org3fff34a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3d803a6" class="outline-3">
|
||||
<h3 id="org3d803a6"><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-org783656a" class="outline-3">
|
||||
<h3 id="org783656a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org0cfb95f" class="outline-3">
|
||||
<h3 id="org0cfb95f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#orgca37579">1. Headers</a></li>
|
||||
<li><a href="#orgb1f74d6">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org0269104">1. Headers</a></li>
|
||||
<li><a href="#orgafead34">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1d58b3">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgdbe4113">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org291bf56">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orge0f6ef8">2.1.2. API</a></li>
|
||||
<li><a href="#org63f39c2">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org61726fa">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org902690b">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org6d4ee08">2.1.2. API</a></li>
|
||||
<li><a href="#org6d2b302">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org1012dab">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1d7a4e6">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org7c01a82">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb49dc25">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdeebf02">2.1.6. C sources</a></li>
|
||||
<li><a href="#org2c1bc61">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org95cedba">2.1.8. Performance</a></li>
|
||||
<li><a href="#org170a408">2.1.9. Tests</a></li>
|
||||
<li><a href="#org67930bf">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd0f4a7b">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgce0bdaa">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org51870b2">2.1.8. Performance</a></li>
|
||||
<li><a href="#org3fbc358">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87679e0">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgc22cf80">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org85142da">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org5441051">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orged2234b">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org57f8016">3.1.2. API</a></li>
|
||||
<li><a href="#org1e37c44">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org4a3f655">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org114f627">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org7681c99">3.1.2. API</a></li>
|
||||
<li><a href="#org6a5cb61">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org2098bcc">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org4ac57fd">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org95d9c2a">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcabf12c">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org80a830c">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgbf3c22f">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc29a1f3">3.1.8. Performance</a></li>
|
||||
<li><a href="#org031cdb6">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org28527a5">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgbf14d77">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb4e844a">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcee6f1e">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org7fecc46">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org8b46118">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org2cca859">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org485c4e8">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org18d7a4e">4.1.2. API</a></li>
|
||||
<li><a href="#org29bf1f8">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbfca19f">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2bee96f">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org577c04e">4.1.2. API</a></li>
|
||||
<li><a href="#orgf917b0c">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org3d448ea">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1695081">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org44f1992">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62a6d3c">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org4a48565">4.1.6. C source</a></li>
|
||||
<li><a href="#org1fffaba">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6173b37">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org4de64d5">4.1.9. Test</a></li>
|
||||
<li><a href="#org8afff51">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge49e13b">4.1.6. C source</a></li>
|
||||
<li><a href="#org7ea21a1">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb9608a0">4.1.8. Performance…</a></li>
|
||||
<li><a href="#orgac0c1ec">4.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org35ce364">5. End of files</a></li>
|
||||
<li><a href="#org29c0b6e">5. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca37579" class="outline-2">
|
||||
<h2 id="orgca37579"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org0269104" class="outline-2">
|
||||
<h2 id="org0269104"><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-orgb1f74d6" class="outline-2">
|
||||
<h2 id="orgb1f74d6"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgafead34" class="outline-2">
|
||||
<h2 id="orgafead34"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb1d58b3" class="outline-3">
|
||||
<h3 id="orgb1d58b3"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgdbe4113" class="outline-3">
|
||||
<h3 id="orgdbe4113"><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-org291bf56" class="outline-4">
|
||||
<h4 id="org291bf56"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org902690b" class="outline-4">
|
||||
<h4 id="org902690b"><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-orge0f6ef8" class="outline-4">
|
||||
<h4 id="orge0f6ef8"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org6d4ee08" class="outline-4">
|
||||
<h4 id="org6d4ee08"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb24556a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9a83763" 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-org63f39c2" class="outline-4">
|
||||
<h4 id="org63f39c2"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org6d2b302" class="outline-4">
