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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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<!-- 2022-02-01 Tue 13:22 -->
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<!-- 2022-02-04 Fri 09:23 -->
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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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@ -361,7 +361,7 @@ 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: 2022-02-01 Tue 13:22</p>
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||||
<p class="date">Created: 2022-02-04 Fri 09:23</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-02-01 Tue 13:22 -->
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<!-- 2022-02-04 Fri 09:23 -->
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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>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org70d9336">1. Installing QMCkl</a>
|
||||
<li><a href="#org3268f50">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org5801ece">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orge675fa7">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgedebc67">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org16300fc">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="#orgb7ad6ba">2. Using QMCkl</a></li>
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||||
<li><a href="#orga12eba0">3. Developing in QMCkl</a>
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||||
<li><a href="#org3a2b604">2. Using QMCkl</a></li>
|
||||
<li><a href="#org573db27">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org9902cf6">3.1. Literate programming</a></li>
|
||||
<li><a href="#org0a067b9">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgfd349fb">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org7c5690f">3.4. Coding rules</a></li>
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||||
<li><a href="#orgc72d251">3.5. Design of the library</a></li>
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||||
<li><a href="#org34ecf61">3.6. Naming conventions</a></li>
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||||
<li><a href="#org1f41fbf">3.7. Application programming interface</a></li>
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||||
<li><a href="#orgba9a3f6">3.8. Global state</a></li>
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||||
<li><a href="#org4aafdf3">3.9. Headers</a></li>
|
||||
<li><a href="#org92f59a7">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgc5108ad">3.11. High-level functions</a></li>
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||||
<li><a href="#org4083dbf">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org8d6145a">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgeace821">3.1. Literate programming</a></li>
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||||
<li><a href="#org7cb18d7">3.2. Source code editing</a></li>
|
||||
<li><a href="#org2501777">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org340679c">3.4. Coding rules</a></li>
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||||
<li><a href="#org5284581">3.5. Design of the library</a></li>
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||||
<li><a href="#orgb50c6f4">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgb73aa36">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org0d9daa9">3.8. Global state</a></li>
|
||||
<li><a href="#orgba30a8a">3.9. Headers</a></li>
|
||||
<li><a href="#org762eadd">3.10. Low-level functions</a></li>
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||||
<li><a href="#org3f4ca12">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgb4e1ded">3.12. Numerical precision</a></li>
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<li><a href="#orge837be7">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-org70d9336" class="outline-2">
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||||
<h2 id="org70d9336"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org3268f50" class="outline-2">
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||||
<h2 id="org3268f50"><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-org5801ece" class="outline-3">
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||||
<h3 id="org5801ece"><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-orgedebc67" class="outline-3">
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||||
<h3 id="orgedebc67"><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-orge675fa7" class="outline-3">
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<h3 id="orge675fa7"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org16300fc" class="outline-3">
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||||
<h3 id="org16300fc"><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-orgb7ad6ba" class="outline-2">
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<h2 id="orgb7ad6ba"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org3a2b604" class="outline-2">
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<h2 id="org3a2b604"><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-orga12eba0" class="outline-2">
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<h2 id="orga12eba0"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org573db27" class="outline-2">
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<h2 id="org573db27"><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-org9902cf6" class="outline-3">
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<h3 id="org9902cf6"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgeace821" class="outline-3">
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||||
<h3 id="orgeace821"><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-org0a067b9" class="outline-3">
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<h3 id="org0a067b9"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org7cb18d7" class="outline-3">
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||||
<h3 id="org7cb18d7"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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||||
<p>
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||||
For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orgfd349fb" class="outline-3">
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<h3 id="orgfd349fb"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org2501777" class="outline-3">
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<h3 id="org2501777"><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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||||
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||||
<div id="outline-container-org7c5690f" class="outline-3">
|
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<h3 id="org7c5690f"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org340679c" class="outline-3">
|
||||
<h3 id="org340679c"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -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-orgc72d251" class="outline-3">
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||||
<h3 id="orgc72d251"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org5284581" class="outline-3">
|
||||
<h3 id="org5284581"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -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-org34ecf61" class="outline-3">
|
||||
<h3 id="org34ecf61"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgb50c6f4" class="outline-3">
|
||||
<h3 id="orgb50c6f4"><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>
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||||
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||||
<div id="outline-container-org1f41fbf" class="outline-3">
|
||||
<h3 id="org1f41fbf"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgb73aa36" class="outline-3">
|
||||
<h3 id="orgb73aa36"><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-orgba9a3f6" class="outline-3">
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||||
<h3 id="orgba9a3f6"><span class="section-number-3">3.8</span> Global state</h3>
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<div id="outline-container-org0d9daa9" class="outline-3">
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||||
<h3 id="org0d9daa9"><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>
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Global variables should be avoided in the library, because it is
