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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-10-20 Thu 12:43 -->
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<!-- 2022-10-20 Thu 13:45 -->
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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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||||
@ -362,7 +362,7 @@ 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: 2022-10-20 Thu 12:43</p>
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||||
<p class="date">Created: 2022-10-20 Thu 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
|
||||
</body>
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||||
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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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||||
<!-- 2022-10-20 Thu 12:43 -->
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||||
<!-- 2022-10-20 Thu 13:45 -->
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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>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org56f28e4">1. Installing QMCkl</a>
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||||
<li><a href="#org7e3df9b">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org22772cc">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org44e3d6c">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orga8184cb">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org455cd16">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="#org07f4eb3">2. Using QMCkl</a></li>
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||||
<li><a href="#org50ab116">3. Developing in QMCkl</a>
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||||
<li><a href="#orgd38e6f7">2. Using QMCkl</a></li>
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||||
<li><a href="#org4f61b0c">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgc5633df">3.1. Literate programming</a></li>
|
||||
<li><a href="#org5f33042">3.2. Source code editing</a></li>
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||||
<li><a href="#org743b0bb">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org544ed5e">3.4. Coding rules</a></li>
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||||
<li><a href="#org42f5afd">3.5. Design of the library</a></li>
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<li><a href="#orgba9c2f7">3.6. Naming conventions</a></li>
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||||
<li><a href="#org6adada9">3.7. Application programming interface</a></li>
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<li><a href="#org7406266">3.8. Global state</a></li>
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||||
<li><a href="#org953b8c8">3.9. Headers</a></li>
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<li><a href="#org0bf1eec">3.10. Low-level functions</a></li>
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||||
<li><a href="#org5441bf5">3.11. High-level functions</a></li>
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||||
<li><a href="#org9ca3497">3.12. Numerical precision</a></li>
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<li><a href="#org13ed8ec">3.13. Algorithms</a></li>
|
||||
<li><a href="#orge49e0df">3.1. Literate programming</a></li>
|
||||
<li><a href="#org18ca7c0">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgd2052fe">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org2742032">3.4. Coding rules</a></li>
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||||
<li><a href="#org65ef564">3.5. Design of the library</a></li>
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||||
<li><a href="#orgc0f26fb">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org5c64b6b">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgf2f399a">3.8. Global state</a></li>
|
||||
<li><a href="#org0c3c0be">3.9. Headers</a></li>
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||||
<li><a href="#org9216955">3.10. Low-level functions</a></li>
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||||
<li><a href="#org34403b3">3.11. High-level functions</a></li>
|
||||
<li><a href="#org0fc9c03">3.12. Numerical precision</a></li>
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<li><a href="#org20d470c">3.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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||||
<div id="outline-container-org56f28e4" class="outline-2">
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||||
<h2 id="org56f28e4"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org7e3df9b" class="outline-2">
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||||
<h2 id="org7e3df9b"><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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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</div>
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||||
<div id="outline-container-org22772cc" class="outline-3">
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<h3 id="org22772cc"><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-orga8184cb" class="outline-3">
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||||
<h3 id="orga8184cb"><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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@ -387,8 +387,8 @@ 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-org44e3d6c" class="outline-3">
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<h3 id="org44e3d6c"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org455cd16" class="outline-3">
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<h3 id="org455cd16"><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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@ -409,8 +409,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org07f4eb3" class="outline-2">
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<h2 id="org07f4eb3"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgd38e6f7" class="outline-2">
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<h2 id="orgd38e6f7"><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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@ -439,12 +439,12 @@ 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-org50ab116" class="outline-2">
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<h2 id="org50ab116"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org4f61b0c" class="outline-2">
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<h2 id="org4f61b0c"><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-orgc5633df" class="outline-3">
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<h3 id="orgc5633df"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orge49e0df" class="outline-3">
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<h3 id="orge49e0df"><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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@ -494,8 +494,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-org5f33042" class="outline-3">
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<h3 id="org5f33042"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org18ca7c0" class="outline-3">
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||||
<h3 id="org18ca7c0"><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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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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<div id="outline-container-org743b0bb" class="outline-3">
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<h3 id="org743b0bb"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgd2052fe" class="outline-3">
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<h3 id="orgd2052fe"><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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@ -591,8 +591,8 @@ 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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<div id="outline-container-org544ed5e" class="outline-3">
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<h3 id="org544ed5e"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-org2742032" class="outline-3">
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||||
<h3 id="org2742032"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ 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-org42f5afd" class="outline-3">
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||||
<h3 id="org42f5afd"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org65ef564" class="outline-3">
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||||
<h3 id="org65ef564"><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">
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||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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<div id="outline-container-orgba9c2f7" class="outline-3">
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||||
<h3 id="orgba9c2f7"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgc0f26fb" class="outline-3">
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||||
<h3 id="orgc0f26fb"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org6adada9" class="outline-3">
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||||
<h3 id="org6adada9"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<div id="outline-container-org5c64b6b" class="outline-3">
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||||
<h3 id="org5c64b6b"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ 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-org7406266" class="outline-3">
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||||
<h3 id="org7406266"><span class="section-number-3">3.8</span> Global state</h3>
|
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<div id="outline-container-orgf2f399a" class="outline-3">
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||||
<h3 id="orgf2f399a"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org9056d77">=context=</a> contains the global
|
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<code>qmckl_context_create</code> function. The <a id="orgddda599">=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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@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-org953b8c8" class="outline-3">
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<h3 id="org953b8c8"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org0c3c0be" class="outline-3">
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||||
<h3 id="org0c3c0be"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
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||||
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||||
<div id="outline-container-org0bf1eec" class="outline-3">
|
||||
<h3 id="org0bf1eec"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org9216955" class="outline-3">
|
||||
<h3 id="org9216955"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
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||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ 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="#org9056d77"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgddda599"><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-org5441bf5" class="outline-3">
|
||||
<h3 id="org5441bf5"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org34403b3" class="outline-3">
|
||||
<h3 id="org34403b3"><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.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ca3497" class="outline-3">
|
||||
<h3 id="org9ca3497"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org0fc9c03" class="outline-3">
|
||||
<h3 id="org0fc9c03"><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
|
||||
@ -828,7 +828,7 @@ 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="#org9056d77"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgddda599"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13ed8ec" class="outline-3">
|
||||
<h3 id="org13ed8ec"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org20d470c" class="outline-3">
|
||||
<h3 id="org20d470c"><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
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:46 -->
|
||||
<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>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf0b1ffc">1. Introduction</a></li>
|
||||
<li><a href="#orgfdc65ef">2. Context</a>
|
||||
<li><a href="#orgc639048">1. Introduction</a></li>
|
||||
<li><a href="#org397b72c">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org357d9af">2.1. Constant data</a>
|
||||
<li><a href="#org763ab41">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org3bb76c6">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orge50180e">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1f31a51">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org9996dfe">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org5e3d70d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org3a259cb">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org894e8e9">2.1.2. Access functions</a>
|
||||
<li><a href="#orgce316a5">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga448fe4">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgc8205c4">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc0fa734">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgc9c5f38">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a06000">2.2. Computed data</a>
|
||||
<li><a href="#orgaf4a57b">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org2bc4275">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga819c80">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org870c7bc">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgea32453">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org556bd29">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org2a399e8">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org056797e">3. Radial part</a>
|
||||
<li><a href="#org83d165c">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org02af00e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orge444c2e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org1b8f8b9">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgb817119">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgc87174d">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org63d88c3">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2365aea">4. Polynomial part</a>
|
||||
<li><a href="#org5e24afe">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org860c212">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org4812457">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org7435fd9">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org5a36290">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69baac7">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgb180917">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5f030b">5.1. Values only</a>
|
||||
<li><a href="#orgba7e421">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org1d9e5c5">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org0ed9244">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgf087002">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org52bc185">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org92be123">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org2b6b59b">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a78989">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orga5b10a1">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org22f35ed">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org107f396">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgbace89e">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgcdfe6df">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgd8fb258">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org1411567">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0b1ffc" class="outline-2">
|
||||
<h2 id="orgf0b1ffc"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgc639048" class="outline-2">
|
||||
<h2 id="orgc639048"><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
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdc65ef" class="outline-2">
|
||||
<h2 id="orgfdc65ef"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org397b72c" class="outline-2">
|
||||
<h2 id="org397b72c"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org357d9af" class="outline-3">
|
||||
<h3 id="org357d9af"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org763ab41" class="outline-3">
|
||||
<h3 id="org763ab41"><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="orga026350" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f66597" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org3f77822"><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="orgb863743"><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>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org8945086"><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="org00bdf65"><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>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bb76c6" class="outline-4">
|
||||
<h4 id="org3bb76c6"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orge50180e" class="outline-4">
|
||||
<h4 id="orge50180e"><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="#orgfdc65ef">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org397b72c">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f31a51" class="outline-5">
|
||||
<h5 id="org1f31a51"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org5e3d70d" class="outline-5">
|
||||
<h5 id="org5e3d70d"><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
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9996dfe" class="outline-5">
|
||||
<h5 id="org9996dfe"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3a259cb" class="outline-5">
|
||||
<h5 id="org3a259cb"><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>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org894e8e9" class="outline-4">
|
||||
<h4 id="org894e8e9"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgce316a5" class="outline-4">
|
||||
<h4 id="orgce316a5"><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="#orgfdc65ef">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org397b72c">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga448fe4" class="outline-5">
|
||||
<h5 id="orga448fe4"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc0fa734" class="outline-5">
|
||||
<h5 id="orgc0fa734"><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>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8205c4" class="outline-5">
|
||||
<h5 id="orgc8205c4"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc9c5f38" class="outline-5">
|
||||
<h5 id="orgc9c5f38"><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>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a06000" class="outline-3">
|
||||
<h3 id="org1a06000"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgaf4a57b" class="outline-3">
|
||||
<h3 id="orgaf4a57b"><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:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bc4275" class="outline-4">
|
||||
<h4 id="org2bc4275"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgea32453" class="outline-4">
|
||||
<h4 id="orgea32453"><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
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga819c80" class="outline-4">
|
||||
<h4 id="orga819c80"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org556bd29" class="outline-4">
|
||||
<h4 id="org556bd29"><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:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org870c7bc" class="outline-4">
|
||||
<h4 id="org870c7bc"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org2a399e8" class="outline-4">
|
||||
<h4 id="org2a399e8"><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>
|
||||
@ -1482,7 +1482,7 @@ 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="#orge444c2e">3.2</a>.
