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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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<!-- 2022-10-11 Tue 07:51 -->
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<!-- 2022-10-11 Tue 07:56 -->
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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: 2022-10-11 Tue 07:51</p>
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||||
<p class="date">Created: 2022-10-11 Tue 07:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-10-11 Tue 07:51 -->
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||||
<!-- 2022-10-11 Tue 07:56 -->
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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="#org379c609">1. Installing QMCkl</a>
|
||||
<li><a href="#org99525ad">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgc83747c">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org032d5fd">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org14dcd6f">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org592f900">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="#org1fea02a">2. Using QMCkl</a></li>
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||||
<li><a href="#orga96ab2f">3. Developing in QMCkl</a>
|
||||
<li><a href="#org90b0761">2. Using QMCkl</a></li>
|
||||
<li><a href="#org60d0c7f">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org1e6adfb">3.1. Literate programming</a></li>
|
||||
<li><a href="#org3f204ae">3.2. Source code editing</a></li>
|
||||
<li><a href="#org0cb503f">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org6e0bd25">3.4. Coding rules</a></li>
|
||||
<li><a href="#orga434364">3.5. Design of the library</a></li>
|
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<li><a href="#orgdbbe24c">3.6. Naming conventions</a></li>
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||||
<li><a href="#org72971b4">3.7. Application programming interface</a></li>
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||||
<li><a href="#org1bcc430">3.8. Global state</a></li>
|
||||
<li><a href="#orgf32e054">3.9. Headers</a></li>
|
||||
<li><a href="#org6a58ee6">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org183a117">3.11. High-level functions</a></li>
|
||||
<li><a href="#org1a28086">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgd983ccc">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgda2f3e7">3.1. Literate programming</a></li>
|
||||
<li><a href="#org30d0e28">3.2. Source code editing</a></li>
|
||||
<li><a href="#org356ee83">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org088640e">3.4. Coding rules</a></li>
|
||||
<li><a href="#org0722edc">3.5. Design of the library</a></li>
|
||||
<li><a href="#org5376cdd">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org9d40a00">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orga8e69ae">3.8. Global state</a></li>
|
||||
<li><a href="#orgccf077e">3.9. Headers</a></li>
|
||||
<li><a href="#org017040d">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org2dfd281">3.11. High-level functions</a></li>
|
||||
<li><a href="#org449ebb5">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org819397a">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-org379c609" class="outline-2">
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||||
<h2 id="org379c609"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org99525ad" class="outline-2">
|
||||
<h2 id="org99525ad"><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-orgc83747c" class="outline-3">
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<h3 id="orgc83747c"><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-org14dcd6f" class="outline-3">
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<h3 id="org14dcd6f"><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-org032d5fd" class="outline-3">
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<h3 id="org032d5fd"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org592f900" class="outline-3">
|
||||
<h3 id="org592f900"><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-org1fea02a" class="outline-2">
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<h2 id="org1fea02a"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org90b0761" class="outline-2">
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<h2 id="org90b0761"><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-orga96ab2f" class="outline-2">
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<h2 id="orga96ab2f"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org60d0c7f" class="outline-2">
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||||
<h2 id="org60d0c7f"><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-org1e6adfb" class="outline-3">
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<h3 id="org1e6adfb"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgda2f3e7" class="outline-3">
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<h3 id="orgda2f3e7"><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-org3f204ae" class="outline-3">
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<h3 id="org3f204ae"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org30d0e28" class="outline-3">
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||||
<h3 id="org30d0e28"><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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||||
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<div id="outline-container-org0cb503f" class="outline-3">
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||||
<h3 id="org0cb503f"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org356ee83" class="outline-3">
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<h3 id="org356ee83"><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-org6e0bd25" class="outline-3">
|
||||
<h3 id="org6e0bd25"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org088640e" class="outline-3">
|
||||
<h3 id="org088640e"><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>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -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-orga434364" class="outline-3">
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||||
<h3 id="orga434364"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org0722edc" class="outline-3">
|
||||
<h3 id="org0722edc"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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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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||||
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||||
<div id="outline-container-orgdbbe24c" class="outline-3">
|
||||
<h3 id="orgdbbe24c"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org5376cdd" class="outline-3">
|
||||
<h3 id="org5376cdd"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
|
||||
|
||||
<div id="outline-container-org72971b4" class="outline-3">
|
||||
<h3 id="org72971b4"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org9d40a00" class="outline-3">
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||||
<h3 id="org9d40a00"><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-org1bcc430" class="outline-3">
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<h3 id="org1bcc430"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orga8e69ae" class="outline-3">
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||||
<h3 id="orga8e69ae"><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
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org2bcee6a">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org5c8a347">=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
|
||||
</div>
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</div>
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||||
<div id="outline-container-orgf32e054" class="outline-3">
|
||||
<h3 id="orgf32e054"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-orgccf077e" class="outline-3">
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||||
<h3 id="orgccf077e"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a58ee6" class="outline-3">
|
||||
<h3 id="org6a58ee6"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org017040d" class="outline-3">
|
||||
<h3 id="org017040d"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -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="#org2bcee6a"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org5c8a347"><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-org183a117" class="outline-3">
|
||||
<h3 id="org183a117"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org2dfd281" class="outline-3">
|
||||
<h3 id="org2dfd281"><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-org1a28086" class="outline-3">
|
||||
<h3 id="org1a28086"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org449ebb5" class="outline-3">
|
||||
<h3 id="org449ebb5"><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="#org2bcee6a"><code>context</code></a> variable.
|
||||
specified in the <a href="#org5c8a347"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd983ccc" class="outline-3">
|
||||
<h3 id="orgd983ccc"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org819397a" class="outline-3">
|
||||
<h3 id="org819397a"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org2bcbc41">1. Introduction</a></li>
|
||||
<li><a href="#orgcba3cf1">2. Context</a>
|
||||
<li><a href="#org7a2e8f8">1. Introduction</a></li>
|
||||
<li><a href="#org6dbccdb">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd2e274">2.1. Constant data</a>
|
||||
<li><a href="#org9d576b4">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org7c19a97">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org2457cf1">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5e76164">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org160792b">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org20d5aee">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgf05bb06">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc765da6">2.1.2. Access functions</a>
|
||||
<li><a href="#orgf779d23">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4734633">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org154fce8">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd96a175">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org94191c4">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce4cb6f">2.2. Computed data</a>
|
||||
<li><a href="#org4a62cac">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org1d6ba39">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org049509a">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org2fab7d7">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org305a8d1">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org11a4b62">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org189780a">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1dd7966">3. Radial part</a>
|
||||
<li><a href="#orgd40bbd4">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org21c461d">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf1dd2c8">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org13dffb7">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org44dc635">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb69f4ba">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org815acfb">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeeb8994">4. Polynomial part</a>
|
||||
<li><a href="#org28e400a">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd4c324">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgd550139">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org8b9e38f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org30861b9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb00f2a1">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgc13ca98">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgd54eac1">5.1. Values only</a>
|
||||
<li><a href="#org34a0b34">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcbc0de">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org002868c">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgd07a9a2">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org4e4ca89">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org6f9e5e1">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org23bcfd3">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org38b87c5">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orga3145bd">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org827da6c">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org1b9161c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgd6c29cb">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org42c5b87">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgc4225ba">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5f2084f">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-org2bcbc41" class="outline-2">
|
||||
<h2 id="org2bcbc41"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org7a2e8f8" class="outline-2">
|
||||
<h2 id="org7a2e8f8"><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-orgcba3cf1" class="outline-2">
|
||||
<h2 id="orgcba3cf1"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org6dbccdb" class="outline-2">
|
||||
<h2 id="org6dbccdb"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcd2e274" class="outline-3">
|
||||
<h3 id="orgcd2e274"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org9d576b4" class="outline-3">
|
||||
<h3 id="org9d576b4"><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="org4174ee2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6926a19" 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="orgd9efbf7"><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="orgb73dbae"><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="org89ff915"><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="org8e0d85c"><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-org7c19a97" class="outline-4">
|
||||
<h4 id="org7c19a97"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org2457cf1" class="outline-4">
|
||||
<h4 id="org2457cf1"><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="#orgcba3cf1">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org6dbccdb">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e76164" class="outline-5">
|
||||
<h5 id="org5e76164"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org20d5aee" class="outline-5">
|
||||
<h5 id="org20d5aee"><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-org160792b" class="outline-5">
|
||||
<h5 id="org160792b"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf05bb06" class="outline-5">
|
||||
<h5 id="orgf05bb06"><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-orgc765da6" class="outline-4">
|
||||
<h4 id="orgc765da6"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgf779d23" class="outline-4">
|
||||
<h4 id="orgf779d23"><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="#orgcba3cf1">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org6dbccdb">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4734633" class="outline-5">
|
||||
<h5 id="org4734633"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd96a175" class="outline-5">
|
||||
<h5 id="orgd96a175"><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-org154fce8" class="outline-5">
|
||||
<h5 id="org154fce8"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org94191c4" class="outline-5">
|
||||
<h5 id="org94191c4"><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-orgce4cb6f" class="outline-3">
|
||||
<h3 id="orgce4cb6f"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org4a62cac" class="outline-3">
|
||||
<h3 id="org4a62cac"><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-org1d6ba39" class="outline-4">
|
||||
<h4 id="org1d6ba39"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org305a8d1" class="outline-4">
|
||||
<h4 id="org305a8d1"><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-org049509a" class="outline-4">
|
||||
<h4 id="org049509a"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org11a4b62" class="outline-4">
|
||||
<h4 id="org11a4b62"><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-org2fab7d7" class="outline-4">
|
||||
<h4 id="org2fab7d7"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org189780a" class="outline-4">
|
||||
<h4 id="org189780a"><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="#orgf1dd2c8">3.2</a>.
|
||||
See section <a href="#orgb69f4ba">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orgf1dd2c8">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org13dffb7">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org815acfb">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org13dffb7">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="#orgb00f2a1">5</a>.
|
||||
See section <a href="#orgc13ca98">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="#orgb00f2a1">5</a>.