|
||||
<h4 id="org6d2b302"><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-org61726fa" class="outline-4">
|
||||
<h4 id="org61726fa"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1012dab" class="outline-4">
|
||||
<h4 id="org1012dab"><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-org1d7a4e6" class="outline-5">
|
||||
<h5 id="org1d7a4e6"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org7c01a82" class="outline-5">
|
||||
<h5 id="org7c01a82"><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-orgb49dc25" class="outline-4">
|
||||
<h4 id="orgb49dc25"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org67930bf" class="outline-4">
|
||||
<h4 id="org67930bf"><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-orgdeebf02" class="outline-4">
|
||||
<h4 id="orgdeebf02"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgd0f4a7b" class="outline-4">
|
||||
<h4 id="orgd0f4a7b"><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="org44c94f4"><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="orgcd15dab"><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="orgc62408a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orga926e25"><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="org572b754"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org1cb79ee"><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-org2c1bc61" class="outline-4">
|
||||
<h4 id="org2c1bc61"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgce0bdaa" class="outline-4">
|
||||
<h4 id="orgce0bdaa"><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-org95cedba" class="outline-4">
|
||||
<h4 id="org95cedba"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org51870b2" class="outline-4">
|
||||
<h4 id="org51870b2"><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-org170a408" class="outline-4">
|
||||
<h4 id="org170a408"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org3fbc358" class="outline-4">
|
||||
<h4 id="org3fbc358"><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-org87679e0" class="outline-2">
|
||||
<h2 id="org87679e0"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgc22cf80" class="outline-2">
|
||||
<h2 id="orgc22cf80"><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-org85142da" class="outline-3">
|
||||
<h3 id="org85142da"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org5441051" class="outline-3">
|
||||
<h3 id="org5441051"><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-orged2234b" class="outline-4">
|
||||
<h4 id="orged2234b"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org114f627" class="outline-4">
|
||||
<h4 id="org114f627"><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-org57f8016" class="outline-4">
|
||||
<h4 id="org57f8016"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org7681c99" class="outline-4">
|
||||
<h4 id="org7681c99"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgc80cd69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85ac394" 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-org1e37c44" class="outline-4">
|
||||
<h4 id="org1e37c44"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org6a5cb61" class="outline-4">
|
||||
<h4 id="org6a5cb61"><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-org4a3f655" class="outline-4">
|
||||
<h4 id="org4a3f655"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2098bcc" class="outline-4">
|
||||
<h4 id="org2098bcc"><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-org4ac57fd" class="outline-5">
|
||||
<h5 id="org4ac57fd"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org95d9c2a" class="outline-5">
|
||||
<h5 id="org95d9c2a"><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-orgcabf12c" class="outline-4">
|
||||
<h4 id="orgcabf12c"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org031cdb6" class="outline-4">
|
||||
<h4 id="org031cdb6"><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-org80a830c" class="outline-4">
|
||||
<h4 id="org80a830c"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org28527a5" class="outline-4">
|
||||
<h4 id="org28527a5"><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="org82ea7c2"><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="orgb4731b5"><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="org66704dc"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org10e645e"><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="org9ad86fd"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org4ecc325"><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-orgbf3c22f" class="outline-4">
|
||||
<h4 id="orgbf3c22f"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgbf14d77" class="outline-4">
|
||||
<h4 id="orgbf14d77"><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-orgc29a1f3" class="outline-4">
|
||||
<h4 id="orgc29a1f3"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgb4e844a" class="outline-4">
|
||||
<h4 id="orgb4e844a"><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-orgcee6f1e" class="outline-2">
|
||||
<h2 id="orgcee6f1e"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org7fecc46" class="outline-2">
|
||||
<h2 id="org7fecc46"><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-org8b46118" class="outline-3">
|
||||
<h3 id="org8b46118"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org2cca859" class="outline-3">
|
||||
<h3 id="org2cca859"><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-org485c4e8" class="outline-4">
|
||||
<h4 id="org485c4e8"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2bee96f" class="outline-4">
|
||||
<h4 id="org2bee96f"><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-org18d7a4e" class="outline-4">
|
||||
<h4 id="org18d7a4e"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org577c04e" class="outline-4">
|
||||
<h4 id="org577c04e"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org995fcdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84b391c" 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-org29bf1f8" class="outline-4">
|
||||
<h4 id="org29bf1f8"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgf917b0c" class="outline-4">
|
||||
<h4 id="orgf917b0c"><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-orgbfca19f" class="outline-4">