|
||||
See section <a href="#orgc87174d">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orge444c2e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org1b8f8b9">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org63d88c3">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org1b8f8b9">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="#org69baac7">5</a>.
|
||||
See section <a href="#orgb180917">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ 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="#org69baac7">5</a>.
|
||||
the current coordinates. See section <a href="#orgb180917">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org056797e" class="outline-2">
|
||||
<h2 id="org056797e"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org83d165c" class="outline-2">
|
||||
<h2 id="org83d165c"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org02af00e" class="outline-3">
|
||||
<h3 id="org02af00e"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgb817119" class="outline-3">
|
||||
<h3 id="orgb817119"><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
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge444c2e" class="outline-3">
|
||||
<h3 id="orge444c2e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgc87174d" class="outline-3">
|
||||
<h3 id="orgc87174d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org85ee362" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd254937" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b8f8b9" class="outline-3">
|
||||
<h3 id="org1b8f8b9"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org63d88c3" class="outline-3">
|
||||
<h3 id="org63d88c3"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org6a2e1f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7fc7732" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2365aea" class="outline-2">
|
||||
<h2 id="org2365aea"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org5e24afe" class="outline-2">
|
||||
<h2 id="org5e24afe"><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
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org860c212" class="outline-3">
|
||||
<h3 id="org860c212"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org7435fd9" class="outline-3">
|
||||
<h3 id="org7435fd9"><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>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org8f8fd31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f58d7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4812457" class="outline-3">
|
||||
<h3 id="org4812457"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org5a36290" class="outline-3">
|
||||
<h3 id="org5a36290"><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 \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orge110a73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org06f6b3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3143,18 +3143,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69baac7" class="outline-2">
|
||||
<h2 id="org69baac7"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgb180917" class="outline-2">
|
||||
<h2 id="orgb180917"><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-orgc5f030b" class="outline-3">
|
||||
<h3 id="orgc5f030b"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgba7e421" class="outline-3">
|
||||
<h3 id="orgba7e421"><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-org1d9e5c5" class="outline-4">
|
||||
<h4 id="org1d9e5c5"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org52bc185" class="outline-4">
|
||||
<h4 id="org52bc185"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org53d114c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6364a8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3390,10 +3390,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ed9244" class="outline-4">
|
||||
<h4 id="org0ed9244"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org92be123" class="outline-4">
|
||||
<h4 id="org92be123"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org7cd85ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93b633f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3551,8 +3551,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf087002" class="outline-4">
|
||||
<h4 id="orgf087002"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org2b6b59b" class="outline-4">
|
||||
<h4 id="org2b6b59b"><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> (
|
||||
@ -3601,14 +3601,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a78989" class="outline-3">
|
||||
<h3 id="org5a78989"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orga5b10a1" class="outline-3">
|
||||
<h3 id="orga5b10a1"><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-org22f35ed" class="outline-4">
|
||||
<h4 id="org22f35ed"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgcdfe6df" class="outline-4">
|
||||
<h4 id="orgcdfe6df"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org91b4d05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org467fd36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3873,10 +3873,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org107f396" class="outline-4">
|
||||
<h4 id="org107f396"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgd8fb258" class="outline-4">
|
||||
<h4 id="orgd8fb258"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgff1f757" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb89b05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4035,8 +4035,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbace89e" class="outline-4">
|
||||
<h4 id="orgbace89e"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org1411567" class="outline-4">
|
||||
<h4 id="org1411567"><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> (
|
||||
@ -4088,7 +4088,7 @@ 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: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:46</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<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>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7600a58">-</a></li>
|
||||
<li><a href="#orgb74b4d4">1. Data types</a>
|
||||
<li><a href="#org157a03e">-</a></li>
|
||||
<li><a href="#org149c133">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org525c00d">1.1. Vector</a></li>
|
||||
<li><a href="#org48edbf6">1.2. Matrix</a></li>
|
||||
<li><a href="#org1e7e773">1.3. Tensor</a></li>
|
||||
<li><a href="#org9c966e3">1.4. Reshaping</a>
|
||||
<li><a href="#org43875fd">1.1. Vector</a></li>
|
||||
<li><a href="#orgf3f2caa">1.2. Matrix</a></li>
|
||||
<li><a href="#orgf20fec1">1.3. Tensor</a></li>
|
||||
<li><a href="#orgb053862">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org5f2cbef">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org6b82819">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org010354a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org9890d74">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgffd6601">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgd4b5455">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org8ce121c">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org3106e12">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb81d8b3">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org57dd9b0">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgc2e4f52">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org0eff8bd">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9d90f8">1.5. Access macros</a></li>
|
||||
<li><a href="#orga8665ba">1.6. Set all elements</a>
|
||||
<li><a href="#org6c1e55e">1.5. Access macros</a></li>
|
||||
<li><a href="#org44a98b3">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org97b6802">1.6.1. Vector</a></li>
|
||||
<li><a href="#org4f234f0">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb3f57d5">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgf3c8e31">1.6.1. Vector</a></li>
|
||||
<li><a href="#org244a0b5">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb07e1b2">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30296f1">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org0408e1f">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c5cfcc">2. Matrix operations</a>
|
||||
<li><a href="#org51c4e90">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org71ed3c7">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf7157a0">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org65c88e4">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org36f7c39">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf0adc5e">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org41ab970">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org959b52e">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgf5bcdf3">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org30b3097">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgdce46fd">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org45a852c">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgfe51b3a">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org199e615">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org4238207">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7600a58" class="outline-2">
|
||||
<h2 id="org7600a58">-</h2>
|
||||
<div class="outline-text-2" id="text-org7600a58">
|
||||
<div id="outline-container-org157a03e" class="outline-2">
|
||||
<h2 id="org157a03e">-</h2>
|
||||
<div class="outline-text-2" id="text-org157a03e">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb74b4d4" class="outline-2">
|
||||
<h2 id="orgb74b4d4"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org149c133" class="outline-2">
|
||||
<h2 id="org149c133"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org525c00d" class="outline-3">
|
||||
<h3 id="org525c00d"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org43875fd" class="outline-3">
|
||||
<h3 id="org43875fd"><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">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48edbf6" class="outline-3">
|
||||
<h3 id="org48edbf6"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgf3f2caa" class="outline-3">
|
||||
<h3 id="orgf3f2caa"><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">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e7e773" class="outline-3">
|
||||
<h3 id="org1e7e773"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgf20fec1" class="outline-3">
|
||||
<h3 id="orgf20fec1"><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">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c966e3" class="outline-3">
|
||||
<h3 id="org9c966e3"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgb053862" class="outline-3">
|
||||
<h3 id="orgb053862"><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-org5f2cbef" class="outline-4">
|
||||
<h4 id="org5f2cbef"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org8ce121c" class="outline-4">
|
||||
<h4 id="org8ce121c"><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>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b82819" class="outline-4">
|
||||
<h4 id="org6b82819"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org3106e12" class="outline-4">
|
||||
<h4 id="org3106e12"><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>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org010354a" class="outline-4">
|
||||
<h4 id="org010354a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgb81d8b3" class="outline-4">
|
||||
<h4 id="orgb81d8b3"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9890d74" class="outline-4">
|
||||
<h4 id="org9890d74"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org57dd9b0" class="outline-4">
|
||||
<h4 id="org57dd9b0"><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>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffd6601" class="outline-4">
|
||||
<h4 id="orgffd6601"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgc2e4f52" class="outline-4">
|
||||
<h4 id="orgc2e4f52"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4b5455" class="outline-4">
|
||||
<h4 id="orgd4b5455"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org0eff8bd" class="outline-4">
|
||||
<h4 id="org0eff8bd"><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>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9d90f8" class="outline-3">
|
||||
<h3 id="orgb9d90f8"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org6c1e55e" class="outline-3">
|
||||
<h3 id="org6c1e55e"><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
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8665ba" class="outline-3">
|
||||
<h3 id="orga8665ba"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org44a98b3" class="outline-3">
|
||||
<h3 id="org44a98b3"><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-org97b6802" class="outline-4">
|
||||
<h4 id="org97b6802"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgf3c8e31" class="outline-4">
|
||||
<h4 id="orgf3c8e31"><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>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f234f0" class="outline-4">
|
||||
<h4 id="org4f234f0"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org244a0b5" class="outline-4">
|
||||
<h4 id="org244a0b5"><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>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3f57d5" class="outline-4">
|
||||
<h4 id="orgb3f57d5"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgb07e1b2" class="outline-4">
|
||||
<h4 id="orgb07e1b2"><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>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30296f1" class="outline-3">
|
||||
<h3 id="org30296f1"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org0408e1f" class="outline-3">
|
||||
<h3 id="org0408e1f"><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>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c5cfcc" class="outline-2">
|
||||
<h2 id="org2c5cfcc"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org51c4e90" class="outline-2">
|
||||
<h2 id="org51c4e90"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org71ed3c7" class="outline-3">
|
||||
<h3 id="org71ed3c7"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org41ab970" class="outline-3">
|
||||
<h3 id="org41ab970"><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:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org4d0913f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e5ad30" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7157a0" class="outline-3">
|
||||
<h3 id="orgf7157a0"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org959b52e" class="outline-3">
|
||||
<h3 id="org959b52e"><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>
|
||||
@ -1022,7 +1022,7 @@ 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="org2aba848" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa3b829" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65c88e4" class="outline-3">
|
||||
<h3 id="org65c88e4"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgf5bcdf3" class="outline-3">
|
||||
<h3 id="orgf5bcdf3"><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:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgb4a0d23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9596dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36f7c39" class="outline-3">
|
||||
<h3 id="org36f7c39"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org30b3097" class="outline-3">
|
||||
<h3 id="org30b3097"><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
|
||||
@ -1334,7 +1334,7 @@ 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="org1aae05e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge5e22aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0adc5e" class="outline-3">
|
||||
<h3 id="orgf0adc5e"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgdce46fd" class="outline-3">
|
||||
<h3 id="orgdce46fd"><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>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="orgc2be376" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2914a8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45a852c" class="outline-4">
|
||||
<h4 id="org45a852c"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgfe51b3a" class="outline-4">
|
||||
<h4 id="orgfe51b3a"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org199e615" class="outline-3">
|
||||
<h3 id="org199e615"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org4238207" class="outline-3">
|
||||
<h3 id="org4238207"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd362e29">1. Context handling</a>
|
||||
<li><a href="#org131bd2d">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org1003e7c">1.1. Data structure</a></li>
|
||||
<li><a href="#org9fd90d0">1.2. Creation</a></li>
|
||||
<li><a href="#orge8d538b">1.3. Locking</a></li>
|
||||
<li><a href="#org4669c86">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgdcb656b">1.5. Destroy</a></li>
|
||||
<li><a href="#org71862cf">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf7da5db">1.2. Creation</a></li>
|
||||
<li><a href="#org0644c47">1.3. Locking</a></li>
|
||||
<li><a href="#org4571a84">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org55de498">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd362e29" class="outline-2">
|
||||
<h2 id="orgd362e29"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org131bd2d" class="outline-2">
|
||||
<h2 id="org131bd2d"><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,
|
||||
@ -338,7 +338,7 @@ 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="org509eaac"><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="orgcdaec80"><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>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1003e7c" class="outline-3">
|
||||
<h3 id="org1003e7c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org71862cf" class="outline-3">
|
||||
<h3 id="org71862cf"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ 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="#org9fd90d0"><code>qmckl_context_create</code></a> <a href="#orgdcb656b"><code>qmckl_context_destroy</code></a> and <a href="#org4669c86"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgf7da5db"><code>qmckl_context_create</code></a> <a href="#org55de498"><code>qmckl_context_destroy</code></a> and <a href="#org4571a84"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fd90d0" class="outline-3">
|
||||
<h3 id="org9fd90d0"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgf7da5db" class="outline-3">
|
||||
<h3 id="orgf7da5db"><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.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge8d538b" class="outline-3">
|
||||
<h3 id="orge8d538b"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org0644c47" class="outline-3">
|
||||
<h3 id="org0644c47"><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
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4669c86" class="outline-3">
|
||||
<h3 id="org4669c86"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org4571a84" class="outline-3">
|
||||
<h3 id="org4571a84"><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
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdcb656b" class="outline-3">
|
||||
<h3 id="orgdcb656b"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org55de498" class="outline-3">
|
||||
<h3 id="org55de498"><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.