|
||||
the current coordinates. See section <a href="#orgc13ca98">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dd7966" class="outline-2">
|
||||
<h2 id="org1dd7966"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgd40bbd4" class="outline-2">
|
||||
<h2 id="orgd40bbd4"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org21c461d" class="outline-3">
|
||||
<h3 id="org21c461d"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org44dc635" class="outline-3">
|
||||
<h3 id="org44dc635"><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-orgf1dd2c8" class="outline-3">
|
||||
<h3 id="orgf1dd2c8"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgb69f4ba" class="outline-3">
|
||||
<h3 id="orgb69f4ba"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgaa217a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9608ac2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13dffb7" class="outline-3">
|
||||
<h3 id="org13dffb7"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org815acfb" class="outline-3">
|
||||
<h3 id="org815acfb"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org94034c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1da85b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeeb8994" class="outline-2">
|
||||
<h2 id="orgeeb8994"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org28e400a" class="outline-2">
|
||||
<h2 id="org28e400a"><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-orgbd4c324" class="outline-3">
|
||||
<h3 id="orgbd4c324"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org8b9e38f" class="outline-3">
|
||||
<h3 id="org8b9e38f"><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="orgb8e1690" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f66fe6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd550139" class="outline-3">
|
||||
<h3 id="orgd550139"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org30861b9" class="outline-3">
|
||||
<h3 id="org30861b9"><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="orgfbb4770" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac06ee4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3128,18 +3128,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb00f2a1" class="outline-2">
|
||||
<h2 id="orgb00f2a1"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgc13ca98" class="outline-2">
|
||||
<h2 id="orgc13ca98"><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-orgd54eac1" class="outline-3">
|
||||
<h3 id="orgd54eac1"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org34a0b34" class="outline-3">
|
||||
<h3 id="org34a0b34"><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-orgbcbc0de" class="outline-4">
|
||||
<h4 id="orgbcbc0de"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org4e4ca89" class="outline-4">
|
||||
<h4 id="org4e4ca89"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org4b3f53c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c8225a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3375,10 +3375,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org002868c" class="outline-4">
|
||||
<h4 id="org002868c"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6f9e5e1" class="outline-4">
|
||||
<h4 id="org6f9e5e1"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org45fdc5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f841df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3536,8 +3536,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd07a9a2" class="outline-4">
|
||||
<h4 id="orgd07a9a2"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org23bcfd3" class="outline-4">
|
||||
<h4 id="org23bcfd3"><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> (
|
||||
@ -3586,14 +3586,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38b87c5" class="outline-3">
|
||||
<h3 id="org38b87c5"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orga3145bd" class="outline-3">
|
||||
<h3 id="orga3145bd"><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-org827da6c" class="outline-4">
|
||||
<h4 id="org827da6c"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org42c5b87" class="outline-4">
|
||||
<h4 id="org42c5b87"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgd670805" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org51fcd00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3858,10 +3858,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b9161c" class="outline-4">
|
||||
<h4 id="org1b9161c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgc4225ba" class="outline-4">
|
||||
<h4 id="orgc4225ba"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgef9b195" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84bd270" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4020,8 +4020,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd6c29cb" class="outline-4">
|
||||
<h4 id="orgd6c29cb"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org5f2084f" class="outline-4">
|
||||
<h4 id="org5f2084f"><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> (
|
||||
@ -4073,7 +4073,7 @@ 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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#orgb66d898">-</a></li>
|
||||
<li><a href="#org19621b4">1. Data types</a>
|
||||
<li><a href="#orga83cfb2">-</a></li>
|
||||
<li><a href="#org7c4a234">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org91aa9f9">1.1. Vector</a></li>
|
||||
<li><a href="#orge3ec160">1.2. Matrix</a></li>
|
||||
<li><a href="#org95d9350">1.3. Tensor</a></li>
|
||||
<li><a href="#orgd3444cd">1.4. Reshaping</a>
|
||||
<li><a href="#org279e01f">1.1. Vector</a></li>
|
||||
<li><a href="#orgfd2dfb6">1.2. Matrix</a></li>
|
||||
<li><a href="#orga17a3f4">1.3. Tensor</a></li>
|
||||
<li><a href="#org4f84aaa">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org2ee22fe">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org428c4d4">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org9036d12">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgade6734">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org0e3f595">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org31aabcf">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org9039abb">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0d49d1d">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org8a812e4">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgcb5226d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org6ef017d">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgf6f1c4c">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ee95d9">1.5. Access macros</a></li>
|
||||
<li><a href="#orga8fde87">1.6. Set all elements</a>
|
||||
<li><a href="#org376333a">1.5. Access macros</a></li>
|
||||
<li><a href="#orgbeca9c1">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org5ba724e">1.6.1. Vector</a></li>
|
||||
<li><a href="#org23c2c70">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org99351de">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgef1eb4f">1.6.1. Vector</a></li>
|
||||
<li><a href="#org0a054a3">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgf7e85e6">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org13a03ed">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orge686bc6">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6306fc3">2. Matrix operations</a>
|
||||
<li><a href="#orgd9e7d99">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org8eb2d45">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org465d5d9">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org72b7cc5">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org3bbfd3a">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orge86e71a">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgbf1a0c4">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgc614950">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgb1397b3">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgc2d1db5">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org67a8db2">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4438e57">2.5.1. C interface</a></li>
|
||||
<li><a href="#org0386bb2">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92bf2dd">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org31ec10a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb66d898" class="outline-2">
|
||||
<h2 id="orgb66d898">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb66d898">
|
||||
<div id="outline-container-orga83cfb2" class="outline-2">
|
||||
<h2 id="orga83cfb2">-</h2>
|
||||
<div class="outline-text-2" id="text-orga83cfb2">
|
||||
<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-org19621b4" class="outline-2">
|
||||
<h2 id="org19621b4"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org7c4a234" class="outline-2">
|
||||
<h2 id="org7c4a234"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org91aa9f9" class="outline-3">
|
||||
<h3 id="org91aa9f9"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org279e01f" class="outline-3">
|
||||
<h3 id="org279e01f"><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-orge3ec160" class="outline-3">
|
||||
<h3 id="orge3ec160"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgfd2dfb6" class="outline-3">
|
||||
<h3 id="orgfd2dfb6"><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-org95d9350" class="outline-3">
|
||||
<h3 id="org95d9350"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orga17a3f4" class="outline-3">
|
||||
<h3 id="orga17a3f4"><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-orgd3444cd" class="outline-3">
|
||||
<h3 id="orgd3444cd"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org4f84aaa" class="outline-3">
|
||||
<h3 id="org4f84aaa"><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-org2ee22fe" class="outline-4">
|
||||
<h4 id="org2ee22fe"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org9039abb" class="outline-4">
|
||||
<h4 id="org9039abb"><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-org428c4d4" class="outline-4">
|
||||
<h4 id="org428c4d4"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org0d49d1d" class="outline-4">
|
||||
<h4 id="org0d49d1d"><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-org9036d12" class="outline-4">
|
||||
<h4 id="org9036d12"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org8a812e4" class="outline-4">
|
||||
<h4 id="org8a812e4"><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-orgade6734" class="outline-4">
|
||||
<h4 id="orgade6734"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgcb5226d" class="outline-4">
|
||||
<h4 id="orgcb5226d"><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-org0e3f595" class="outline-4">
|
||||
<h4 id="org0e3f595"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org6ef017d" class="outline-4">
|
||||
<h4 id="org6ef017d"><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-org31aabcf" class="outline-4">
|
||||
<h4 id="org31aabcf"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgf6f1c4c" class="outline-4">
|
||||
<h4 id="orgf6f1c4c"><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-org2ee95d9" class="outline-3">
|
||||
<h3 id="org2ee95d9"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org376333a" class="outline-3">
|
||||
<h3 id="org376333a"><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-orga8fde87" class="outline-3">
|
||||
<h3 id="orga8fde87"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgbeca9c1" class="outline-3">
|
||||
<h3 id="orgbeca9c1"><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-org5ba724e" class="outline-4">
|
||||
<h4 id="org5ba724e"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgef1eb4f" class="outline-4">
|
||||
<h4 id="orgef1eb4f"><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-org23c2c70" class="outline-4">
|
||||
<h4 id="org23c2c70"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org0a054a3" class="outline-4">
|
||||
<h4 id="org0a054a3"><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-org99351de" class="outline-4">
|
||||
<h4 id="org99351de"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgf7e85e6" class="outline-4">
|
||||
<h4 id="orgf7e85e6"><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-org13a03ed" class="outline-3">
|
||||
<h3 id="org13a03ed"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orge686bc6" class="outline-3">
|
||||
<h3 id="orge686bc6"><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-org6306fc3" class="outline-2">
|
||||
<h2 id="org6306fc3"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgd9e7d99" class="outline-2">
|
||||
<h2 id="orgd9e7d99"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8eb2d45" class="outline-3">
|
||||
<h3 id="org8eb2d45"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgbf1a0c4" class="outline-3">
|
||||
<h3 id="orgbf1a0c4"><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="org6dc30f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c6952d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org465d5d9" class="outline-3">
|
||||
<h3 id="org465d5d9"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgc614950" class="outline-3">
|
||||
<h3 id="orgc614950"><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="org11dd8c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9c2d5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72b7cc5" class="outline-3">
|
||||
<h3 id="org72b7cc5"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgb1397b3" class="outline-3">
|
||||
<h3 id="orgb1397b3"><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="org2f87e03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e2ec64" 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-org3bbfd3a" class="outline-3">
|
||||
<h3 id="org3bbfd3a"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgc2d1db5" class="outline-3">
|
||||
<h3 id="orgc2d1db5"><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="org7b4626e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org893cfa1" 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-orge86e71a" class="outline-3">
|
||||
<h3 id="orge86e71a"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org67a8db2" class="outline-3">
|
||||
<h3 id="org67a8db2"><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="orgd54457f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga61fe11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4438e57" class="outline-4">
|
||||
<h4 id="org4438e57"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org0386bb2" class="outline-4">
|
||||
<h4 id="org0386bb2"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92bf2dd" class="outline-3">
|
||||
<h3 id="org92bf2dd"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org31ec10a" class="outline-3">