|
||||
<h4 id="orgbfca19f"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org3d448ea" class="outline-4">
|
||||
<h4 id="org3d448ea"><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-org1695081" class="outline-5">
|
||||
<h5 id="org1695081"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org44f1992" class="outline-5">
|
||||
<h5 id="org44f1992"><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-org62a6d3c" class="outline-4">
|
||||
<h4 id="org62a6d3c"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org8afff51" class="outline-4">
|
||||
<h4 id="org8afff51"><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-org4a48565" class="outline-4">
|
||||
<h4 id="org4a48565"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div id="outline-container-orge49e13b" class="outline-4">
|
||||
<h4 id="orge49e13b"><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="orgc36c88a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgc8b1fee"><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-org1fffaba" class="outline-4">
|
||||
<h4 id="org1fffaba"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org7ea21a1" class="outline-4">
|
||||
<h4 id="org7ea21a1"><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-org6173b37" class="outline-4">
|
||||
<h4 id="org6173b37"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgb9608a0" class="outline-4">
|
||||
<h4 id="orgb9608a0"><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-org4de64d5" class="outline-4">
|
||||
<h4 id="org4de64d5"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgac0c1ec" class="outline-4">
|
||||
<h4 id="orgac0c1ec"><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-org35ce364" class="outline-2">
|
||||
<h2 id="org35ce364"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div id="outline-container-org29c0b6e" class="outline-2">
|
||||
<h2 id="org29c0b6e"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -6165,7 +6165,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#org2416ab9">1. CHBrClF</a>
|
||||
<li><a href="#orge8539c6">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orga1c40c2">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org38a2fff">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org313a33b">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orge944df7">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org05771b4">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1b837f3">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org5d25fb8">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1558e4f">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1345a6a">2. N2</a>
|
||||
<li><a href="#orgd02726e">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org0961dde">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga837f05">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgcef4de7">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org556b137">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge00567d">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org49292cc">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2416ab9" class="outline-2">
|
||||
<h2 id="org2416ab9"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orge8539c6" class="outline-2">
|
||||
<h2 id="orge8539c6"><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-orga1c40c2" class="outline-3">
|
||||
<h3 id="orga1c40c2"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org05771b4" class="outline-3">
|
||||
<h3 id="org05771b4"><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-org38a2fff" class="outline-3">
|
||||
<h3 id="org38a2fff"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org1b837f3" class="outline-3">
|
||||
<h3 id="org1b837f3"><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-org313a33b" class="outline-3">
|
||||
<h3 id="org313a33b"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org5d25fb8" class="outline-3">
|
||||
<h3 id="org5d25fb8"><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-orge944df7" class="outline-3">
|
||||
<h3 id="orge944df7"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org1558e4f" class="outline-3">
|
||||
<h3 id="org1558e4f"><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-org1345a6a" class="outline-2">
|
||||
<h2 id="org1345a6a"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgd02726e" class="outline-2">
|
||||
<h2 id="orgd02726e"><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-org0961dde" class="outline-3">
|
||||
<h3 id="org0961dde"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org556b137" class="outline-3">
|
||||
<h3 id="org556b137"><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-orga837f05" class="outline-3">
|
||||
<h3 id="orga837f05"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orge00567d" class="outline-3">
|
||||
<h3 id="orge00567d"><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-orgcef4de7" class="outline-3">
|
||||
<h3 id="orgcef4de7"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org49292cc" class="outline-3">
|
||||
<h3 id="org49292cc"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#orgd6b98b4">1. Local functions</a>
|
||||
<li><a href="#org3293f1f">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7cec29">1.1. Open file</a></li>
|
||||
<li><a href="#orgd459763">1.2. Electron</a></li>
|
||||
<li><a href="#orgc522e32">1.3. Nucleus</a>
|
||||
<li><a href="#orgca3f7f6">1.1. Open file</a></li>
|
||||
<li><a href="#org5fd7d34">1.2. Electron</a></li>
|
||||