|
||||
@ -469,7 +469,7 @@ 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: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<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>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org43c8a64">1. Context</a>
|
||||
<li><a href="#org7e26beb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org04c3c56">1.1. Data structure</a></li>
|
||||
<li><a href="#org4254565">1.2. Access functions</a></li>
|
||||
<li><a href="#org35c0c95">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgef78d25">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org0ee8ab3">1.5. Test</a></li>
|
||||
<li><a href="#orga40a493">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdba9080">1.2. Access functions</a></li>
|
||||
<li><a href="#org8560286">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgae8aeab">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga58004e">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6cd6f67">2. Computation</a>
|
||||
<li><a href="#org26f51a4">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7268646">2.1. Determinant matrix</a>
|
||||
<li><a href="#org798ce3d">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org4cd8bea">2.1.1. Get</a></li>
|
||||
<li><a href="#org20993ac">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc4caca8">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org89d29b0">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org7b1780e">2.1.5. Test</a></li>
|
||||
<li><a href="#org2bce48d">2.1.1. Get</a></li>
|
||||
<li><a href="#org5b63180">2.1.2. Provide</a></li>
|
||||
<li><a href="#org82a2dbf">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgca3101a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org1cd3612">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d219e3">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org61e1417">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org8958d1b">2.2.1. Get</a></li>
|
||||
<li><a href="#orge21e9b1">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc61016b">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org5647f44">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org51bc048">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbf19989">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge02a94a">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org62d7064">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43c8a64" class="outline-2">
|
||||
<h2 id="org43c8a64"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7e26beb" class="outline-2">
|
||||
<h2 id="org7e26beb"><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:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04c3c56" class="outline-3">
|
||||
<h3 id="org04c3c56"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga40a493" class="outline-3">
|
||||
<h3 id="orga40a493"><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> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4254565" class="outline-3">
|
||||
<h3 id="org4254565"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgdba9080" class="outline-3">
|
||||
<h3 id="orgdba9080"><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
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35c0c95" class="outline-3">
|
||||
<h3 id="org35c0c95"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8560286" class="outline-3">
|
||||
<h3 id="org8560286"><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
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef78d25" class="outline-3">
|
||||
<h3 id="orgef78d25"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgae8aeab" class="outline-3">
|
||||
<h3 id="orgae8aeab"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org0ee8ab3" class="outline-3">
|
||||
<h3 id="org0ee8ab3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orga58004e" class="outline-3">
|
||||
<h3 id="orga58004e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6cd6f67" class="outline-2">
|
||||
<h2 id="org6cd6f67"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org26f51a4" class="outline-2">
|
||||
<h2 id="org26f51a4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7268646" class="outline-3">
|
||||
<h3 id="org7268646"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org798ce3d" class="outline-3">
|
||||
<h3 id="org798ce3d"><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-org4cd8bea" class="outline-4">
|
||||
<h4 id="org4cd8bea"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2bce48d" class="outline-4">
|
||||
<h4 id="org2bce48d"><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>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20993ac" class="outline-4">
|
||||
<h4 id="org20993ac"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5b63180" class="outline-4">
|
||||
<h4 id="org5b63180"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4caca8" class="outline-4">
|
||||
<h4 id="orgc4caca8"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org82a2dbf" class="outline-4">
|
||||
<h4 id="org82a2dbf"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org113c5b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d266f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89d29b0" class="outline-4">
|
||||
<h4 id="org89d29b0"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgca3101a" class="outline-4">
|
||||
<h4 id="orgca3101a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org2b45611" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbcaedd9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b1780e" class="outline-4">
|
||||
<h4 id="org7b1780e"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org1cd3612" class="outline-4">
|
||||
<h4 id="org1cd3612"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d219e3" class="outline-3">
|
||||
<h3 id="org4d219e3"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org61e1417" class="outline-3">
|
||||
<h3 id="org61e1417"><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-org8958d1b" class="outline-4">
|
||||
<h4 id="org8958d1b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org51bc048" class="outline-4">
|
||||
<h4 id="org51bc048"><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>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge21e9b1" class="outline-4">
|
||||
<h4 id="orge21e9b1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbf19989" class="outline-4">
|
||||
<h4 id="orgbf19989"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc61016b" class="outline-4">
|
||||
<h4 id="orgc61016b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orge02a94a" class="outline-4">
|
||||
<h4 id="orge02a94a"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org3c746da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8bad204" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5647f44" class="outline-4">
|
||||
<h4 id="org5647f44"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org62d7064" class="outline-4">
|
||||
<h4 id="org62d7064"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgc4f95e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf28b040" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:46 -->
|
||||
<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>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7e86011">1. Squared distance</a>
|
||||
<li><a href="#orgd42e303">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org17517b2">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgd766c36">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7c423b8">1.1.1. Performance</a></li>
|
||||
<li><a href="#org803b050">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a6ac25">2. Distance</a>
|
||||
<li><a href="#org539a69a">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org989a5f5">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org5c60787">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0fec759">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9be20d2">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdfd50f2">2.1.3. Source</a></li>
|
||||
<li><a href="#orgd458d2c">2.1.4. Performance</a></li>
|
||||
<li><a href="#org9f121ca">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcdc2be9">2.1.2. C header</a></li>
|
||||
<li><a href="#org9c27ea7">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc3a4e05">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org120cc2e">3. Rescaled Distance</a>
|
||||
<li><a href="#org4c8802f">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9d0f3b2">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org0b356e9">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1bcb8b2">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga6e10b3">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb6583c9">3.1.3. Source</a></li>
|
||||
<li><a href="#org29399f0">3.1.4. Performance</a></li>
|
||||
<li><a href="#org28ad637">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc4d31bd">3.1.2. C header</a></li>
|
||||
<li><a href="#org2cb18e1">3.1.3. Source</a></li>
|
||||
<li><a href="#org6d30bcc">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69f4876">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org99da953">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org7a09553">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org6d545f7">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e86011" class="outline-2">
|
||||
<h2 id="org7e86011"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgd42e303" class="outline-2">
|
||||
<h2 id="orgd42e303"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org17517b2" class="outline-3">
|
||||
<h3 id="org17517b2"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgd766c36" class="outline-3">
|
||||
<h3 id="orgd766c36"><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
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2a05017" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org46c1850" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c423b8" class="outline-4">
|
||||
<h4 id="org7c423b8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org803b050" class="outline-4">
|
||||
<h4 id="org803b050"><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
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6a6ac25" class="outline-2">
|
||||
<h2 id="org6a6ac25"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org539a69a" class="outline-2">
|
||||
<h2 id="org539a69a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org989a5f5" class="outline-3">
|
||||
<h3 id="org989a5f5"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org5c60787" class="outline-3">
|
||||
<h3 id="org5c60787"><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
|
||||
@ -693,7 +693,7 @@ 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="org891322e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b98a26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fec759" class="outline-4">
|
||||
<h4 id="org0fec759"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9f121ca" class="outline-4">
|
||||
<h4 id="org9f121ca"><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>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9be20d2" class="outline-4">
|
||||
<h4 id="org9be20d2"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgcdc2be9" class="outline-4">
|
||||
<h4 id="orgcdc2be9"><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> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfd50f2" class="outline-4">
|
||||
<h4 id="orgdfd50f2"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9c27ea7" class="outline-4">
|
||||
<h4 id="org9c27ea7"><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>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd458d2c" class="outline-4">
|
||||
<h4 id="orgd458d2c"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc3a4e05" class="outline-4">
|
||||
<h4 id="orgc3a4e05"><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.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org120cc2e" class="outline-2">
|
||||
<h2 id="org120cc2e"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org4c8802f" class="outline-2">
|
||||
<h2 id="org4c8802f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9d0f3b2" class="outline-3">
|
||||
<h3 id="org9d0f3b2"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org0b356e9" class="outline-3">
|
||||
<h3 id="org0b356e9"><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
|
||||
@ -1036,7 +1036,7 @@ 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="org571c2ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50fcdc6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bcb8b2" class="outline-4">
|
||||
<h4 id="org1bcb8b2"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org28ad637" class="outline-4">
|
||||
<h4 id="org28ad637"><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>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6e10b3" class="outline-4">
|
||||
<h4 id="orga6e10b3"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc4d31bd" class="outline-4">
|
||||
<h4 id="orgc4d31bd"><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> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6583c9" class="outline-4">
|
||||
<h4 id="orgb6583c9"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2cb18e1" class="outline-4">
|
||||
<h4 id="org2cb18e1"><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>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29399f0" class="outline-4">
|
||||
<h4 id="org29399f0"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6d30bcc" class="outline-4">
|
||||
<h4 id="org6d30bcc"><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.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org69f4876" class="outline-2">
|
||||
<h2 id="org69f4876"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org99da953" class="outline-2">
|
||||
<h2 id="org99da953"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org7a09553" class="outline-3">
|
||||
<h3 id="org7a09553"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org6d545f7" class="outline-3">
|
||||
<h3 id="org6d545f7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ 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="orgca9ba90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1050e74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ 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: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:46</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org882ba2c">1. Context</a>