|
||||
<h3 id="org31ec10a"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org7345758">1. Context handling</a>
|
||||
<li><a href="#org05ba1b3">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgf79e34a">1.1. Data structure</a></li>
|
||||
<li><a href="#org2554ef3">1.2. Creation</a></li>
|
||||
<li><a href="#org9f2d684">1.3. Locking</a></li>
|
||||
<li><a href="#org58dbbe9">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org011b01e">1.5. Destroy</a></li>
|
||||
<li><a href="#orgb06f0d0">1.1. Data structure</a></li>
|
||||
<li><a href="#org4c00247">1.2. Creation</a></li>
|
||||
<li><a href="#org0bd14fe">1.3. Locking</a></li>
|
||||
<li><a href="#orgb5933c8">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org3689ae4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7345758" class="outline-2">
|
||||
<h2 id="org7345758"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org05ba1b3" class="outline-2">
|
||||
<h2 id="org05ba1b3"><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="orgd36be89"><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="org4a25788"><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-orgf79e34a" class="outline-3">
|
||||
<h3 id="orgf79e34a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb06f0d0" class="outline-3">
|
||||
<h3 id="orgb06f0d0"><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="#org2554ef3"><code>qmckl_context_create</code></a> <a href="#org011b01e"><code>qmckl_context_destroy</code></a> and <a href="#org58dbbe9"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org4c00247"><code>qmckl_context_create</code></a> <a href="#org3689ae4"><code>qmckl_context_destroy</code></a> and <a href="#orgb5933c8"><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-org2554ef3" class="outline-3">
|
||||
<h3 id="org2554ef3"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org4c00247" class="outline-3">
|
||||
<h3 id="org4c00247"><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-org9f2d684" class="outline-3">
|
||||
<h3 id="org9f2d684"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org0bd14fe" class="outline-3">
|
||||
<h3 id="org0bd14fe"><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-org58dbbe9" class="outline-3">
|
||||
<h3 id="org58dbbe9"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgb5933c8" class="outline-3">
|
||||
<h3 id="orgb5933c8"><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-org011b01e" class="outline-3">
|
||||
<h3 id="org011b01e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org3689ae4" class="outline-3">
|
||||
<h3 id="org3689ae4"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#orgb78efda">1. Context</a>
|
||||
<li><a href="#org8feb1b2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org88a6e92">1.1. Data structure</a></li>
|
||||
<li><a href="#org8515da1">1.2. Access functions</a></li>
|
||||
<li><a href="#orgca31806">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org23bfdbf">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd605f35">1.5. Test</a></li>
|
||||
<li><a href="#org4e2e472">1.1. Data structure</a></li>
|
||||
<li><a href="#org3e94c47">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb888b0a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org03184d2">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgeba4164">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae0f609">2. Computation</a>
|
||||
<li><a href="#org294386c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf164976">2.1. Determinant matrix</a>
|
||||
<li><a href="#org001210a">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org5c62595">2.1.1. Get</a></li>
|
||||
<li><a href="#org2138279">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2c35a5f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org9dae30f">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org1dcfacd">2.1.5. Test</a></li>
|
||||
<li><a href="#org33b320f">2.1.1. Get</a></li>
|
||||
<li><a href="#org8f3c078">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgab1f618">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org099c9fc">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org0df03d3">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa6102f">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org472bac3">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org4d2ea7c">2.2.1. Get</a></li>
|
||||
<li><a href="#org27382d5">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgada81b6">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org6f44326">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgcb6ae94">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf27d588">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4bdf85a">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org152e8a5">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-orgb78efda" class="outline-2">
|
||||
<h2 id="orgb78efda"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8feb1b2" class="outline-2">
|
||||
<h2 id="org8feb1b2"><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-org88a6e92" class="outline-3">
|
||||
<h3 id="org88a6e92"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4e2e472" class="outline-3">
|
||||
<h3 id="org4e2e472"><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-org8515da1" class="outline-3">
|
||||
<h3 id="org8515da1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3e94c47" class="outline-3">
|
||||
<h3 id="org3e94c47"><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-orgca31806" class="outline-3">
|
||||
<h3 id="orgca31806"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb888b0a" class="outline-3">
|
||||
<h3 id="orgb888b0a"><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-org23bfdbf" class="outline-3">
|
||||
<h3 id="org23bfdbf"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org03184d2" class="outline-3">
|
||||
<h3 id="org03184d2"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgd605f35" class="outline-3">
|
||||
<h3 id="orgd605f35"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgeba4164" class="outline-3">
|
||||
<h3 id="orgeba4164"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgae0f609" class="outline-2">
|
||||
<h2 id="orgae0f609"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org294386c" class="outline-2">
|
||||
<h2 id="org294386c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf164976" class="outline-3">
|
||||
<h3 id="orgf164976"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org001210a" class="outline-3">
|
||||
<h3 id="org001210a"><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-org5c62595" class="outline-4">
|
||||
<h4 id="org5c62595"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org33b320f" class="outline-4">
|
||||
<h4 id="org33b320f"><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-org2138279" class="outline-4">
|
||||
<h4 id="org2138279"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8f3c078" class="outline-4">
|
||||
<h4 id="org8f3c078"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c35a5f" class="outline-4">
|
||||
<h4 id="org2c35a5f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgab1f618" class="outline-4">
|
||||
<h4 id="orgab1f618"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgbb9c8aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b28f54" 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-org9dae30f" class="outline-4">
|
||||
<h4 id="org9dae30f"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org099c9fc" class="outline-4">
|
||||
<h4 id="org099c9fc"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgd504921" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdd24da7" 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-org1dcfacd" class="outline-4">
|
||||
<h4 id="org1dcfacd"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org0df03d3" class="outline-4">
|
||||
<h4 id="org0df03d3"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa6102f" class="outline-3">
|
||||
<h3 id="orgaa6102f"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org472bac3" class="outline-3">
|
||||
<h3 id="org472bac3"><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-org4d2ea7c" class="outline-4">
|
||||
<h4 id="org4d2ea7c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcb6ae94" class="outline-4">
|
||||
<h4 id="orgcb6ae94"><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-org27382d5" class="outline-4">
|
||||
<h4 id="org27382d5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf27d588" class="outline-4">
|
||||
<h4 id="orgf27d588"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgada81b6" class="outline-4">
|
||||
<h4 id="orgada81b6"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org4bdf85a" class="outline-4">
|
||||
<h4 id="org4bdf85a"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8fa2b87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3107c82" 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-org6f44326" class="outline-4">
|
||||
<h4 id="org6f44326"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org152e8a5" class="outline-4">
|
||||
<h4 id="org152e8a5"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org31927fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87d41e6" 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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org62a785f">1. Squared distance</a>
|
||||
<li><a href="#org0aecf05">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org053c79e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org8e4b523">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org04277e8">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgbc8488d">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged57591">2. Distance</a>
|
||||
<li><a href="#orgdf1749e">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga76f764">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org2a5a394">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5a0c654">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb6510bb">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb8ed11e">2.1.3. Source</a></li>
|
||||
<li><a href="#orgcde5cb9">2.1.4. Performance</a></li>
|
||||
<li><a href="#org067b766">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf1f88c4">2.1.2. C header</a></li>
|
||||
<li><a href="#org24ddd29">2.1.3. Source</a></li>
|
||||
<li><a href="#org67f0fc0">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6862dc">3. Rescaled Distance</a>
|
||||
<li><a href="#org8692969">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2f478b8">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgf1fd5dc">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org96d2dd5">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9cd3a66">3.1.2. C header</a></li>
|
||||
<li><a href="#org59ec275">3.1.3. Source</a></li>
|
||||
<li><a href="#org4f153e1">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgc90d8bd">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf514e1d">3.1.2. C header</a></li>
|
||||
<li><a href="#org4a421d6">3.1.3. Source</a></li>
|
||||
<li><a href="#org5702605">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0070a66">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org6ce2b4c">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orga611569">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org87e49fd">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62a785f" class="outline-2">
|
||||
<h2 id="org62a785f"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org0aecf05" class="outline-2">
|
||||
<h2 id="org0aecf05"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org053c79e" class="outline-3">
|
||||
<h3 id="org053c79e"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org8e4b523" class="outline-3">
|
||||
<h3 id="org8e4b523"><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="org8212d2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org765ea78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04277e8" class="outline-4">
|
||||
<h4 id="org04277e8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgbc8488d" class="outline-4">
|
||||
<h4 id="orgbc8488d"><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-orged57591" class="outline-2">
|
||||
<h2 id="orged57591"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgdf1749e" class="outline-2">
|
||||
<h2 id="orgdf1749e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga76f764" class="outline-3">
|
||||
<h3 id="orga76f764"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org2a5a394" class="outline-3">
|
||||
<h3 id="org2a5a394"><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="org044838a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6964e52" 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-org5a0c654" class="outline-4">
|
||||
<h4 id="org5a0c654"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org067b766" class="outline-4">
|
||||
<h4 id="org067b766"><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-orgb6510bb" class="outline-4">
|
||||
<h4 id="orgb6510bb"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf1f88c4" class="outline-4">
|
||||
<h4 id="orgf1f88c4"><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-orgb8ed11e" class="outline-4">
|
||||
<h4 id="orgb8ed11e"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org24ddd29" class="outline-4">
|
||||
<h4 id="org24ddd29"><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-orgcde5cb9" class="outline-4">
|
||||
<h4 id="orgcde5cb9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org67f0fc0" class="outline-4">
|
||||
<h4 id="org67f0fc0"><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-orgd6862dc" class="outline-2">
|
||||
<h2 id="orgd6862dc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org8692969" class="outline-2">
|
||||
<h2 id="org8692969"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2f478b8" class="outline-3">
|
||||
<h3 id="org2f478b8"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgf1fd5dc" class="outline-3">
|
||||
<h3 id="orgf1fd5dc"><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="org6ee4167" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org17e4044" 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-org96d2dd5" class="outline-4">
|
||||
<h4 id="org96d2dd5"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc90d8bd" class="outline-4">
|
||||
<h4 id="orgc90d8bd"><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-org9cd3a66" class="outline-4">
|
||||
<h4 id="org9cd3a66"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf514e1d" class="outline-4">
|
||||
<h4 id="orgf514e1d"><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-org59ec275" class="outline-4">
|
||||