<li><a href="#org0278aae">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgf45d8d5">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgab4baff">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org640476c">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org647ad07">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org85aab29">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org0c54c13">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org47d5b06">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org8f766fb">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgfca2a54">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf9570be">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgd0960e3">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org0557ff1">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgc48fddd">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org58aa562">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8d33bcd">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org6d12619">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgbbdedff">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org470ba02">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orga482eaf">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgdf2aec1">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc15aa6e">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5eb3f67">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org480f13b">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3049baf">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgf1075f3">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org3e1e256">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgf0f0bcd">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org57457e0">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf8d2a8b">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org62ee6ce">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org3f93418">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge1ab874">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org34c9d88">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc027c64">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org359cc30">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org2552068">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ffcd77">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgf5eaf3c">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3bb09b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgeab1116">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgaaf118c">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org38e4d93">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78553f5">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org29303a2">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62dc0a7">2. Read everything</a></li>
|
||||
<li><a href="#orge0f2e1d">3. Test</a>
|
||||
<li><a href="#org15c2fe2">2. Read everything</a></li>
|
||||
<li><a href="#org82e27d7">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orga1586e9">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org693a5f6">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org8ab5ed2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org0c59496">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgfddb6f0">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2d76295">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org5623b59">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgab55b90">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-orgd6b98b4" class="outline-2">
|
||||
<h2 id="orgd6b98b4"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org3293f1f" class="outline-2">
|
||||
<h2 id="org3293f1f"><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-orgd7cec29" class="outline-3">
|
||||
<h3 id="orgd7cec29"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgca3f7f6" class="outline-3">
|
||||
<h3 id="orgca3f7f6"><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-orgd459763" class="outline-3">
|
||||
<h3 id="orgd459763"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org5fd7d34" class="outline-3">
|
||||
<h3 id="org5fd7d34"><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-orgc522e32" class="outline-3">
|
||||
<h3 id="orgc522e32"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org0278aae" class="outline-3">
|
||||
<h3 id="org0278aae"><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-orgf45d8d5" class="outline-4">
|
||||
<h4 id="orgf45d8d5"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org647ad07" class="outline-4">
|
||||
<h4 id="org647ad07"><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-orgab4baff" class="outline-4">
|
||||
<h4 id="orgab4baff"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org85aab29" class="outline-4">
|
||||
<h4 id="org85aab29"><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-org640476c" class="outline-4">
|
||||
<h4 id="org640476c"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org0c54c13" class="outline-4">
|
||||
<h4 id="org0c54c13"><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-org47d5b06" class="outline-3">
|
||||
<h3 id="org47d5b06"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org8f766fb" class="outline-3">
|
||||
<h3 id="org8f766fb"><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-orgfca2a54" class="outline-4">
|
||||
<h4 id="orgfca2a54"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org480f13b" class="outline-4">
|
||||
<h4 id="org480f13b"><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-orgf9570be" class="outline-4">
|
||||
<h4 id="orgf9570be"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3049baf" class="outline-4">
|
||||
<h4 id="org3049baf"><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-orgd0960e3" class="outline-4">
|
||||
<h4 id="orgd0960e3"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgf1075f3" class="outline-4">
|
||||
<h4 id="orgf1075f3"><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-org0557ff1" class="outline-4">
|
||||
<h4 id="org0557ff1"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org3e1e256" class="outline-4">
|
||||
<h4 id="org3e1e256"><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-orgc48fddd" class="outline-4">
|
||||
<h4 id="orgc48fddd"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgf0f0bcd" class="outline-4">
|
||||
<h4 id="orgf0f0bcd"><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-org58aa562" class="outline-4">
|
||||
<h4 id="org58aa562"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org57457e0" class="outline-4">
|
||||
<h4 id="org57457e0"><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-org8d33bcd" class="outline-4">
|
||||
<h4 id="org8d33bcd"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgf8d2a8b" class="outline-4">
|
||||
<h4 id="orgf8d2a8b"><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-org6d12619" class="outline-4">
|
||||
<h4 id="org6d12619"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org62ee6ce" class="outline-4">
|
||||