|
||||
<li><a href="#orgf61a3d2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org549b6f8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgedb086e">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgcfeacc4">1.3. Access functions</a>
|
||||
<li><a href="#org523bc44">1.1. Data structure</a></li>
|
||||
<li><a href="#org07f0ad8">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org504f054">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe1ad06">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org1b76e81">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org85d655c">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org01e14f3">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org46220ca">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org2d791b9">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d62485">1.4. Test</a></li>
|
||||
<li><a href="#org3363604">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb0d329">2. Computation</a>
|
||||
<li><a href="#org46359ac">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org60e1799">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org482e14f">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgde991fa">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbe906c0">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9dd4302">2.1.3. Test</a></li>
|
||||
<li><a href="#org7b491fb">2.1.1. Get</a></li>
|
||||
<li><a href="#org2440930">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0bdb049">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbbe1c1">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org3d85f32">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org867b6b2">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbe2ba7c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4c1f267">2.2.3. Test</a></li>
|
||||
<li><a href="#org9a1bd5a">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbdf8fae">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1269458">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org754c1e0">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orge3c2f8c">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6ab105">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfa51823">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb0050e0">2.3.3. Test</a></li>
|
||||
<li><a href="#org748eb2f">2.3.1. Get</a></li>
|
||||
<li><a href="#org53e64df">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0a85b9a">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdaba3b5">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgd79fc62">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org696640e">2.4.1. Get</a></li>
|
||||
<li><a href="#org47f1772">2.4.2. Compute</a></li>
|
||||
<li><a href="#org1b476ef">2.4.3. Test</a></li>
|
||||
<li><a href="#org4295857">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf995cb1">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc7e3036">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga61cc3d">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org6d52f84">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org882ba2c" class="outline-2">
|
||||
<h2 id="org882ba2c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf61a3d2" class="outline-2">
|
||||
<h2 id="orgf61a3d2"><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:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org549b6f8" class="outline-3">
|
||||
<h3 id="org549b6f8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org523bc44" class="outline-3">
|
||||
<h3 id="org523bc44"><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">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedb086e" class="outline-3">
|
||||
<h3 id="orgedb086e"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org07f0ad8" class="outline-3">
|
||||
<h3 id="org07f0ad8"><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
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfeacc4" class="outline-3">
|
||||
<h3 id="orgcfeacc4"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org504f054" class="outline-3">
|
||||
<h3 id="org504f054"><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
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe1ad06" class="outline-4">
|
||||
<h4 id="orgfe1ad06"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org01e14f3" class="outline-4">
|
||||
<h4 id="org01e14f3"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b76e81" class="outline-4">
|
||||
<h4 id="org1b76e81"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org46220ca" class="outline-4">
|
||||
<h4 id="org46220ca"><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
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85d655c" class="outline-4">
|
||||
<h4 id="org85d655c"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org2d791b9" class="outline-4">
|
||||
<h4 id="org2d791b9"><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
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d62485" class="outline-3">
|
||||
<h3 id="org2d62485"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3363604" class="outline-3">
|
||||
<h3 id="org3363604"><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>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb0d329" class="outline-2">
|
||||
<h2 id="orgeb0d329"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org46359ac" class="outline-2">
|
||||
<h2 id="org46359ac"><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
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60e1799" class="outline-3">
|
||||
<h3 id="org60e1799"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org482e14f" class="outline-3">
|
||||
<h3 id="org482e14f"><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-orgde991fa" class="outline-4">
|
||||
<h4 id="orgde991fa"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7b491fb" class="outline-4">
|
||||
<h4 id="org7b491fb"><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>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe906c0" class="outline-4">
|
||||
<h4 id="orgbe906c0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2440930" class="outline-4">
|
||||
<h4 id="org2440930"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org803fbd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbfd4d6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dd4302" class="outline-4">
|
||||
<h4 id="org9dd4302"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0bdb049" class="outline-4">
|
||||
<h4 id="org0bdb049"><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>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbbe1c1" class="outline-3">
|
||||
<h3 id="orgdbbe1c1"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org3d85f32" class="outline-3">
|
||||
<h3 id="org3d85f32"><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
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org867b6b2" class="outline-4">
|
||||
<h4 id="org867b6b2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9a1bd5a" class="outline-4">
|
||||
<h4 id="org9a1bd5a"><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>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe2ba7c" class="outline-4">
|
||||
<h4 id="orgbe2ba7c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbdf8fae" class="outline-4">
|
||||
<h4 id="orgbdf8fae"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org807bb65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org769f9aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c1f267" class="outline-4">
|
||||
<h4 id="org4c1f267"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1269458" class="outline-4">
|
||||
<h4 id="org1269458"><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];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org754c1e0" class="outline-3">
|
||||
<h3 id="org754c1e0"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orge3c2f8c" class="outline-3">
|
||||
<h3 id="orge3c2f8c"><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-orgc6ab105" class="outline-4">
|
||||
<h4 id="orgc6ab105"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org748eb2f" class="outline-4">
|
||||
<h4 id="org748eb2f"><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>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa51823" class="outline-4">
|
||||
<h4 id="orgfa51823"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org53e64df" class="outline-4">
|
||||
<h4 id="org53e64df"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org9ae1953" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcae3df4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0050e0" class="outline-4">
|
||||
<h4 id="orgb0050e0"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org0a85b9a" class="outline-4">
|
||||
<h4 id="org0a85b9a"><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">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdaba3b5" class="outline-3">
|
||||
<h3 id="orgdaba3b5"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgd79fc62" class="outline-3">
|
||||
<h3 id="orgd79fc62"><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
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org696640e" class="outline-4">
|
||||
<h4 id="org696640e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org4295857" class="outline-4">
|
||||
<h4 id="org4295857"><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>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47f1772" class="outline-4">
|
||||
<h4 id="org47f1772"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf995cb1" class="outline-4">
|
||||
<h4 id="orgf995cb1"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgd03803b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89ec0b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b476ef" class="outline-4">
|
||||
<h4 id="org1b476ef"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgc7e3036" class="outline-4">
|
||||
<h4 id="orgc7e3036"><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];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga61cc3d" class="outline-3">
|
||||
<h3 id="orga61cc3d"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org6d52f84" class="outline-3">
|
||||
<h3 id="org6d52f84"><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: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<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>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org33fd8ac">-</a></li>
|
||||
<li><a href="#org5fc0be9">1. Decoding errors</a></li>
|
||||
<li><a href="#org589e2e7">2. Data structure in context</a></li>
|
||||
<li><a href="#orga44e3f8">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org3476b88">4. Get the error</a></li>
|
||||
<li><a href="#orgbe4ade8">5. Failing</a></li>
|
||||
<li><a href="#org6452959">6. Last error</a>
|
||||
<li><a href="#orgea197ad">-</a></li>
|
||||
<li><a href="#orgbdd0e95">1. Decoding errors</a></li>
|
||||
<li><a href="#org37f9b97">2. Data structure in context</a></li>
|
||||
<li><a href="#org8f7b215">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org2c462c7">4. Get the error</a></li>
|
||||
<li><a href="#org6830771">5. Failing</a></li>
|
||||
<li><a href="#org941876d">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org79e5da8">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org3b63903">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9f5b12">7. Helper functions for debugging</a>
|
||||
<li><a href="#org4a3271c">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orga031277">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org9c6fa71">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33fd8ac" class="outline-2">
|
||||
<h2 id="org33fd8ac">-</h2>
|
||||
<div class="outline-text-2" id="text-org33fd8ac">
|
||||
<div id="outline-container-orgea197ad" class="outline-2">
|
||||
<h2 id="orgea197ad">-</h2>
|
||||
<div class="outline-text-2" id="text-orgea197ad">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ 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="orgd897500"><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="orgf9e4906"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgdb1d827" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4043fa5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fc0be9" class="outline-2">
|
||||
<h2 id="org5fc0be9"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgbdd0e95" class="outline-2">
|
||||
<h2 id="orgbdd0e95"><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
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org589e2e7" class="outline-2">
|
||||
<h2 id="org589e2e7"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org37f9b97" class="outline-2">
|
||||
<h2 id="org37f9b97"><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
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga44e3f8" class="outline-2">
|
||||
<h2 id="orga44e3f8"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org8f7b215" class="outline-2">
|
||||
<h2 id="org8f7b215"><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>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3476b88" class="outline-2">
|
||||
<h2 id="org3476b88"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org2c462c7" class="outline-2">
|
||||
<h2 id="org2c462c7"><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
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbe4ade8" class="outline-2">
|
||||
<h2 id="orgbe4ade8"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org6830771" class="outline-2">
|
||||
<h2 id="org6830771"><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
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6452959" class="outline-2">
|
||||
<h2 id="org6452959"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org941876d" class="outline-2">
|
||||
<h2 id="org941876d"><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>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org79e5da8" class="outline-3">
|
||||
<h3 id="org79e5da8"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org3b63903" class="outline-3">
|
||||
<h3 id="org3b63903"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9f5b12" class="outline-2">
|
||||