<h4 id="org59ec275"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4a421d6" class="outline-4">
|
||||
<h4 id="org4a421d6"><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-org4f153e1" class="outline-4">
|
||||
<h4 id="org4f153e1"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5702605" class="outline-4">
|
||||
<h4 id="org5702605"><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-org0070a66" class="outline-2">
|
||||
<h2 id="org0070a66"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org6ce2b4c" class="outline-2">
|
||||
<h2 id="org6ce2b4c"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga611569" class="outline-3">
|
||||
<h3 id="orga611569"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org87e49fd" class="outline-3">
|
||||
<h3 id="org87e49fd"><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="org5c7931b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbb20fc4" 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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:50 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org174c56f">1. Context</a>
|
||||
<li><a href="#orgc9cf299">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga2ebbc4">1.1. Data structure</a></li>
|
||||
<li><a href="#org748d9e1">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb800ccf">1.3. Access functions</a>
|
||||
<li><a href="#org4099415">1.1. Data structure</a></li>
|
||||
<li><a href="#org859b658">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0342e2a">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org13fefcf">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org0273e56">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb7aaf36">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org92410c7">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org6d05488">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org1904a87">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf30e726">1.4. Test</a></li>
|
||||
<li><a href="#org02666d7">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63335a5">2. Computation</a>
|
||||
<li><a href="#orgc1fe815">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org84d3d8a">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgef16b30">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0ddef7f">2.1.1. Get</a></li>
|
||||
<li><a href="#org9a3ffc5">2.1.2. Compute</a></li>
|
||||
<li><a href="#org474f600">2.1.3. Test</a></li>
|
||||
<li><a href="#orgcb64d6e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc84aa0d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org658cc4c">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc789555">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org79bcbb1">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge8e7214">2.2.1. Get</a></li>
|
||||
<li><a href="#orga0fed56">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge92b595">2.2.3. Test</a></li>
|
||||
<li><a href="#org695b936">2.2.1. Get</a></li>
|
||||
<li><a href="#org2fbaf49">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5549bc6">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bd3806">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgb53dfd1">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org29e1038">2.3.1. Get</a></li>
|
||||
<li><a href="#org5641963">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge16c8ec">2.3.3. Test</a></li>
|
||||
<li><a href="#org2d698ba">2.3.1. Get</a></li>
|
||||
<li><a href="#orge91a3b9">2.3.2. Compute</a></li>
|
||||
<li><a href="#org47c4f63">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf21ee9c">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgbdb2b55">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org543f69a">2.4.1. Get</a></li>
|
||||
<li><a href="#org78e155b">2.4.2. Compute</a></li>
|
||||
<li><a href="#org1fc385f">2.4.3. Test</a></li>
|
||||
<li><a href="#org28add44">2.4.1. Get</a></li>
|
||||
<li><a href="#org5759df7">2.4.2. Compute</a></li>
|
||||
<li><a href="#org63ad59f">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org556b7ac">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org0c86d96">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org174c56f" class="outline-2">
|
||||
<h2 id="org174c56f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc9cf299" class="outline-2">
|
||||
<h2 id="orgc9cf299"><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-orga2ebbc4" class="outline-3">
|
||||
<h3 id="orga2ebbc4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4099415" class="outline-3">
|
||||
<h3 id="org4099415"><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-org748d9e1" class="outline-3">
|
||||
<h3 id="org748d9e1"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org859b658" class="outline-3">
|
||||
<h3 id="org859b658"><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-orgb800ccf" class="outline-3">
|
||||
<h3 id="orgb800ccf"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org0342e2a" class="outline-3">
|
||||
<h3 id="org0342e2a"><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-org13fefcf" class="outline-4">
|
||||
<h4 id="org13fefcf"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org92410c7" class="outline-4">
|
||||
<h4 id="org92410c7"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0273e56" class="outline-4">
|
||||
<h4 id="org0273e56"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org6d05488" class="outline-4">
|
||||
<h4 id="org6d05488"><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-orgb7aaf36" class="outline-4">
|
||||
<h4 id="orgb7aaf36"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org1904a87" class="outline-4">
|
||||
<h4 id="org1904a87"><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-orgf30e726" class="outline-3">
|
||||
<h3 id="orgf30e726"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org02666d7" class="outline-3">
|
||||
<h3 id="org02666d7"><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-org63335a5" class="outline-2">
|
||||
<h2 id="org63335a5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc1fe815" class="outline-2">
|
||||
<h2 id="orgc1fe815"><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-org84d3d8a" class="outline-3">
|
||||
<h3 id="org84d3d8a"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgef16b30" class="outline-3">
|
||||
<h3 id="orgef16b30"><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-org0ddef7f" class="outline-4">
|
||||
<h4 id="org0ddef7f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgcb64d6e" class="outline-4">
|
||||
<h4 id="orgcb64d6e"><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-org9a3ffc5" class="outline-4">
|
||||
<h4 id="org9a3ffc5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc84aa0d" class="outline-4">
|
||||
<h4 id="orgc84aa0d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org6f7c431" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org747b8c9" 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-org474f600" class="outline-4">
|
||||
<h4 id="org474f600"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org658cc4c" class="outline-4">
|
||||
<h4 id="org658cc4c"><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-orgc789555" class="outline-3">
|
||||
<h3 id="orgc789555"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org79bcbb1" class="outline-3">
|
||||
<h3 id="org79bcbb1"><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-orge8e7214" class="outline-4">
|
||||
<h4 id="orge8e7214"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org695b936" class="outline-4">
|
||||
<h4 id="org695b936"><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-orga0fed56" class="outline-4">
|
||||
<h4 id="orga0fed56"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2fbaf49" class="outline-4">
|
||||
<h4 id="org2fbaf49"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgbf85b4e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1fee30" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge92b595" class="outline-4">
|
||||
<h4 id="orge92b595"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5549bc6" class="outline-4">
|
||||
<h4 id="org5549bc6"><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-org0bd3806" class="outline-3">
|
||||
<h3 id="org0bd3806"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgb53dfd1" class="outline-3">
|
||||
<h3 id="orgb53dfd1"><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-org29e1038" class="outline-4">
|
||||
<h4 id="org29e1038"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2d698ba" class="outline-4">
|
||||
<h4 id="org2d698ba"><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-org5641963" class="outline-4">
|
||||
<h4 id="org5641963"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge91a3b9" class="outline-4">
|
||||
<h4 id="orge91a3b9"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org054b2e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff66f48" 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-orge16c8ec" class="outline-4">
|
||||
<h4 id="orge16c8ec"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org47c4f63" class="outline-4">
|
||||
<h4 id="org47c4f63"><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-orgf21ee9c" class="outline-3">
|
||||
<h3 id="orgf21ee9c"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgbdb2b55" class="outline-3">
|
||||
<h3 id="orgbdb2b55"><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-org543f69a" class="outline-4">
|
||||
<h4 id="org543f69a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org28add44" class="outline-4">
|
||||
<h4 id="org28add44"><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-org78e155b" class="outline-4">
|
||||
<h4 id="org78e155b"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org5759df7" class="outline-4">
|
||||
<h4 id="org5759df7"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org9d4bcdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8135f32" 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-org1fc385f" class="outline-4">
|
||||
<h4 id="org1fc385f"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org63ad59f" class="outline-4">
|
||||
<h4 id="org63ad59f"><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-org556b7ac" class="outline-3">
|
||||
<h3 id="org556b7ac"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org0c86d96" class="outline-3">
|
||||
<h3 id="org0c86d96"><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: 2022-10-11 Tue 07:50</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:50 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org8748a5a">-</a></li>
|
||||
<li><a href="#org0e5cb13">1. Decoding errors</a></li>
|
||||
<li><a href="#org9f9135b">2. Data structure in context</a></li>
|
||||
<li><a href="#org06a7e41">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orge3fedb8">4. Get the error</a></li>
|
||||
<li><a href="#orgc25fe5d">5. Failing</a></li>
|
||||
<li><a href="#org53cd993">6. Last error</a>
|
||||
<li><a href="#orga63d06a">-</a></li>
|
||||
<li><a href="#org5ea704f">1. Decoding errors</a></li>
|
||||
<li><a href="#org490f196">2. Data structure in context</a></li>
|
||||
<li><a href="#org816b570">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgd1adcfd">4. Get the error</a></li>
|
||||
<li><a href="#org3a9e1ad">5. Failing</a></li>
|
||||
<li><a href="#org0d86dd9">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org94b2a74">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org13ec158">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4be0a85">7. Helper functions for debugging</a>
|
||||
<li><a href="#org5e7fefe">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org063de72">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org4ee034b">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8748a5a" class="outline-2">
|
||||
<h2 id="org8748a5a">-</h2>
|
||||
<div class="outline-text-2" id="text-org8748a5a">
|
||||
<div id="outline-container-orga63d06a" class="outline-2">
|
||||
<h2 id="orga63d06a">-</h2>
|
||||
<div class="outline-text-2" id="text-orga63d06a">
|
||||
<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="org5a72c57"><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="orgde4014d"><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="org5c1affc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4cfc867" 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-org0e5cb13" class="outline-2">
|
||||
<h2 id="org0e5cb13"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org5ea704f" class="outline-2">
|
||||
<h2 id="org5ea704f"><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-org9f9135b" class="outline-2">
|
||||
<h2 id="org9f9135b"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org490f196" class="outline-2">
|
||||
<h2 id="org490f196"><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-org06a7e41" class="outline-2">
|
||||
<h2 id="org06a7e41"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org816b570" class="outline-2">
|
||||
<h2 id="org816b570"><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-orge3fedb8" class="outline-2">
|
||||
<h2 id="orge3fedb8"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgd1adcfd" class="outline-2">
|
||||
<h2 id="orgd1adcfd"><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-orgc25fe5d" class="outline-2">
|
||||
<h2 id="orgc25fe5d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org3a9e1ad" class="outline-2">
|
||||
<h2 id="org3a9e1ad"><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-org53cd993" class="outline-2">
|
||||
<h2 id="org53cd993"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org0d86dd9" class="outline-2">
|
||||
<h2 id="org0d86dd9"><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-org94b2a74" class="outline-3">
|
||||
<h3 id="org94b2a74"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org13ec158" class="outline-3">
|
||||
<h3 id="org13ec158"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4be0a85" class="outline-2">
|
||||
<h2 id="org4be0a85"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org5e7fefe" class="outline-2">
|
||||
<h2 id="org5e7fefe"><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-org063de72" class="outline-3">
|
||||
<h3 id="org063de72"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org4ee034b" class="outline-3">
|
||||
<h3 id="org4ee034b"><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: 2022-10-11 Tue 07:50</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#orga2c6c81">1. Python</a>
|
||||
<li><a href="#org16dd181">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc04dab">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgf4d9658">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12e5649">2. Fortran</a>
|
||||