<h4 id="org62ee6ce"><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-orgbbdedff" class="outline-4">
|
||||
<h4 id="orgbbdedff"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org3f93418" class="outline-4">
|
||||
<h4 id="org3f93418"><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-org470ba02" class="outline-4">
|
||||
<h4 id="org470ba02"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orge1ab874" class="outline-4">
|
||||
<h4 id="orge1ab874"><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-orga482eaf" class="outline-4">
|
||||
<h4 id="orga482eaf"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org34c9d88" class="outline-4">
|
||||
<h4 id="org34c9d88"><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-orgdf2aec1" class="outline-4">
|
||||
<h4 id="orgdf2aec1"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgc027c64" class="outline-4">
|
||||
<h4 id="orgc027c64"><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-orgc15aa6e" class="outline-4">
|
||||
<h4 id="orgc15aa6e"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org359cc30" class="outline-4">
|
||||
<h4 id="org359cc30"><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-org5eb3f67" class="outline-4">
|
||||
<h4 id="org5eb3f67"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org2552068" class="outline-4">
|
||||
<h4 id="org2552068"><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-org8ffcd77" class="outline-3">
|
||||
<h3 id="org8ffcd77"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf5eaf3c" class="outline-3">
|
||||
<h3 id="orgf5eaf3c"><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-orgb3bb09b" class="outline-4">
|
||||
<h4 id="orgb3bb09b"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgaaf118c" class="outline-4">
|
||||
<h4 id="orgaaf118c"><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-orgeab1116" class="outline-4">
|
||||
<h4 id="orgeab1116"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org38e4d93" class="outline-4">
|
||||
<h4 id="org38e4d93"><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-org78553f5" class="outline-3">
|
||||
<h3 id="org78553f5"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org29303a2" class="outline-3">
|
||||
<h3 id="org29303a2"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org62dc0a7" class="outline-2">
|
||||
<h2 id="org62dc0a7"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org15c2fe2" class="outline-2">
|
||||
<h2 id="org15c2fe2"><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-orge0f2e1d" class="outline-2">
|
||||
<h2 id="orge0f2e1d"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org82e27d7" class="outline-2">
|
||||
<h2 id="org82e27d7"><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-orga1586e9" class="outline-4">
|
||||
<h4 id="orga1586e9"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgfddb6f0" class="outline-4">
|
||||
<h4 id="orgfddb6f0"><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-org693a5f6" class="outline-4">
|
||||
<h4 id="org693a5f6"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org2d76295" class="outline-4">
|
||||
<h4 id="org2d76295"><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-org8ab5ed2" class="outline-4">
|
||||
<h4 id="org8ab5ed2"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org5623b59" class="outline-4">
|
||||
<h4 id="org5623b59"><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-org0c59496" class="outline-4">
|
||||
<h4 id="org0c59496"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgab55b90" class="outline-4">
|
||||
<h4 id="orgab55b90"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-26 Fri 07:53 -->
|
||||
<!-- 2023-06-14 Wed 07:13 -->
|
||||
<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="#orge0142eb">1. Verificarlo probes</a>
|
||||
<li><a href="#orgaa29916">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgd91bc8b">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8310957">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgc123c5c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgef261c0">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org9fe2f2c">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org219cc0e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf46da89">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgdb8fcb7">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgd603a60">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orga1c45e1">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="#orgc1daafb">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgec206fc">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0142eb" class="outline-2">
|
||||
<h2 id="orge0142eb"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgaa29916" class="outline-2">
|
||||
<h2 id="orgaa29916"><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-orgd91bc8b" class="outline-3">
|
||||
<h3 id="orgd91bc8b"><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-org219cc0e" class="outline-3">
|
||||
<h3 id="org219cc0e"><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-org8310957" class="outline-3">
|
||||
<h3 id="org8310957"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgf46da89" class="outline-3">
|
||||
<h3 id="orgf46da89"><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-orgc123c5c" class="outline-3">
|
||||
<h3 id="orgc123c5c"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgdb8fcb7" class="outline-3">
|
||||
<h3 id="orgdb8fcb7"><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-orgef261c0" class="outline-3">
|
||||
<h3 id="orgef261c0"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgd603a60" class="outline-3">
|
||||
<h3 id="orgd603a60"><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-org9fe2f2c" class="outline-3">
|
||||
<h3 id="org9fe2f2c"><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-orga1c45e1" class="outline-3">
|
||||
<h3 id="orga1c45e1"><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-orgc1daafb" class="outline-2">
|
||||
<h2 id="orgc1daafb"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgec206fc" class="outline-2">
|
||||
<h2 id="orgec206fc"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-26 Fri 07:53</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 07:13</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