<h2 id="orgd9f5b12"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org4a3271c" class="outline-2">
|
||||
<h2 id="org4a3271c"><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
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga031277" class="outline-3">
|
||||
<h3 id="orga031277"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org9c6fa71" class="outline-3">
|
||||
<h3 id="org9c6fa71"><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: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<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>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org30d0d07">1. Python</a>
|
||||
<li><a href="#orgf0ca6cc">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2d7adc">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org7c42dca">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1fd5590">2. Fortran</a>
|
||||
<li><a href="#orgc3bdebc">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9cdbe4">2.1. Checking errors</a></li>
|
||||
<li><a href="#org0d4ddc6">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgea6e8ac">2.1. Checking errors</a></li>
|
||||
<li><a href="#org1174a14">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30d0d07" class="outline-2">
|
||||
<h2 id="org30d0d07"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgf0ca6cc" class="outline-2">
|
||||
<h2 id="orgf0ca6cc"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd2d7adc" class="outline-3">
|
||||
<h3 id="orgd2d7adc"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org7c42dca" class="outline-3">
|
||||
<h3 id="org7c42dca"><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
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fd5590" class="outline-2">
|
||||
<h2 id="org1fd5590"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgc3bdebc" class="outline-2">
|
||||
<h2 id="orgc3bdebc"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb9cdbe4" class="outline-3">
|
||||
<h3 id="orgb9cdbe4"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgea6e8ac" class="outline-3">
|
||||
<h3 id="orgea6e8ac"><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
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org7a2689d"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orge3cf8cb"><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>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d4ddc6" class="outline-3">
|
||||
<h3 id="org0d4ddc6"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org1174a14" class="outline-3">
|
||||
<h3 id="org1174a14"><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
|
||||
@ -781,7 +781,7 @@ 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: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:46 -->
|
||||
<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>
|
||||
@ -333,44 +333,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge4f763b">1. Context</a>
|
||||
<li><a href="#org3d5b7ca">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8dd23bc">1.1. Data structure</a></li>
|
||||
<li><a href="#org3fb5504">1.2. Access functions</a></li>
|
||||
<li><a href="#org444943c">1.1. Data structure</a></li>
|
||||
<li><a href="#org644a9d8">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org57d4493">2. Computation</a>
|
||||
<li><a href="#orgc4f5ab0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb77084b">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgc0f9ca4">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org32af586">2.1.1. Get</a></li>
|
||||
<li><a href="#org3a385d7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org57b1220">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org611c3d2">2.1.4. Test</a></li>
|
||||
<li><a href="#org885e871">2.1.1. Get</a></li>
|
||||
<li><a href="#org7ee349d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga21c37d">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org0f8c4b2">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb437b8e">2.2. Potential energy</a>
|
||||
<li><a href="#org77155de">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4386a2">2.2.1. Get</a></li>
|
||||
<li><a href="#org43df1d2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org99ae720">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org6868d96">2.2.4. Test</a></li>
|
||||
<li><a href="#org8b7d782">2.2.1. Get</a></li>
|
||||
<li><a href="#org60a7df2">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf29805f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org7dcb710">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8414bec">2.3. Local energy</a>
|
||||
<li><a href="#org7e4b56e">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4ada97b">2.3.1. Get</a></li>
|
||||
<li><a href="#org4158e77">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge19ad3c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgbb22adc">2.3.4. Test</a></li>
|
||||
<li><a href="#org1361672">2.3.1. Get</a></li>
|
||||
<li><a href="#org63f5983">2.3.2. Provide</a></li>
|
||||
<li><a href="#org90faca2">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org57ad4e4">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org921ab79">2.4. Drift vector</a>
|
||||
<li><a href="#org77dfcf6">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org3c94d3e">2.4.1. Get</a></li>
|
||||
<li><a href="#org01b0038">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgb22dc72">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge177826">2.4.4. Test</a></li>
|
||||
<li><a href="#org39d0744">2.4.1. Get</a></li>
|
||||
<li><a href="#org7c3ea56">2.4.2. Provide</a></li>
|
||||
<li><a href="#org86baef0">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge4c6840">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4f763b" class="outline-2">
|
||||
<h2 id="orge4f763b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3d5b7ca" class="outline-2">
|
||||
<h2 id="org3d5b7ca"><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:
|
||||
@ -453,8 +453,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dd23bc" class="outline-3">
|
||||
<h3 id="org8dd23bc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org444943c" class="outline-3">
|
||||
<h3 id="org444943c"><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> {
|
||||
@ -488,8 +488,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fb5504" class="outline-3">
|
||||
<h3 id="org3fb5504"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org644a9d8" class="outline-3">
|
||||
<h3 id="org644a9d8"><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
|
||||
@ -504,12 +504,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57d4493" class="outline-2">
|
||||
<h2 id="org57d4493"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc4f5ab0" class="outline-2">
|
||||
<h2 id="orgc4f5ab0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb77084b" class="outline-3">
|
||||
<h3 id="orgb77084b"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgc0f9ca4" class="outline-3">
|
||||
<h3 id="orgc0f9ca4"><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:
|
||||
@ -533,8 +533,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32af586" class="outline-4">
|
||||
<h4 id="org32af586"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org885e871" class="outline-4">
|
||||
<h4 id="org885e871"><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>);
|
||||
@ -543,14 +543,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a385d7" class="outline-4">
|
||||
<h4 id="org3a385d7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7ee349d" class="outline-4">
|
||||
<h4 id="org7ee349d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57b1220" class="outline-4">
|
||||
<h4 id="org57b1220"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orga21c37d" class="outline-4">
|
||||
<h4 id="orga21c37d"><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="orgd66482f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd736ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -779,12 +779,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org611c3d2" class="outline-4">
|
||||
<h4 id="org611c3d2"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org0f8c4b2" class="outline-4">
|
||||
<h4 id="org0f8c4b2"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb437b8e" class="outline-3">
|
||||
<h3 id="orgb437b8e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org77155de" class="outline-3">
|
||||
<h3 id="org77155de"><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
|
||||
@ -820,8 +820,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4386a2" class="outline-4">
|
||||
<h4 id="orgb4386a2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8b7d782" class="outline-4">
|
||||
<h4 id="org8b7d782"><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>);
|
||||
@ -830,14 +830,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43df1d2" class="outline-4">
|
||||
<h4 id="org43df1d2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org60a7df2" class="outline-4">
|
||||
<h4 id="org60a7df2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99ae720" class="outline-4">
|
||||
<h4 id="org99ae720"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgf29805f" class="outline-4">
|
||||
<h4 id="orgf29805f"><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="org318fe71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org351d83c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6868d96" class="outline-4">
|
||||
<h4 id="org6868d96"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org7dcb710" class="outline-4">
|
||||
<h4 id="org7dcb710"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8414bec" class="outline-3">
|
||||
<h3 id="org8414bec"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org7e4b56e" class="outline-3">
|
||||
<h3 id="org7e4b56e"><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.
|
||||
@ -983,8 +983,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4ada97b" class="outline-4">
|
||||
<h4 id="org4ada97b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1361672" class="outline-4">
|
||||
<h4 id="org1361672"><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>);
|
||||
@ -993,14 +993,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4158e77" class="outline-4">
|
||||
<h4 id="org4158e77"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org63f5983" class="outline-4">
|
||||
<h4 id="org63f5983"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge19ad3c" class="outline-4">
|
||||
<h4 id="orge19ad3c"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org90faca2" class="outline-4">
|
||||
<h4 id="org90faca2"><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="org44aa272" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1293c72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1096,12 +1096,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb22adc" class="outline-4">
|
||||
<h4 id="orgbb22adc"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org57ad4e4" class="outline-4">
|
||||
<h4 id="org57ad4e4"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org921ab79" class="outline-3">
|
||||
<h3 id="org921ab79"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org77dfcf6" class="outline-3">
|
||||
<h3 id="org77dfcf6"><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
|
||||
@ -1115,8 +1115,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c94d3e" class="outline-4">
|
||||
<h4 id="org3c94d3e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org39d0744" class="outline-4">
|
||||
<h4 id="org39d0744"><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>);
|
||||
@ -1125,14 +1125,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01b0038" class="outline-4">
|
||||
<h4 id="org01b0038"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org7c3ea56" class="outline-4">
|
||||
<h4 id="org7c3ea56"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb22dc72" class="outline-4">
|
||||
<h4 id="orgb22dc72"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org86baef0" class="outline-4">
|
||||
<h4 id="org86baef0"><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="org91467cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd88c36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,15 +1353,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge177826" class="outline-4">
|
||||
<h4 id="orge177826"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orge4c6840" class="outline-4">
|
||||
<h4 id="orge4c6840"><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: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:46</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<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>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org418c39a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org5422bb4">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orga52ce05">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgfe3c64f">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org4293753">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6b47f95">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2a01120">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orga2414d0">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org418c39a" class="outline-2">
|
||||
<h2 id="org418c39a"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org4293753" class="outline-2">
|
||||
<h2 id="org4293753"><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
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5422bb4" class="outline-2">
|
||||
<h2 id="org5422bb4"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org6b47f95" class="outline-2">
|
||||
<h2 id="org6b47f95"><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
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga52ce05" class="outline-2">
|
||||
<h2 id="orga52ce05"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org2a01120" class="outline-2">
|
||||
<h2 id="org2a01120"><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
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfe3c64f" class="outline-2">
|
||||
<h2 id="orgfe3c64f"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orga2414d0" class="outline-2">
|
||||
<h2 id="orga2414d0"><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
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<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>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org264375e">1. Context</a>