<li><a href="#org51b782d">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org092fb9d">2.1. Checking errors</a></li>
|
||||
<li><a href="#org3073933">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgd6e9dce">2.1. Checking errors</a></li>
|
||||
<li><a href="#org7ab2f78">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2c6c81" class="outline-2">
|
||||
<h2 id="orga2c6c81"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org16dd181" class="outline-2">
|
||||
<h2 id="org16dd181"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgdc04dab" class="outline-3">
|
||||
<h3 id="orgdc04dab"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgf4d9658" class="outline-3">
|
||||
<h3 id="orgf4d9658"><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-org12e5649" class="outline-2">
|
||||
<h2 id="org12e5649"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org51b782d" class="outline-2">
|
||||
<h2 id="org51b782d"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org092fb9d" class="outline-3">
|
||||
<h3 id="org092fb9d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgd6e9dce" class="outline-3">
|
||||
<h3 id="orgd6e9dce"><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="orgbec6aa0"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orge9add23"><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-org3073933" class="outline-3">
|
||||
<h3 id="org3073933"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org7ab2f78" class="outline-3">
|
||||
<h3 id="org7ab2f78"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org8a29212">1. Context</a>
|
||||
<li><a href="#org700ac84">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1f9b91f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgee0d44f">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc8d6580">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc0ce4f8">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f229f7">2. Computation</a>
|
||||
<li><a href="#org1b551a6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf05d197">2.1. Kinetic energy</a>
|
||||
<li><a href="#org683b679">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1e289d2">2.1.1. Get</a></li>
|
||||
<li><a href="#org67c5e9c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org32d4e49">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7a2f140">2.1.4. Test</a></li>
|
||||
<li><a href="#org6c8442f">2.1.1. Get</a></li>
|
||||
<li><a href="#org582acdf">2.1.2. Provide</a></li>
|
||||
<li><a href="#org89d35c4">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgaa6c30c">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgff1627e">2.2. Potential energy</a>
|
||||
<li><a href="#orgc3d5947">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgff57f3a">2.2.1. Get</a></li>
|
||||
<li><a href="#org17338d6">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc1e5fca">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0bef359">2.2.4. Test</a></li>
|
||||
<li><a href="#orgc485a5e">2.2.1. Get</a></li>
|
||||
<li><a href="#org0d2eb34">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1186269">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orga4d751c">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8cc0d33">2.3. Local energy</a>
|
||||
<li><a href="#org751ac18">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga36083b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc62485a">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5833717">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org6f84232">2.3.4. Test</a></li>
|
||||
<li><a href="#org1f17853">2.3.1. Get</a></li>
|
||||
<li><a href="#org84122f0">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgf7d91c6">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org2eea82a">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b3710e">2.4. Drift vector</a>
|
||||
<li><a href="#orgd1df685">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org02f92ef">2.4.1. Get</a></li>
|
||||
<li><a href="#org12d98ad">2.4.2. Provide</a></li>
|
||||
<li><a href="#org39a8900">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf367cbf">2.4.4. Test</a></li>
|
||||
<li><a href="#orgfef8421">2.4.1. Get</a></li>
|
||||
<li><a href="#org09d6f63">2.4.2. Provide</a></li>
|
||||
<li><a href="#org9f831dc">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org67ec5de">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-org8a29212" class="outline-2">
|
||||
<h2 id="org8a29212"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org700ac84" class="outline-2">
|
||||
<h2 id="org700ac84"><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-org1f9b91f" class="outline-3">
|
||||
<h3 id="org1f9b91f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc8d6580" class="outline-3">
|
||||
<h3 id="orgc8d6580"><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-orgee0d44f" class="outline-3">
|
||||
<h3 id="orgee0d44f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc0ce4f8" class="outline-3">
|
||||
<h3 id="orgc0ce4f8"><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-org0f229f7" class="outline-2">
|
||||
<h2 id="org0f229f7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1b551a6" class="outline-2">
|
||||
<h2 id="org1b551a6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf05d197" class="outline-3">
|
||||
<h3 id="orgf05d197"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org683b679" class="outline-3">
|
||||
<h3 id="org683b679"><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-org1e289d2" class="outline-4">
|
||||
<h4 id="org1e289d2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6c8442f" class="outline-4">
|
||||
<h4 id="org6c8442f"><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-org67c5e9c" class="outline-4">
|
||||
<h4 id="org67c5e9c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org582acdf" class="outline-4">
|
||||
<h4 id="org582acdf"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32d4e49" class="outline-4">
|
||||
<h4 id="org32d4e49"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org89d35c4" class="outline-4">
|
||||
<h4 id="org89d35c4"><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="org8a1c43d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgddfc1f4" 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-org7a2f140" class="outline-4">
|
||||
<h4 id="org7a2f140"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgaa6c30c" class="outline-4">
|
||||
<h4 id="orgaa6c30c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgff1627e" class="outline-3">
|
||||
<h3 id="orgff1627e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgc3d5947" class="outline-3">
|
||||
<h3 id="orgc3d5947"><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-orgff57f3a" class="outline-4">
|
||||
<h4 id="orgff57f3a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc485a5e" class="outline-4">
|
||||
<h4 id="orgc485a5e"><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-org17338d6" class="outline-4">
|
||||
<h4 id="org17338d6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0d2eb34" class="outline-4">
|
||||
<h4 id="org0d2eb34"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1e5fca" class="outline-4">
|
||||
<h4 id="orgc1e5fca"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org1186269" class="outline-4">
|
||||
<h4 id="org1186269"><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="orgde3c6e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d2a15e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bef359" class="outline-4">
|
||||
<h4 id="org0bef359"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orga4d751c" class="outline-4">
|
||||
<h4 id="orga4d751c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8cc0d33" class="outline-3">
|
||||
<h3 id="org8cc0d33"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org751ac18" class="outline-3">
|
||||
<h3 id="org751ac18"><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-orga36083b" class="outline-4">
|
||||
<h4 id="orga36083b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1f17853" class="outline-4">
|
||||
<h4 id="org1f17853"><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-orgc62485a" class="outline-4">
|
||||
<h4 id="orgc62485a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org84122f0" class="outline-4">
|
||||
<h4 id="org84122f0"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5833717" class="outline-4">
|
||||
<h4 id="org5833717"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgf7d91c6" class="outline-4">
|
||||
<h4 id="orgf7d91c6"><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="org12affde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org520661c" 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-org6f84232" class="outline-4">
|
||||
<h4 id="org6f84232"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org2eea82a" class="outline-4">
|
||||
<h4 id="org2eea82a"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7b3710e" class="outline-3">
|
||||
<h3 id="org7b3710e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgd1df685" class="outline-3">
|
||||
<h3 id="orgd1df685"><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-org02f92ef" class="outline-4">
|
||||
<h4 id="org02f92ef"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgfef8421" class="outline-4">
|
||||
<h4 id="orgfef8421"><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-org12d98ad" class="outline-4">
|
||||
<h4 id="org12d98ad"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org09d6f63" class="outline-4">
|
||||
<h4 id="org09d6f63"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39a8900" class="outline-4">
|
||||
<h4 id="org39a8900"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org9f831dc" class="outline-4">
|
||||
<h4 id="org9f831dc"><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="orgb216d8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4a9ac5a" 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-orgf367cbf" class="outline-4">
|
||||
<h4 id="orgf367cbf"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org67ec5de" class="outline-4">
|
||||
<h4 id="org67ec5de"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:50 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org844cc39">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org0639940">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5acd46e">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb947c51">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgb309421">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgeadfe02">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2e751e0">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orga04fb10">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org844cc39" class="outline-2">
|
||||
<h2 id="org844cc39"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgb309421" class="outline-2">
|
||||
<h2 id="orgb309421"><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-org0639940" class="outline-2">
|
||||
<h2 id="org0639940"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgeadfe02" class="outline-2">
|
||||
<h2 id="orgeadfe02"><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-org5acd46e" class="outline-2">
|
||||
<h2 id="org5acd46e"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org2e751e0" class="outline-2">
|
||||
<h2 id="org2e751e0"><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-orgb947c51" class="outline-2">
|
||||
<h2 id="orgb947c51"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orga04fb10" class="outline-2">
|
||||
<h2 id="orga04fb10"><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: 2022-10-11 Tue 07:50</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org8d561ee">1. Context</a>
|
||||
<li><a href="#org0323657">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7965f19">1.1. Data structure</a></li>
|
||||
<li><a href="#org16ef8a6">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org065cba0">1.3. Access functions</a>
|
||||
<li><a href="#org749ab76">1.1. Data structure</a></li>
|
||||
<li><a href="#org61e6025">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2d60433">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1422579">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org88f29ca">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3cdf2bb">1.4. Update</a>
|
||||
<li><a href="#org7fa2b02">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org1b72d82">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#orgc5d2c0c">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org562f795">2. Computation</a>
|
||||
<li><a href="#orge342d87">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge2d1605">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgc2702da">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4e5bc6">2.1.1. Get</a></li>
|
||||
<li><a href="#orga5d62e2">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4fa74ea">2.1.3. Compute</a></li>
|
||||
<li><a href="#org4329f0a">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org4d68bf2">2.1.1. Get</a></li>
|
||||
<li><a href="#org0f0c0b6">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9236acd">2.1.3. Compute</a></li>
|
||||
<li><a href="#org68d30ad">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5e7d9a">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org7250740">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orge8536ad">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd36628e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6850b6a">2.2.3. Compute</a></li>
|
||||
<li><a href="#org3f7e852">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org1fb35f6">2.2.1. Get</a></li>
|
||||
<li><a href="#org95fe279">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8f24c51">2.2.3. Compute</a></li>
|
||||
<li><a href="#org41261f7">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb5cc067">2.3. Test</a></li>
|
||||
<li><a href="#org3f743a1">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d561ee" class="outline-2">
|
||||
<h2 id="org8d561ee"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0323657" class="outline-2">
|
||||
<h2 id="org0323657"><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-org7965f19" class="outline-3">
|
||||
<h3 id="org7965f19"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org749ab76" class="outline-3">
|
||||
<h3 id="org749ab76"><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-org16ef8a6" class="outline-3">
|
||||
<h3 id="org16ef8a6"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org61e6025" class="outline-3">
|
||||
<h3 id="org61e6025"><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-org065cba0" class="outline-3">
|
||||
<h3 id="org065cba0"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org2d60433" class="outline-3">