|
||||
<li><a href="#org7c55203">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4271b28">1.1. Data structure</a></li>
|
||||
<li><a href="#org98a36be">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org89fb8ee">1.3. Access functions</a>
|
||||
<li><a href="#org914da0e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeb2bc7a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgcf4e375">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org59214af">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org7b9cb26">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e85c15">1.4. Update</a>
|
||||
<li><a href="#org49809c6">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgf98e4df">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org3eb5731">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f4ff84">2. Computation</a>
|
||||
<li><a href="#org569361c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge7daed9">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org8dae815">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgfea25ea">2.1.1. Get</a></li>
|
||||
<li><a href="#org03961c9">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga0ba59a">2.1.3. Compute</a></li>
|
||||
<li><a href="#org6313c89">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgff8f698">2.1.1. Get</a></li>
|
||||
<li><a href="#org11423f9">2.1.2. Provide</a></li>
|
||||
<li><a href="#org155ad15">2.1.3. Compute</a></li>
|
||||
<li><a href="#org064f8c9">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a325ef">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org079bf4c">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org9ee4fee">2.2.1. Get</a></li>
|
||||
<li><a href="#org858a5ee">2.2.2. Provide</a></li>
|
||||
<li><a href="#org23f815c">2.2.3. Compute</a></li>
|
||||
<li><a href="#org254f7a9">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org2f1928b">2.2.1. Get</a></li>
|
||||
<li><a href="#org789ecd2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1be3bae">2.2.3. Compute</a></li>
|
||||
<li><a href="#orga6b4d5f">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7540176">2.3. Test</a></li>
|
||||
<li><a href="#org9d0978e">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org264375e" class="outline-2">
|
||||
<h2 id="org264375e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7c55203" class="outline-2">
|
||||
<h2 id="org7c55203"><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:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4271b28" class="outline-3">
|
||||
<h3 id="org4271b28"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org914da0e" class="outline-3">
|
||||
<h3 id="org914da0e"><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> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98a36be" class="outline-3">
|
||||
<h3 id="org98a36be"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgeb2bc7a" class="outline-3">
|
||||
<h3 id="orgeb2bc7a"><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
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89fb8ee" class="outline-3">
|
||||
<h3 id="org89fb8ee"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgcf4e375" class="outline-3">
|
||||
<h3 id="orgcf4e375"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59214af" class="outline-4">
|
||||
<h4 id="org59214af"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org7b9cb26" class="outline-4">
|
||||
<h4 id="org7b9cb26"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e85c15" class="outline-3">
|
||||
<h3 id="org6e85c15"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org49809c6" class="outline-3">
|
||||
<h3 id="org49809c6"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf98e4df" class="outline-4">
|
||||
<h4 id="orgf98e4df"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org3eb5731" class="outline-4">
|
||||
<h4 id="org3eb5731"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f4ff84" class="outline-2">
|
||||
<h2 id="org2f4ff84"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org569361c" class="outline-2">
|
||||
<h2 id="org569361c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge7daed9" class="outline-3">
|
||||
<h3 id="orge7daed9"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org8dae815" class="outline-3">
|
||||
<h3 id="org8dae815"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgfea25ea" class="outline-4">
|
||||
<h4 id="orgfea25ea"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgff8f698" class="outline-4">
|
||||
<h4 id="orgff8f698"><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>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03961c9" class="outline-4">
|
||||
<h4 id="org03961c9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org11423f9" class="outline-4">
|
||||
<h4 id="org11423f9"><span class="section-number-4">2.1.2</span> Provide</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_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0ba59a" class="outline-4">
|
||||
<h4 id="orga0ba59a"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org155ad15" class="outline-4">
|
||||
<h4 id="org155ad15"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org911d06b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50219d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6313c89" class="outline-4">
|
||||
<h4 id="org6313c89"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org064f8c9" class="outline-4">
|
||||
<h4 id="org064f8c9"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a325ef" class="outline-3">
|
||||
<h3 id="org7a325ef"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org079bf4c" class="outline-3">
|
||||
<h3 id="org079bf4c"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org9ee4fee" class="outline-4">
|
||||
<h4 id="org9ee4fee"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2f1928b" class="outline-4">
|
||||
<h4 id="org2f1928b"><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>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org858a5ee" class="outline-4">
|
||||
<h4 id="org858a5ee"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org789ecd2" class="outline-4">
|
||||
<h4 id="org789ecd2"><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_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23f815c" class="outline-4">
|
||||
<h4 id="org23f815c"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org1be3bae" class="outline-4">
|
||||
<h4 id="org1be3bae"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9e21d8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f34b44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org254f7a9" class="outline-4">
|
||||
<h4 id="org254f7a9"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orga6b4d5f" class="outline-4">
|
||||
<h4 id="orga6b4d5f"><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
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7540176" class="outline-3">
|
||||
<h3 id="org7540176"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org9d0978e" class="outline-3">
|
||||
<h3 id="org9d0978e"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org97f934b">1. Context</a>
|
||||
<li><a href="#org76003d6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org140ad80">1.1. Data structure</a></li>
|
||||
<li><a href="#org56e84f9">1.2. Access functions</a></li>
|
||||
<li><a href="#org6e1e5a3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4dc5991">1.4. Test</a></li>
|
||||
<li><a href="#orgd3d47b5">1.1. Data structure</a></li>
|
||||
<li><a href="#org6ee8f01">1.2. Access functions</a></li>
|
||||
<li><a href="#org5d130bc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0e5a198">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga153a03">2. Computation</a>
|
||||
<li><a href="#org73bced7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6f83c50">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org7379bbb">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc21fa86">2.1.1. Get</a></li>
|
||||
<li><a href="#org923f228">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbf71a43">2.1.3. Test</a></li>
|
||||
<li><a href="#org8e7fc3b">2.1.1. Get</a></li>
|
||||
<li><a href="#org1894049">2.1.2. Compute</a></li>
|
||||
<li><a href="#org497a0a2">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga6186bd">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org3849bdc">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0cd81ec">2.2.1. Get</a></li>
|
||||
<li><a href="#org7041bfe">2.2.2. Compute</a></li>
|
||||
<li><a href="#org356bdfb">2.2.3. Test</a></li>
|
||||
<li><a href="#org81a0ff7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc62d862">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9280072">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97f934b" class="outline-2">
|
||||
<h2 id="org97f934b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org76003d6" class="outline-2">
|
||||
<h2 id="org76003d6"><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:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org140ad80" class="outline-3">
|
||||
<h3 id="org140ad80"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd3d47b5" class="outline-3">
|
||||
<h3 id="orgd3d47b5"><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> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56e84f9" class="outline-3">
|
||||
<h3 id="org56e84f9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6ee8f01" class="outline-3">
|
||||
<h3 id="org6ee8f01"><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
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e1e5a3" class="outline-3">
|
||||
<h3 id="org6e1e5a3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5d130bc" class="outline-3">
|
||||
<h3 id="org5d130bc"><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
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dc5991" class="outline-3">
|
||||
<h3 id="org4dc5991"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org0e5a198" class="outline-3">
|
||||
<h3 id="org0e5a198"><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;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga153a03" class="outline-2">
|
||||
<h2 id="orga153a03"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org73bced7" class="outline-2">
|
||||
<h2 id="org73bced7"><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
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f83c50" class="outline-3">
|
||||
<h3 id="org6f83c50"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org7379bbb" class="outline-3">
|
||||
<h3 id="org7379bbb"><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-orgc21fa86" class="outline-4">
|
||||
<h4 id="orgc21fa86"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8e7fc3b" class="outline-4">
|
||||
<h4 id="org8e7fc3b"><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>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org923f228" class="outline-4">
|
||||
<h4 id="org923f228"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org1894049" class="outline-4">
|
||||
<h4 id="org1894049"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7b225c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39f96c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf71a43" class="outline-4">
|
||||
<h4 id="orgbf71a43"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org497a0a2" class="outline-4">
|
||||
<h4 id="org497a0a2"><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>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6186bd" class="outline-3">
|
||||
<h3 id="orga6186bd"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org3849bdc" class="outline-3">
|
||||
<h3 id="org3849bdc"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cd81ec" class="outline-4">
|
||||
<h4 id="org0cd81ec"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org81a0ff7" class="outline-4">
|
||||
<h4 id="org81a0ff7"><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>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7041bfe" class="outline-4">
|
||||
<h4 id="org7041bfe"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc62d862" class="outline-4">
|
||||
<h4 id="orgc62d862"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org58ab487" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda20907" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org356bdfb" class="outline-4">
|
||||
<h4 id="org356bdfb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org9280072" class="outline-4">
|
||||
<h4 id="org9280072"><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>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<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>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb505ae2">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org899b2fc">2. Precision</a></li>
|
||||
<li><a href="#org44473be">3. Range</a></li>
|
||||
<li><a href="#orgc6b22f9">4. Helper functions</a></li>
|
||||
<li><a href="#org2d20cda">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org70937ca">2. Precision</a></li>
|
||||
<li><a href="#orgb9edf9f">3. Range</a></li>
|
||||
<li><a href="#org4684e71">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb505ae2" class="outline-2">
|
||||
<h2 id="orgb505ae2"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org2d20cda" class="outline-2">
|
||||
<h2 id="org2d20cda"><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
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org6aa1699" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6048e17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org899b2fc" class="outline-2">
|
||||
<h2 id="org899b2fc"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org70937ca" class="outline-2">
|
||||
<h2 id="org70937ca"><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
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44473be" class="outline-2">
|
||||
<h2 id="org44473be"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgb9edf9f" class="outline-2">
|
||||
<h2 id="orgb9edf9f"><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
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc6b22f9" class="outline-2">
|
||||
<h2 id="orgc6b22f9"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org4684e71" class="outline-2">
|
||||
<h2 id="org4684e71"><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.