|
||||
<h3 id="org2d60433"><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-org1422579" class="outline-4">
|
||||
<h4 id="org1422579"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org88f29ca" class="outline-4">
|
||||
<h4 id="org88f29ca"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cdf2bb" class="outline-3">
|
||||
<h3 id="org3cdf2bb"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org7fa2b02" class="outline-3">
|
||||
<h3 id="org7fa2b02"><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-org1b72d82" class="outline-4">
|
||||
<h4 id="org1b72d82"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgc5d2c0c" class="outline-4">
|
||||
<h4 id="orgc5d2c0c"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org562f795" class="outline-2">
|
||||
<h2 id="org562f795"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge342d87" class="outline-2">
|
||||
<h2 id="orge342d87"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge2d1605" class="outline-3">
|
||||
<h3 id="orge2d1605"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgc2702da" class="outline-3">
|
||||
<h3 id="orgc2702da"><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-orgf4e5bc6" class="outline-4">
|
||||
<h4 id="orgf4e5bc6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4d68bf2" class="outline-4">
|
||||
<h4 id="org4d68bf2"><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-orga5d62e2" class="outline-4">
|
||||
<h4 id="orga5d62e2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org0f0c0b6" class="outline-4">
|
||||
<h4 id="org0f0c0b6"><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-org4fa74ea" class="outline-4">
|
||||
<h4 id="org4fa74ea"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org9236acd" class="outline-4">
|
||||
<h4 id="org9236acd"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgfc38d42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org420d4c5" 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-org4329f0a" class="outline-4">
|
||||
<h4 id="org4329f0a"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org68d30ad" class="outline-4">
|
||||
<h4 id="org68d30ad"><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-orgd5e7d9a" class="outline-3">
|
||||
<h3 id="orgd5e7d9a"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org7250740" class="outline-3">
|
||||
<h3 id="org7250740"><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-orge8536ad" class="outline-4">
|
||||
<h4 id="orge8536ad"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1fb35f6" class="outline-4">
|
||||
<h4 id="org1fb35f6"><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-orgd36628e" class="outline-4">
|
||||
<h4 id="orgd36628e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org95fe279" class="outline-4">
|
||||
<h4 id="org95fe279"><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-org6850b6a" class="outline-4">
|
||||
<h4 id="org6850b6a"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org8f24c51" class="outline-4">
|
||||
<h4 id="org8f24c51"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgffdecb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ca803e" 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-org3f7e852" class="outline-4">
|
||||
<h4 id="org3f7e852"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org41261f7" class="outline-4">
|
||||
<h4 id="org41261f7"><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-orgb5cc067" class="outline-3">
|
||||
<h3 id="orgb5cc067"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org3f743a1" class="outline-3">
|
||||
<h3 id="org3f743a1"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#orgf125353">1. Context</a>
|
||||
<li><a href="#org528c21f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgea2ea28">1.1. Data structure</a></li>
|
||||
<li><a href="#org1062d44">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf15c6c5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5ea0541">1.4. Test</a></li>
|
||||
<li><a href="#org5fb8cd8">1.1. Data structure</a></li>
|
||||
<li><a href="#org207cda5">1.2. Access functions</a></li>
|
||||
<li><a href="#org9878aae">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org52d6fd9">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc357a85">2. Computation</a>
|
||||
<li><a href="#org378eb2f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfb97cb">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgd50112b">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org69cf818">2.1.1. Get</a></li>
|
||||
<li><a href="#org3e7a4e3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7b1a439">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd29ca36">2.1.1. Get</a></li>
|
||||
<li><a href="#orgff25326">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9183433">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ec8e35">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org3a54d39">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org706a842">2.2.1. Get</a></li>
|
||||
<li><a href="#org0565d68">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcd2a90a">2.2.3. Test</a></li>
|
||||
<li><a href="#org50bb0a5">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb9693e1">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7cf4544">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-orgf125353" class="outline-2">
|
||||
<h2 id="orgf125353"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org528c21f" class="outline-2">
|
||||
<h2 id="org528c21f"><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-orgea2ea28" class="outline-3">
|
||||
<h3 id="orgea2ea28"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5fb8cd8" class="outline-3">
|
||||
<h3 id="org5fb8cd8"><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-org1062d44" class="outline-3">
|
||||
<h3 id="org1062d44"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org207cda5" class="outline-3">
|
||||
<h3 id="org207cda5"><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-orgf15c6c5" class="outline-3">
|
||||
<h3 id="orgf15c6c5"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9878aae" class="outline-3">
|
||||
<h3 id="org9878aae"><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-org5ea0541" class="outline-3">
|
||||
<h3 id="org5ea0541"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org52d6fd9" class="outline-3">
|
||||
<h3 id="org52d6fd9"><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-orgc357a85" class="outline-2">
|
||||
<h2 id="orgc357a85"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org378eb2f" class="outline-2">
|
||||
<h2 id="org378eb2f"><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-orgdfb97cb" class="outline-3">
|
||||
<h3 id="orgdfb97cb"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgd50112b" class="outline-3">
|
||||
<h3 id="orgd50112b"><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-org69cf818" class="outline-4">
|
||||
<h4 id="org69cf818"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd29ca36" class="outline-4">
|
||||
<h4 id="orgd29ca36"><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-org3e7a4e3" class="outline-4">
|
||||
<h4 id="org3e7a4e3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgff25326" class="outline-4">
|
||||
<h4 id="orgff25326"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5e6cabf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1958389" 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-org7b1a439" class="outline-4">
|
||||
<h4 id="org7b1a439"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9183433" class="outline-4">
|
||||
<h4 id="org9183433"><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-org3ec8e35" class="outline-3">
|
||||
<h3 id="org3ec8e35"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org3a54d39" class="outline-3">
|
||||
<h3 id="org3a54d39"><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-org706a842" class="outline-4">
|
||||
<h4 id="org706a842"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org50bb0a5" class="outline-4">
|
||||
<h4 id="org50bb0a5"><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-org0565d68" class="outline-4">
|
||||
<h4 id="org0565d68"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb9693e1" class="outline-4">
|
||||
<h4 id="orgb9693e1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge8c9551" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b3b73b" 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-orgcd2a90a" class="outline-4">
|
||||
<h4 id="orgcd2a90a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org7cf4544" class="outline-4">
|
||||
<h4 id="org7cf4544"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:50 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#orgd892dd7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga946bf4">2. Precision</a></li>
|
||||
<li><a href="#org9845a16">3. Range</a></li>
|
||||
<li><a href="#org6c29f22">4. Helper functions</a></li>
|
||||
<li><a href="#org50a1a23">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgde96885">2. Precision</a></li>
|
||||
<li><a href="#orgb8f1f78">3. Range</a></li>
|
||||
<li><a href="#org0ae33c9">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd892dd7" class="outline-2">
|
||||
<h2 id="orgd892dd7"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org50a1a23" class="outline-2">
|
||||
<h2 id="org50a1a23"><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="org50b61e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48a0c52" 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-orga946bf4" class="outline-2">
|
||||
<h2 id="orga946bf4"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgde96885" class="outline-2">
|
||||
<h2 id="orgde96885"><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-org9845a16" class="outline-2">
|
||||
<h2 id="org9845a16"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgb8f1f78" class="outline-2">
|
||||
<h2 id="orgb8f1f78"><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-org6c29f22" class="outline-2">
|
||||
<h2 id="org6c29f22"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org0ae33c9" class="outline-2">
|
||||
<h2 id="org0ae33c9"><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: 2022-10-11 Tue 07:50</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org9c3f30f">1. Context</a>
|
||||
<li><a href="#orgaa05cb4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc560c47">1.1. Data structure</a></li>
|
||||
<li><a href="#org7ecb857">1.2. Access functions</a>
|
||||
<li><a href="#org581a224">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd9d8b2c">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdf3353">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orge4b9be2">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgd4c4eab">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgcc102a2">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ddd19a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2e6b0ca">1.4. Test</a></li>
|
||||
<li><a href="#orga233e47">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb83bd5f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c3f30f" class="outline-2">
|
||||
<h2 id="org9c3f30f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgaa05cb4" class="outline-2">
|
||||
<h2 id="orgaa05cb4"><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-orgc560c47" class="outline-3">
|
||||
<h3 id="orgc560c47"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org581a224" class="outline-3">
|
||||
<h3 id="org581a224"><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-org7ecb857" class="outline-3">
|
||||
<h3 id="org7ecb857"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd9d8b2c" class="outline-3">
|
||||
<h3 id="orgd9d8b2c"><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-orgbdf3353" class="outline-4">
|
||||
<h4 id="orgbdf3353"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgd4c4eab" class="outline-4">
|
||||
<h4 id="orgd4c4eab"><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-orge4b9be2" class="outline-4">
|
||||
<h4 id="orge4b9be2"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgcc102a2" class="outline-4">
|
||||
<h4 id="orgcc102a2"><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-org1ddd19a" class="outline-3">
|
||||
<h3 id="org1ddd19a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga233e47" class="outline-3">
|
||||
<h3 id="orga233e47"><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-org2e6b0ca" class="outline-3">
|
||||
<h3 id="org2e6b0ca"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb83bd5f" class="outline-3">
|
||||
<h3 id="orgb83bd5f"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org551d988">1. Headers</a></li>
|
||||
<li><a href="#orgf7d3866">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org014d8ca">1. Headers</a></li>
|
||||
<li><a href="#orgf906e7d">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgc783e9b">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org211480a">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org04caa53">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0a368be">2.1.2. C header</a></li>
|
||||
<li><a href="#orgad518cd">2.1.3. C source</a></li>
|
||||
<li><a href="#org794442f">2.1.4. Performance</a></li>
|
||||
<li><a href="#org323149e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org8f8679b">2.1.2. C header</a></li>
|
||||
<li><a href="#org2e15e9e">2.1.3. C source</a></li>
|
||||
<li><a href="#orga674dde">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd7d87a9">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgef2f8bb">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org082324d">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orge56d85e">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org475eb63">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf4a7698">3.1.2. C header</a></li>
|
||||
<li><a href="#orgef63824">3.1.3. C source</a></li>
|
||||
<li><a href="#org2fb25ec">3.1.4. Performance</a></li>
|
||||
<li><a href="#orga59b96c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge8b5757">3.1.2. C header</a></li>
|
||||
<li><a href="#org2c6453c">3.1.3. C source</a></li>
|
||||
<li><a href="#orgb1f5fa1">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32abde4">4. Woodbury 3x3</a>
|
||||
<li><a href="#org01e4906">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org582ead4">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org464732f">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org141bd96">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org03e6274">4.1.2. C header</a></li>
|
||||
<li><a href="#org598026b">4.1.3. C source</a></li>
|
||||
<li><a href="#org63d1cb5">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orge9475eb">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf830025">4.1.2. C header</a></li>
|
||||
<li><a href="#orged31a58">4.1.3. C source</a></li>
|
||||
<li><a href="#org7e0b9c2">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org754be12">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgcd04658">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org3a563fa">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org89c8874">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org237ef98">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgac83189">5.1.2. C header</a></li>
|
||||
<li><a href="#orged90f0a">5.1.3. C source</a></li>
|
||||
<li><a href="#org1a0ed01">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgd644c18">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org1e6ade0">5.1.2. C header</a></li>
|
||||
<li><a href="#orga216f3c">5.1.3. C source</a></li>
|
||||
<li><a href="#orgb07ef93">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org142502b">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgdf5fdb8">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org422629b">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org93a0b7e">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org94b2a7e">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc55cec3">6.1.2. C header</a></li>
|
||||
<li><a href="#org67d6422">6.1.3. C source</a></li>
|
||||
<li><a href="#orgb1799ac">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgcd8c996">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org9487bd5">6.1.2. C header</a></li>
|
||||
<li><a href="#org939a592">6.1.3. C source</a></li>
|
||||
<li><a href="#orgad30adf">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffcdb6d">7. Helper Functions</a>
|
||||
<li><a href="#org49fcb48">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7f92790">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgda3f23e">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd699d93">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org8159218">7.1.2. C header</a></li>
|
||||
<li><a href="#orgccc391c">7.1.3. C source</a></li>
|
||||
<li><a href="#orgd4e4e2a">7.1.4. Performance</a></li>
|
||||
<li><a href="#org2176f2a">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb19ef8e">7.1.2. C header</a></li>
|
||||
<li><a href="#orgd835a4d">7.1.3. C source</a></li>
|
||||
<li><a href="#orge7549e2">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgadd0348">8. End of files</a></li>
|
||||
<li><a href="#org6e5cc62">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org551d988" class="outline-2">
|
||||
<h2 id="org551d988"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org014d8ca" class="outline-2">
|
||||
<h2 id="org014d8ca"><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-orgf7d3866" class="outline-2">
|
||||
<h2 id="orgf7d3866"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgf906e7d" class="outline-2">
|
||||
<h2 id="orgf906e7d"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc783e9b" class="outline-3">
|
||||
<h3 id="orgc783e9b"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org211480a" class="outline-3">
|
||||
<h3 id="org211480a"><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="org29ea6a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94e1da8" 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-org04caa53" class="outline-4">
|
||||
<h4 id="org04caa53"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org323149e" class="outline-4">
|
||||
<h4 id="org323149e"><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-org0a368be" class="outline-4">
|
||||
<h4 id="org0a368be"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8f8679b" class="outline-4">
|
||||
<h4 id="org8f8679b"><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-orgad518cd" class="outline-4">
|
||||
<h4 id="orgad518cd"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2e15e9e" class="outline-4">
|
||||
<h4 id="org2e15e9e"><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-org794442f" class="outline-4">
|
||||
<h4 id="org794442f"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga674dde" class="outline-4">
|
||||
<h4 id="orga674dde"><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-orgd7d87a9" class="outline-2">
|
||||
<h2 id="orgd7d87a9"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgef2f8bb" class="outline-2">
|
||||
<h2 id="orgef2f8bb"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org082324d" class="outline-3">
|
||||
<h3 id="org082324d"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orge56d85e" class="outline-3">
|
||||
<h3 id="orge56d85e"><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="org699e984" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc349391" 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-org475eb63" class="outline-4">
|
||||
<h4 id="org475eb63"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga59b96c" class="outline-4">
|
||||
<h4 id="orga59b96c"><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-orgf4a7698" class="outline-4">
|
||||
<h4 id="orgf4a7698"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge8b5757" class="outline-4">
|
||||
<h4 id="orge8b5757"><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-orgef63824" class="outline-4">
|
||||
<h4 id="orgef63824"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2c6453c" class="outline-4">
|
||||
<h4 id="org2c6453c"><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-org2fb25ec" class="outline-4">
|
||||
<h4 id="org2fb25ec"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb1f5fa1" class="outline-4">
|
||||
<h4 id="orgb1f5fa1"><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-org32abde4" class="outline-2">
|
||||
<h2 id="org32abde4"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org01e4906" class="outline-2">
|
||||
<h2 id="org01e4906"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org582ead4" class="outline-3">
|
||||
<h3 id="org582ead4"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org464732f" class="outline-3">
|
||||
<h3 id="org464732f"><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="org69ed158" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c1b3df" 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-org141bd96" class="outline-4">
|
||||
<h4 id="org141bd96"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge9475eb" class="outline-4">
|
||||
<h4 id="orge9475eb"><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-org03e6274" class="outline-4">
|
||||
<h4 id="org03e6274"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf830025" class="outline-4">
|
||||
<h4 id="orgf830025"><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-org598026b" class="outline-4">
|
||||
<h4 id="org598026b"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orged31a58" class="outline-4">
|
||||
<h4 id="orged31a58"><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-org63d1cb5" class="outline-4">
|
||||
<h4 id="org63d1cb5"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7e0b9c2" class="outline-4">
|
||||
<h4 id="org7e0b9c2"><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-org754be12" class="outline-2">
|
||||
<h2 id="org754be12"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgcd04658" class="outline-2">
|
||||
<h2 id="orgcd04658"><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-org3a563fa" class="outline-3">
|
||||
<h3 id="org3a563fa"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org89c8874" class="outline-3">
|
||||
<h3 id="org89c8874"><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="org11612a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8cccabe" 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-org237ef98" class="outline-4">
|
||||
<h4 id="org237ef98"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd644c18" class="outline-4">
|
||||
<h4 id="orgd644c18"><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-orgac83189" class="outline-4">
|
||||
<h4 id="orgac83189"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1e6ade0" class="outline-4">
|
||||
<h4 id="org1e6ade0"><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-orged90f0a" class="outline-4">
|
||||
<h4 id="orged90f0a"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga216f3c" class="outline-4">
|
||||
<h4 id="orga216f3c"><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-org1a0ed01" class="outline-4">
|
||||
<h4 id="org1a0ed01"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgb07ef93" class="outline-4">
|
||||
<h4 id="orgb07ef93"><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-org142502b" class="outline-2">
|
||||
<h2 id="org142502b"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgdf5fdb8" class="outline-2">
|
||||
<h2 id="orgdf5fdb8"><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-org422629b" class="outline-3">
|
||||
<h3 id="org422629b"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org93a0b7e" class="outline-3">
|
||||
<h3 id="org93a0b7e"><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="org4907868" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2f1df87" 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-org94b2a7e" class="outline-4">
|
||||
<h4 id="org94b2a7e"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcd8c996" class="outline-4">
|
||||
<h4 id="orgcd8c996"><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-orgc55cec3" class="outline-4">
|
||||
<h4 id="orgc55cec3"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9487bd5" class="outline-4">
|
||||
<h4 id="org9487bd5"><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-org67d6422" class="outline-4">
|
||||
<h4 id="org67d6422"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org939a592" class="outline-4">
|
||||
<h4 id="org939a592"><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-orgb1799ac" class="outline-4">
|
||||
<h4 id="orgb1799ac"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgad30adf" class="outline-4">
|
||||
<h4 id="orgad30adf"><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-orgffcdb6d" class="outline-2">
|
||||
<h2 id="orgffcdb6d"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org49fcb48" class="outline-2">
|
||||
<h2 id="org49fcb48"><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-org7f92790" class="outline-3">
|
||||
<h3 id="org7f92790"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgda3f23e" class="outline-3">
|
||||
<h3 id="orgda3f23e"><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="org4f9e7a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org911b09b" 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-orgd699d93" class="outline-4">
|
||||
<h4 id="orgd699d93"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2176f2a" class="outline-4">
|
||||
<h4 id="org2176f2a"><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-org8159218" class="outline-4">
|
||||
<h4 id="org8159218"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb19ef8e" class="outline-4">
|
||||
<h4 id="orgb19ef8e"><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-orgccc391c" class="outline-4">
|
||||
<h4 id="orgccc391c"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd835a4d" class="outline-4">
|
||||
<h4 id="orgd835a4d"><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-orgd4e4e2a" class="outline-4">
|
||||
<h4 id="orgd4e4e2a"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge7549e2" class="outline-4">
|
||||
<h4 id="orge7549e2"><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-orgadd0348" class="outline-2">
|
||||
<h2 id="orgadd0348"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org6e5cc62" class="outline-2">
|
||||
<h2 id="org6e5cc62"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#orge21f825">1. CHBrClF</a>
|
||||
<li><a href="#orgf691863">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc3dc91">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org19491bd">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org501da39">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org5a892cc">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orge2b535e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org07c1049">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org2f6e8e7">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org48e6cc1">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a689be">2. N2</a>
|
||||
<li><a href="#orge8b0c0e">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org902abd2">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3a9e3d8">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orge31879d">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org021a860">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org29a7747">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7d3db0a">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge21f825" class="outline-2">
|
||||
<h2 id="orge21f825"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgf691863" class="outline-2">
|
||||
<h2 id="orgf691863"><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-orgbc3dc91" class="outline-3">
|
||||
<h3 id="orgbc3dc91"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge2b535e" class="outline-3">
|
||||
<h3 id="orge2b535e"><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-org19491bd" class="outline-3">
|
||||
<h3 id="org19491bd"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org07c1049" class="outline-3">
|
||||
<h3 id="org07c1049"><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-org501da39" class="outline-3">
|
||||
<h3 id="org501da39"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org2f6e8e7" class="outline-3">
|
||||
<h3 id="org2f6e8e7"><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-org5a892cc" class="outline-3">
|
||||
<h3 id="org5a892cc"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org48e6cc1" class="outline-3">
|
||||
<h3 id="org48e6cc1"><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-org8a689be" class="outline-2">
|
||||
<h2 id="org8a689be"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orge8b0c0e" class="outline-2">
|
||||
<h2 id="orge8b0c0e"><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-org902abd2" class="outline-3">
|
||||
<h3 id="org902abd2"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org021a860" class="outline-3">
|
||||
<h3 id="org021a860"><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-org3a9e3d8" class="outline-3">
|
||||
<h3 id="org3a9e3d8"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org29a7747" class="outline-3">
|
||||
<h3 id="org29a7747"><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-orge31879d" class="outline-3">
|
||||
<h3 id="orge31879d"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org7d3db0a" class="outline-3">