|
||||
@ -581,7 +581,7 @@ 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: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:45 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org13504a6">1. Context</a>
|
||||
<li><a href="#org26dd54f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga8fa643">1.1. Data structure</a></li>
|
||||
<li><a href="#org201aa4a">1.2. Access functions</a>
|
||||
<li><a href="#org36b5b54">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb8abac4">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2a9d513">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org3d6363e">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org22ba627">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgc4ca75e">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf02dc97">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfa7a9ef">1.4. Test</a></li>
|
||||
<li><a href="#org81475bb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org85fe86c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13504a6" class="outline-2">
|
||||
<h2 id="org13504a6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org26dd54f" class="outline-2">
|
||||
<h2 id="org26dd54f"><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:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8fa643" class="outline-3">
|
||||
<h3 id="orga8fa643"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org36b5b54" class="outline-3">
|
||||
<h3 id="org36b5b54"><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> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org201aa4a" class="outline-3">
|
||||
<h3 id="org201aa4a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb8abac4" class="outline-3">
|
||||
<h3 id="orgb8abac4"><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
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a9d513" class="outline-4">
|
||||
<h4 id="org2a9d513"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org22ba627" class="outline-4">
|
||||
<h4 id="org22ba627"><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.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d6363e" class="outline-4">
|
||||
<h4 id="org3d6363e"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgc4ca75e" class="outline-4">
|
||||
<h4 id="orgc4ca75e"><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).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf02dc97" class="outline-3">
|
||||
<h3 id="orgf02dc97"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org81475bb" class="outline-3">
|
||||
<h3 id="org81475bb"><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
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfa7a9ef" class="outline-3">
|
||||
<h3 id="orgfa7a9ef"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org85fe86c" class="outline-3">
|
||||
<h3 id="org85fe86c"><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>*/
|
||||
@ -695,7 +695,7 @@ 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: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:45</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:46 -->
|
||||
<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>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9f0c689">1. Headers</a></li>
|
||||
<li><a href="#org2cbdae3">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org0e2dab6">1. Headers</a></li>
|
||||
<li><a href="#orga58a643">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd92c0fe">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org33d25af">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org80cb8d9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfa5431c">2.1.2. C header</a></li>
|
||||
<li><a href="#org416f494">2.1.3. C source</a></li>
|
||||
<li><a href="#org3763ab1">2.1.4. Performance</a></li>
|
||||
<li><a href="#org8569ef1">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga965070">2.1.2. C header</a></li>
|
||||
<li><a href="#orgcb7b9e8">2.1.3. C source</a></li>
|
||||
<li><a href="#orgc1ecfa9">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f8143f">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgcda435a">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org4a01eea">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org9027818">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org366479a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdde0f9b">3.1.2. C header</a></li>
|
||||
<li><a href="#org4669635">3.1.3. C source</a></li>
|
||||
<li><a href="#org50e1a5c">3.1.4. Performance</a></li>
|
||||
<li><a href="#org21e4897">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga9b432b">3.1.2. C header</a></li>
|
||||
<li><a href="#org553e207">3.1.3. C source</a></li>
|
||||
<li><a href="#org3510c58">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87715a1">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgd81e25f">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org96cbe41">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org3fcae9d">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org310185b">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orge2285d3">4.1.2. C header</a></li>
|
||||
<li><a href="#org8aabcee">4.1.3. C source</a></li>
|
||||
<li><a href="#org6873f57">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org7fd5784">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb95b5e7">4.1.2. C header</a></li>
|
||||
<li><a href="#orgc7a0934">4.1.3. C source</a></li>
|
||||
<li><a href="#orgf8ecf6b">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41e74da">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orge6ad48a">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org694aec8">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orga2a86e4">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1340683">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orge4ab2f6">5.1.2. C header</a></li>
|
||||
<li><a href="#org236d8d5">5.1.3. C source</a></li>
|
||||
<li><a href="#org18b1695">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgc4fc0f7">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org2ed7d76">5.1.2. C header</a></li>
|
||||
<li><a href="#org11c5f09">5.1.3. C source</a></li>
|
||||
<li><a href="#org31c2dca">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c7fd55">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org9317d65">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd5cddf">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgd146775">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org73fe3fb">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org81e8e18">6.1.2. C header</a></li>
|
||||
<li><a href="#org10967f7">6.1.3. C source</a></li>
|
||||
<li><a href="#org5e1ddc5">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org0d5ecb3">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org0ac85e7">6.1.2. C header</a></li>
|
||||
<li><a href="#org478d734">6.1.3. C source</a></li>
|
||||
<li><a href="#org681d8b8">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeadcac5">7. Helper Functions</a>
|
||||
<li><a href="#orgf8a2b7b">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3707e05">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgc564d8c">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0b871a2">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orga2509a8">7.1.2. C header</a></li>
|
||||
<li><a href="#org232f9a9">7.1.3. C source</a></li>
|
||||
<li><a href="#org5427ef1">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgf98eede">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org80d910f">7.1.2. C header</a></li>
|
||||
<li><a href="#org8ecf747">7.1.3. C source</a></li>
|
||||
<li><a href="#org5186785">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org757cd66">8. End of files</a></li>
|
||||
<li><a href="#orgc434df2">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f0c689" class="outline-2">
|
||||
<h2 id="org9f0c689"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org0e2dab6" class="outline-2">
|
||||
<h2 id="org0e2dab6"><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>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cbdae3" class="outline-2">
|
||||
<h2 id="org2cbdae3"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orga58a643" class="outline-2">
|
||||
<h2 id="orga58a643"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd92c0fe" class="outline-3">
|
||||
<h3 id="orgd92c0fe"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org33d25af" class="outline-3">
|
||||
<h3 id="org33d25af"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org16097dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf416781" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80cb8d9" class="outline-4">
|
||||
<h4 id="org80cb8d9"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8569ef1" class="outline-4">
|
||||
<h4 id="org8569ef1"><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>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa5431c" class="outline-4">
|
||||
<h4 id="orgfa5431c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga965070" class="outline-4">
|
||||
<h4 id="orga965070"><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_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org416f494" class="outline-4">
|
||||
<h4 id="org416f494"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgcb7b9e8" class="outline-4">
|
||||
<h4 id="orgcb7b9e8"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3763ab1" class="outline-4">
|
||||
<h4 id="org3763ab1"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc1ecfa9" class="outline-4">
|
||||
<h4 id="orgc1ecfa9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f8143f" class="outline-2">
|
||||
<h2 id="org2f8143f"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgcda435a" class="outline-2">
|
||||
<h2 id="orgcda435a"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4a01eea" class="outline-3">
|
||||
<h3 id="org4a01eea"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org9027818" class="outline-3">
|
||||
<h3 id="org9027818"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org261d481" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc9ecb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org366479a" class="outline-4">
|
||||
<h4 id="org366479a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org21e4897" class="outline-4">
|
||||
<h4 id="org21e4897"><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>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdde0f9b" class="outline-4">
|
||||
<h4 id="orgdde0f9b"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga9b432b" class="outline-4">
|
||||
<h4 id="orga9b432b"><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_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4669635" class="outline-4">
|
||||
<h4 id="org4669635"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org553e207" class="outline-4">
|
||||
<h4 id="org553e207"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50e1a5c" class="outline-4">
|
||||
<h4 id="org50e1a5c"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3510c58" class="outline-4">
|
||||
<h4 id="org3510c58"><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 most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87715a1" class="outline-2">
|
||||
<h2 id="org87715a1"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgd81e25f" class="outline-2">
|
||||
<h2 id="orgd81e25f"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org96cbe41" class="outline-3">
|
||||
<h3 id="org96cbe41"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org3fcae9d" class="outline-3">
|
||||
<h3 id="org3fcae9d"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org439f50b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9223e50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org310185b" class="outline-4">
|
||||
<h4 id="org310185b"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7fd5784" class="outline-4">
|
||||
<h4 id="org7fd5784"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2285d3" class="outline-4">
|
||||
<h4 id="orge2285d3"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb95b5e7" class="outline-4">
|
||||
<h4 id="orgb95b5e7"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aabcee" class="outline-4">
|
||||
<h4 id="org8aabcee"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc7a0934" class="outline-4">
|
||||
<h4 id="orgc7a0934"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6873f57" class="outline-4">
|
||||
<h4 id="org6873f57"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf8ecf6b" class="outline-4">
|
||||
<h4 id="orgf8ecf6b"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41e74da" class="outline-2">
|
||||
<h2 id="org41e74da"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orge6ad48a" class="outline-2">
|
||||
<h2 id="orge6ad48a"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org694aec8" class="outline-3">
|
||||
<h3 id="org694aec8"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orga2a86e4" class="outline-3">
|
||||
<h3 id="orga2a86e4"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org58f7632" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org605b396" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1340683" class="outline-4">
|
||||
<h4 id="org1340683"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc4fc0f7" class="outline-4">
|
||||
<h4 id="orgc4fc0f7"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4ab2f6" class="outline-4">
|
||||
<h4 id="orge4ab2f6"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2ed7d76" class="outline-4">
|
||||
<h4 id="org2ed7d76"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org236d8d5" class="outline-4">
|
||||
<h4 id="org236d8d5"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org11c5f09" class="outline-4">
|
||||
<h4 id="org11c5f09"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18b1695" class="outline-4">
|
||||
<h4 id="org18b1695"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org31c2dca" class="outline-4">
|
||||
<h4 id="org31c2dca"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c7fd55" class="outline-2">
|
||||
<h2 id="org5c7fd55"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org9317d65" class="outline-2">
|
||||
<h2 id="org9317d65"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-orgbd5cddf" class="outline-3">
|
||||
<h3 id="orgbd5cddf"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgd146775" class="outline-3">
|
||||
<h3 id="orgd146775"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orge1b51c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97dd8ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org73fe3fb" class="outline-4">
|
||||
<h4 id="org73fe3fb"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0d5ecb3" class="outline-4">
|
||||
<h4 id="org0d5ecb3"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81e8e18" class="outline-4">
|
||||
<h4 id="org81e8e18"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0ac85e7" class="outline-4">
|
||||
<h4 id="org0ac85e7"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10967f7" class="outline-4">
|
||||
<h4 id="org10967f7"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org478d734" class="outline-4">
|
||||
<h4 id="org478d734"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e1ddc5" class="outline-4">
|
||||
<h4 id="org5e1ddc5"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org681d8b8" class="outline-4">
|
||||
<h4 id="org681d8b8"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeadcac5" class="outline-2">
|
||||
<h2 id="orgeadcac5"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgf8a2b7b" class="outline-2">
|
||||
<h2 id="orgf8a2b7b"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3707e05" class="outline-3">
|
||||
<h3 id="org3707e05"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgc564d8c" class="outline-3">
|
||||
<h3 id="orgc564d8c"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org3079b4e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b003cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0b871a2" class="outline-4">
|
||||
<h4 id="org0b871a2"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf98eede" class="outline-4">
|
||||
<h4 id="orgf98eede"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2509a8" class="outline-4">
|
||||
<h4 id="orga2509a8"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org80d910f" class="outline-4">
|
||||
<h4 id="org80d910f"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org232f9a9" class="outline-4">
|
||||
<h4 id="org232f9a9"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8ecf747" class="outline-4">
|
||||
<h4 id="org8ecf747"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5427ef1" class="outline-4">
|
||||
<h4 id="org5427ef1"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5186785" class="outline-4">
|
||||
<h4 id="org5186785"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org757cd66" class="outline-2">
|
||||
<h2 id="org757cd66"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgc434df2" class="outline-2">
|
||||
<h2 id="orgc434df2"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<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);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:46</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:46 -->
|
||||
<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>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd08e73d">1. CHBrClF</a>
|
||||
<li><a href="#orgabd7408">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org1d4d620">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org33ada27">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org4d60239">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2c51a6b">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgc79800d">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8f6d1ad">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org38ba96d">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org6b36eee">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce08f40">2. N2</a>
|
||||
<li><a href="#org60d63f2">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org76e68d7">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org605a80a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orge8e9f50">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org3583d69">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga566459">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7ee835f">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd08e73d" class="outline-2">
|
||||
<h2 id="orgd08e73d"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgabd7408" class="outline-2">
|
||||
<h2 id="orgabd7408"><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,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1d4d620" class="outline-3">
|
||||
<h3 id="org1d4d620"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc79800d" class="outline-3">
|
||||
<h3 id="orgc79800d"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33ada27" class="outline-3">
|
||||
<h3 id="org33ada27"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org8f6d1ad" class="outline-3">
|
||||
<h3 id="org8f6d1ad"><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
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d60239" class="outline-3">
|
||||
<h3 id="org4d60239"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org38ba96d" class="outline-3">
|
||||
<h3 id="org38ba96d"><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)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c51a6b" class="outline-3">
|
||||
<h3 id="org2c51a6b"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org6b36eee" class="outline-3">
|
||||
<h3 id="org6b36eee"><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.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce08f40" class="outline-2">
|
||||
<h2 id="orgce08f40"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org60d63f2" class="outline-2">
|
||||
<h2 id="org60d63f2"><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
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76e68d7" class="outline-3">
|
||||
<h3 id="org76e68d7"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org3583d69" class="outline-3">
|
||||
<h3 id="org3583d69"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org605a80a" class="outline-3">
|
||||
<h3 id="org605a80a"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orga566459" class="outline-3">
|
||||
<h3 id="orga566459"><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.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8e9f50" class="outline-3">
|
||||
<h3 id="orge8e9f50"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org7ee835f" class="outline-3">
|
||||
<h3 id="org7ee835f"><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
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:46</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:46 -->
|
||||
<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>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org19caae5">1. Local functions</a>
|
||||
<li><a href="#org73a9634">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org51133f9">1.1. Open file</a></li>
|
||||
<li><a href="#org603f22a">1.2. Electron</a></li>
|
||||
<li><a href="#orgbbfe2d7">1.3. Nucleus</a>
|
||||
<li><a href="#org4e9d253">1.1. Open file</a></li>
|
||||
<li><a href="#orgc39411e">1.2. Electron</a></li>
|
||||
<li><a href="#org6725440">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org46a34d9">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org3c9f4df">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgd53cf81">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org2de3cdf">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgbc4b72d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4a3bdf6">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80ffb6d">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orga977f65">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org4de2886">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgae2b3ef">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org2a29939">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org16597b6">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org0c0578d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org0fc75bd">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org7f805e2">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org27f529a">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgcec8edb">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf0a5fea">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org968c281">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org5e0b392">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org9fe110e">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga0acf96">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgb6bc150">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgbe15332">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orga225557">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgfb579d2">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org065425a">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org5947ee6">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org2f23b15">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgba7bee4">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org9e9aabf">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgeb9ab7f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org2f2f3b5">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc8ba52b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgdf9df8c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc52fd77">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b01192">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgfb5c04f">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org3565968">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org8f0a0aa">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org8606c67">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org23144dc">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaafffd4">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org7ebc0a9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee0d3a3">2. Read everything</a></li>
|
||||
<li><a href="#org30a46bb">3. Test</a>
|
||||
<li><a href="#org959c8b2">2. Read everything</a></li>
|
||||
<li><a href="#org787eecf">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org3e6800e">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgf65c503">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org71ca084">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org386706d">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org67dee18">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org23c23fc">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org974ca1f">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgb89ffde">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19caae5" class="outline-2">
|
||||
<h2 id="org19caae5"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org73a9634" class="outline-2">
|
||||
<h2 id="org73a9634"><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
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51133f9" class="outline-3">
|
||||
<h3 id="org51133f9"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org4e9d253" class="outline-3">
|
||||
<h3 id="org4e9d253"><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
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org603f22a" class="outline-3">
|
||||
<h3 id="org603f22a"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgc39411e" class="outline-3">
|
||||
<h3 id="orgc39411e"><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.
|
||||
@ -481,8 +481,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbfe2d7" class="outline-3">
|
||||
<h3 id="orgbbfe2d7"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org6725440" class="outline-3">
|
||||
<h3 id="org6725440"><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.
|
||||
@ -502,8 +502,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46a34d9" class="outline-4">
|
||||
<h4 id="org46a34d9"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org2de3cdf" class="outline-4">
|
||||
<h4 id="org2de3cdf"><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;
|
||||
@ -526,8 +526,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c9f4df" class="outline-4">
|
||||
<h4 id="org3c9f4df"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgbc4b72d" class="outline-4">
|
||||
<h4 id="orgbc4b72d"><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">{
|
||||
@ -567,8 +567,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd53cf81" class="outline-4">
|
||||
<h4 id="orgd53cf81"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org4a3bdf6" class="outline-4">
|
||||
<h4 id="org4a3bdf6"><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
|
||||
@ -623,8 +623,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80ffb6d" class="outline-3">
|
||||
<h3 id="org80ffb6d"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orga977f65" class="outline-3">
|
||||
<h3 id="orga977f65"><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.
|
||||
@ -650,8 +650,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4de2886" class="outline-4">
|
||||
<h4 id="org4de2886"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgb6bc150" class="outline-4">
|
||||
<h4 id="orgb6bc150"><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
|
||||
@ -682,8 +682,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae2b3ef" class="outline-4">
|
||||
<h4 id="orgae2b3ef"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgbe15332" class="outline-4">
|
||||
<h4 id="orgbe15332"><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;
|
||||
@ -707,8 +707,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a29939" class="outline-4">
|
||||
<h4 id="org2a29939"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orga225557" class="outline-4">
|
||||
<h4 id="orga225557"><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;
|
||||
@ -732,8 +732,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16597b6" class="outline-4">
|
||||
<h4 id="org16597b6"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgfb579d2" class="outline-4">
|
||||
<h4 id="orgfb579d2"><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;
|
||||
@ -757,8 +757,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c0578d" class="outline-4">
|
||||
<h4 id="org0c0578d"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org065425a" class="outline-4">
|
||||
<h4 id="org065425a"><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">{
|
||||
@ -838,8 +838,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fc75bd" class="outline-4">
|
||||
<h4 id="org0fc75bd"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org5947ee6" class="outline-4">
|
||||
<h4 id="org5947ee6"><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">{
|
||||
@ -924,8 +924,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f805e2" class="outline-4">
|
||||
<h4 id="org7f805e2"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org2f23b15" class="outline-4">
|
||||
<h4 id="org2f23b15"><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">{
|
||||
@ -970,8 +970,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27f529a" class="outline-4">
|
||||
<h4 id="org27f529a"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgba7bee4" class="outline-4">
|
||||
<h4 id="orgba7bee4"><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">{
|
||||
@ -1055,8 +1055,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcec8edb" class="outline-4">
|
||||
<h4 id="orgcec8edb"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org9e9aabf" class="outline-4">
|
||||
<h4 id="org9e9aabf"><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">{
|
||||
@ -1136,8 +1136,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0a5fea" class="outline-4">
|
||||
<h4 id="orgf0a5fea"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgeb9ab7f" class="outline-4">
|
||||
<h4 id="orgeb9ab7f"><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">{
|
||||
@ -1182,8 +1182,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org968c281" class="outline-4">
|
||||
<h4 id="org968c281"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org2f2f3b5" class="outline-4">
|
||||
<h4 id="org2f2f3b5"><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">{
|
||||
@ -1228,8 +1228,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e0b392" class="outline-4">
|
||||
<h4 id="org5e0b392"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgc8ba52b" class="outline-4">
|
||||
<h4 id="orgc8ba52b"><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">{
|
||||
@ -1274,8 +1274,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fe110e" class="outline-4">
|
||||
<h4 id="org9fe110e"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgdf9df8c" class="outline-4">
|
||||
<h4 id="orgdf9df8c"><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">{
|
||||
@ -1320,8 +1320,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0acf96" class="outline-4">
|
||||
<h4 id="orga0acf96"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgc52fd77" class="outline-4">
|
||||
<h4 id="orgc52fd77"><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">{
|
||||
@ -1376,8 +1376,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8b01192" class="outline-3">
|
||||
<h3 id="org8b01192"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgfb5c04f" class="outline-3">
|
||||
<h3 id="orgfb5c04f"><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.
|
||||
@ -1403,8 +1403,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3565968" class="outline-4">
|
||||
<h4 id="org3565968"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org8606c67" class="outline-4">
|
||||
<h4 id="org8606c67"><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;
|
||||
@ -1427,8 +1427,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f0a0aa" class="outline-4">
|
||||
<h4 id="org8f0a0aa"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org23144dc" class="outline-4">
|
||||
<h4 id="org23144dc"><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">{
|
||||
@ -1477,12 +1477,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaafffd4" class="outline-3">
|
||||
<h3 id="orgaafffd4"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org7ebc0a9" class="outline-3">
|
||||
<h3 id="org7ebc0a9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgee0d3a3" class="outline-2">
|
||||
<h2 id="orgee0d3a3"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org959c8b2" class="outline-2">
|
||||
<h2 id="org959c8b2"><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>
|
||||
@ -1557,8 +1557,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30a46bb" class="outline-2">
|
||||
<h2 id="org30a46bb"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org787eecf" class="outline-2">
|
||||
<h2 id="org787eecf"><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
|
||||
@ -1582,8 +1582,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e6800e" class="outline-4">
|
||||
<h4 id="org3e6800e"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org67dee18" class="outline-4">
|
||||
<h4 id="org67dee18"><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>);
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf65c503" class="outline-4">
|
||||
<h4 id="orgf65c503"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org23c23fc" class="outline-4">
|
||||
<h4 id="org23c23fc"><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>);
|
||||
@ -1642,8 +1642,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71ca084" class="outline-4">
|
||||
<h4 id="org71ca084"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org974ca1f" class="outline-4">
|
||||
<h4 id="org974ca1f"><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>);
|
||||
@ -1751,8 +1751,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org386706d" class="outline-4">
|
||||
<h4 id="org386706d"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgb89ffde" class="outline-4">
|
||||
<h4 id="orgb89ffde"><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>);
|
||||
@ -1783,7 +1783,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:46</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>
|
||||
<!-- 2022-10-20 Thu 12:43 -->
|
||||
<!-- 2022-10-20 Thu 13:46 -->
|
||||
<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>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc1b6ce6">1. Verificarlo probes</a>
|
||||
<li><a href="#orgbe099b1">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org5b22026">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1af7eb7">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orga663e80">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org7f4c8e1">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org21d4277">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3d5a644">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc4b234a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org6a55bc1">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org5b4cb18">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orga8379b2">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="#org91c28ee">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org2a8b6a6">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1b6ce6" class="outline-2">
|
||||
<h2 id="orgc1b6ce6"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgbe099b1" class="outline-2">
|
||||
<h2 id="orgbe099b1"><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
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5b22026" class="outline-3">
|
||||
<h3 id="org5b22026"><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-org3d5a644" class="outline-3">
|
||||
<h3 id="org3d5a644"><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>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1af7eb7" class="outline-3">
|
||||
<h3 id="org1af7eb7"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgc4b234a" class="outline-3">
|
||||
<h3 id="orgc4b234a"><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>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga663e80" class="outline-3">
|
||||
<h3 id="orga663e80"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org6a55bc1" class="outline-3">
|
||||
<h3 id="org6a55bc1"><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>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f4c8e1" class="outline-3">
|
||||
<h3 id="org7f4c8e1"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org5b4cb18" class="outline-3">
|
||||
<h3 id="org5b4cb18"><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>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21d4277" class="outline-3">
|
||||
<h3 id="org21d4277"><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-orga8379b2" class="outline-3">
|
||||
<h3 id="orga8379b2"><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>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91c28ee" class="outline-2">
|
||||
<h2 id="org91c28ee"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org2a8b6a6" class="outline-2">
|
||||
<h2 id="org2a8b6a6"><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>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 12:43</p>
|
||||
<p class="date">Created: 2022-10-20 Thu 13:46</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user