|
||||
<h3 id="org7d3db0a"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:51 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#orga185ba9">1. Local functions</a>
|
||||
<li><a href="#org0f600b1">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org558e342">1.1. Open file</a></li>
|
||||
<li><a href="#org7ab8a68">1.2. Electron</a></li>
|
||||
<li><a href="#org5fb346c">1.3. Nucleus</a>
|
||||
<li><a href="#orgee8653d">1.1. Open file</a></li>
|
||||
<li><a href="#org5b35928">1.2. Electron</a></li>
|
||||
<li><a href="#org91c6910">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org918c66a">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org35db08c">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org52644f9">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org521034a">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgcedeaf4">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge5495e2">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org98d9afb">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgd0ca365">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org4621620">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9acb241">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org188a17b">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgdf9a50a">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org630cfd2">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org0ed4ecf">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org48fa70d">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org356dca6">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org89dc0e3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org99936e3">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge599eb0">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org913d1df">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0410c5c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org6b21c43">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgec491e4">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org5d7d3ef">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org3b42298">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgf5c6068">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgab50abb">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org450caf8">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgbad9596">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org98ca61a">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org5cb6f60">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgfb9ec8d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgdaf75f7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb1cac7e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge28af12">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1ebfe8a">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga04f04c">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgeb9aecb">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org6798509">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org44ceb5a">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgc5de926">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org025ab6d">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ec8494">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org7dea4b4">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b68cc7">2. Read everything</a></li>
|
||||
<li><a href="#orgc017f2b">3. Test</a>
|
||||
<li><a href="#orgab6dcd7">2. Read everything</a></li>
|
||||
<li><a href="#org44ad406">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org35f9e2f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org0c7ba2e">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6f6f4b5">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org73dc7c2">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org88c360c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orge23b1fe">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6cd92cb">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org481d743">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-orga185ba9" class="outline-2">
|
||||
<h2 id="orga185ba9"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org0f600b1" class="outline-2">
|
||||
<h2 id="org0f600b1"><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-org558e342" class="outline-3">
|
||||
<h3 id="org558e342"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgee8653d" class="outline-3">
|
||||
<h3 id="orgee8653d"><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
|
||||
@ -414,7 +414,7 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
file = trexio_open(file_name, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5, rc);
|
||||
<span style="color: #a020f0;">if</span> (file != <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> file;
|
||||
|
||||
*rc = failwith QMCKL_FAILURE;
|
||||
*rc = QMCKL_FAILURE;
|
||||
/* <span style="color: #b22222;">TODO</span>
|
||||
<span style="color: #b22222;"> return qmckl_failwith( context,</span>
|
||||
<span style="color: #b22222;"> QMCKL_FAILURE,</span>
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ab8a68" class="outline-3">
|
||||
<h3 id="org7ab8a68"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org5b35928" class="outline-3">
|
||||
<h3 id="org5b35928"><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-org5fb346c" class="outline-3">
|
||||
<h3 id="org5fb346c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org91c6910" class="outline-3">
|
||||
<h3 id="org91c6910"><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-org918c66a" class="outline-4">
|
||||
<h4 id="org918c66a"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org521034a" class="outline-4">
|
||||
<h4 id="org521034a"><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-org35db08c" class="outline-4">
|
||||
<h4 id="org35db08c"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgcedeaf4" class="outline-4">
|
||||
<h4 id="orgcedeaf4"><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-org52644f9" class="outline-4">
|
||||
<h4 id="org52644f9"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orge5495e2" class="outline-4">
|
||||
<h4 id="orge5495e2"><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-org98d9afb" class="outline-3">
|
||||
<h3 id="org98d9afb"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgd0ca365" class="outline-3">
|
||||
<h3 id="orgd0ca365"><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-org4621620" class="outline-4">
|
||||
<h4 id="org4621620"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgec491e4" class="outline-4">
|
||||
<h4 id="orgec491e4"><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-org9acb241" class="outline-4">
|
||||
<h4 id="org9acb241"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org5d7d3ef" class="outline-4">
|
||||
<h4 id="org5d7d3ef"><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-org188a17b" class="outline-4">
|
||||
<h4 id="org188a17b"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org3b42298" class="outline-4">
|
||||
<h4 id="org3b42298"><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-orgdf9a50a" class="outline-4">
|
||||
<h4 id="orgdf9a50a"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgf5c6068" class="outline-4">
|
||||
<h4 id="orgf5c6068"><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-org630cfd2" class="outline-4">
|
||||
<h4 id="org630cfd2"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgab50abb" class="outline-4">
|
||||
<h4 id="orgab50abb"><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-org0ed4ecf" class="outline-4">
|
||||
<h4 id="org0ed4ecf"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org450caf8" class="outline-4">
|
||||
<h4 id="org450caf8"><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-org48fa70d" class="outline-4">
|
||||
<h4 id="org48fa70d"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgbad9596" class="outline-4">
|
||||
<h4 id="orgbad9596"><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-org356dca6" class="outline-4">
|
||||
<h4 id="org356dca6"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org98ca61a" class="outline-4">
|
||||
<h4 id="org98ca61a"><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-org89dc0e3" class="outline-4">
|
||||
<h4 id="org89dc0e3"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org5cb6f60" class="outline-4">
|
||||
<h4 id="org5cb6f60"><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-org99936e3" class="outline-4">
|
||||
<h4 id="org99936e3"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgfb9ec8d" class="outline-4">
|
||||
<h4 id="orgfb9ec8d"><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-orge599eb0" class="outline-4">
|
||||
<h4 id="orge599eb0"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgdaf75f7" class="outline-4">
|
||||
<h4 id="orgdaf75f7"><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-org913d1df" class="outline-4">
|
||||
<h4 id="org913d1df"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgb1cac7e" class="outline-4">
|
||||
<h4 id="orgb1cac7e"><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-org0410c5c" class="outline-4">
|
||||
<h4 id="org0410c5c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orge28af12" class="outline-4">
|
||||
<h4 id="orge28af12"><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-org6b21c43" class="outline-4">
|
||||
<h4 id="org6b21c43"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org1ebfe8a" class="outline-4">
|
||||
<h4 id="org1ebfe8a"><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-orga04f04c" class="outline-3">
|
||||
<h3 id="orga04f04c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgeb9aecb" class="outline-3">
|
||||
<h3 id="orgeb9aecb"><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-org6798509" class="outline-4">
|
||||
<h4 id="org6798509"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgc5de926" class="outline-4">
|
||||
<h4 id="orgc5de926"><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-org44ceb5a" class="outline-4">
|
||||
<h4 id="org44ceb5a"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org025ab6d" class="outline-4">
|
||||
<h4 id="org025ab6d"><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-org8ec8494" class="outline-3">
|
||||
<h3 id="org8ec8494"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org7dea4b4" class="outline-3">
|
||||
<h3 id="org7dea4b4"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0b68cc7" class="outline-2">
|
||||
<h2 id="org0b68cc7"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgab6dcd7" class="outline-2">
|
||||
<h2 id="orgab6dcd7"><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-orgc017f2b" class="outline-2">
|
||||
<h2 id="orgc017f2b"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org44ad406" class="outline-2">
|
||||
<h2 id="org44ad406"><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-org35f9e2f" class="outline-4">
|
||||
<h4 id="org35f9e2f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org88c360c" class="outline-4">
|
||||
<h4 id="org88c360c"><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-org0c7ba2e" class="outline-4">
|
||||
<h4 id="org0c7ba2e"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orge23b1fe" class="outline-4">
|
||||
<h4 id="orge23b1fe"><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-org6f6f4b5" class="outline-4">
|
||||
<h4 id="org6f6f4b5"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org6cd92cb" class="outline-4">
|
||||
<h4 id="org6cd92cb"><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-org73dc7c2" class="outline-4">
|
||||
<h4 id="org73dc7c2"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org481d743" class="outline-4">
|
||||
<h4 id="org481d743"><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: 2022-10-11 Tue 07:51</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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>
|
||||
<!-- 2022-10-11 Tue 07:50 -->
|
||||
<!-- 2022-10-11 Tue 07:56 -->
|
||||
<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="#org46f0ece">1. Verificarlo probes</a>
|
||||
<li><a href="#orgdb0ec8b">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe7a678">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgbfb6db6">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org5eafecb">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdd30168">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgf115456">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org470e626">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3b7dd05">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orge0a0875">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8948fb1">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2d8fa9e">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="#org5290699">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org8855db3">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46f0ece" class="outline-2">
|
||||
<h2 id="org46f0ece"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgdb0ec8b" class="outline-2">
|
||||
<h2 id="orgdb0ec8b"><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-orgbe7a678" class="outline-3">
|
||||
<h3 id="orgbe7a678"><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-org470e626" class="outline-3">
|
||||
<h3 id="org470e626"><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-orgbfb6db6" class="outline-3">
|
||||
<h3 id="orgbfb6db6"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org3b7dd05" class="outline-3">
|
||||
<h3 id="org3b7dd05"><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-org5eafecb" class="outline-3">
|
||||
<h3 id="org5eafecb"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orge0a0875" class="outline-3">
|
||||
<h3 id="orge0a0875"><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-orgdd30168" class="outline-3">
|
||||
<h3 id="orgdd30168"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org8948fb1" class="outline-3">
|
||||
<h3 id="org8948fb1"><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-orgf115456" class="outline-3">
|
||||
<h3 id="orgf115456"><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-org2d8fa9e" class="outline-3">
|
||||
<h3 id="org2d8fa9e"><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-org5290699" class="outline-2">
|
||||
<h2 id="org5290699"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org8855db3" class="outline-2">
|
||||
<h2 id="org8855db3"><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: 2022-10-11 Tue 07:50</p>
|
||||
<p class="date">Created: 2022-10-11 Tue 07:56</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