|
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possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
|
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orge25d67f">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgc35cc0b">=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-org4aafdf3" class="outline-3">
|
||||
<h3 id="org4aafdf3"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-orgba30a8a" class="outline-3">
|
||||
<h3 id="orgba30a8a"><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-org92f59a7" class="outline-3">
|
||||
<h3 id="org92f59a7"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org762eadd" class="outline-3">
|
||||
<h3 id="org762eadd"><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="#orge25d67f"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgc35cc0b"><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-orgc5108ad" class="outline-3">
|
||||
<h3 id="orgc5108ad"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org3f4ca12" class="outline-3">
|
||||
<h3 id="org3f4ca12"><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-org4083dbf" class="outline-3">
|
||||
<h3 id="org4083dbf"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgb4e1ded" class="outline-3">
|
||||
<h3 id="orgb4e1ded"><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="#orge25d67f"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgc35cc0b"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d6145a" class="outline-3">
|
||||
<h3 id="org8d6145a"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orge837be7" class="outline-3">
|
||||
<h3 id="orge837be7"><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: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_ao.html
150
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>
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<!-- 2022-02-04 Fri 09:23 -->
|
||||
<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>
|
||||
@ -333,53 +333,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org351f339">1. Introduction</a></li>
|
||||
<li><a href="#org4191652">2. Context</a>
|
||||
<li><a href="#org473fb86">1. Introduction</a></li>
|
||||
<li><a href="#org5a6066f">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge883623">2.1. Constant data</a>
|
||||
<li><a href="#org8d8cb18">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org188e63a">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgc4a1fc9">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe11b11">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc0b0941">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org41bca17">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org93fe5fa">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5e5c91">2.1.2. Access functions</a>
|
||||
<li><a href="#org5c8f82f">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd050777">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org12b6f4b">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org22f5a51">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3ba1bf0">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7680e3">2.2. Computed data</a>
|
||||
<li><a href="#org169e59f">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org0fe7a73">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd6869b7">2.2.2. Access functions</a></li>
|
||||
<li><a href="#org67facd2">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org2bd645a">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org83d5fdf">3. Radial part</a>
|
||||
<li><a href="#orgd06cca0">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2c5053">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgaa83acb">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orga071496">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org47131af">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgc7e89ea">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org694dbf9">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org161a495">4. Polynomial part</a>
|
||||
<li><a href="#org4c561b3">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org90d27b3">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org60b01e2">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orga6de2df">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org0d57e50">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8fbaaf">5. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#org79395f6">5. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org351f339" class="outline-2">
|
||||
<h2 id="org351f339"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org473fb86" class="outline-2">
|
||||
<h2 id="org473fb86"><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
|
||||
@ -432,19 +432,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4191652" class="outline-2">
|
||||
<h2 id="org4191652"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org5a6066f" class="outline-2">
|
||||
<h2 id="org5a6066f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge883623" class="outline-3">
|
||||
<h3 id="orge883623"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org8d8cb18" class="outline-3">
|
||||
<h3 id="org8d8cb18"><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="orgd94284b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52a23ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -618,7 +618,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org522f838"><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="orgc59485a"><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>,
|
||||
@ -655,7 +655,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9abec74"><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="org4089759"><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>);
|
||||
|
||||
@ -693,17 +693,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org188e63a" class="outline-4">
|
||||
<h4 id="org188e63a"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgc4a1fc9" class="outline-4">
|
||||
<h4 id="orgc4a1fc9"><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="#org4191652">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5a6066f">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe11b11" class="outline-5">
|
||||
<h5 id="orgfe11b11"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org41bca17" class="outline-5">
|
||||
<h5 id="org41bca17"><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
|
||||
@ -827,8 +827,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0b0941" class="outline-5">
|
||||
<h5 id="orgc0b0941"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org93fe5fa" class="outline-5">
|
||||
<h5 id="org93fe5fa"><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>
|
||||
@ -1011,17 +1011,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5e5c91" class="outline-4">
|
||||
<h4 id="orgf5e5c91"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org5c8f82f" class="outline-4">
|
||||
<h4 id="org5c8f82f"><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="#org4191652">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5a6066f">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd050777" class="outline-5">
|
||||
<h5 id="orgd050777"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org22f5a51" class="outline-5">
|
||||
<h5 id="org22f5a51"><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>
|
||||
@ -1143,8 +1143,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12b6f4b" class="outline-5">
|
||||
<h5 id="org12b6f4b"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3ba1bf0" class="outline-5">
|
||||
<h5 id="org3ba1bf0"><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>
|
||||
@ -1328,8 +1328,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7680e3" class="outline-3">
|
||||
<h3 id="orge7680e3"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org169e59f" class="outline-3">
|
||||
<h3 id="org169e59f"><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:
|
||||
@ -1393,8 +1393,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0fe7a73" class="outline-4">
|
||||
<h4 id="org0fe7a73"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org67facd2" class="outline-4">
|
||||
<h4 id="org67facd2"><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
|
||||
@ -1408,8 +1408,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6869b7" class="outline-4">
|
||||
<h4 id="orgd6869b7"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-org2bd645a" class="outline-4">
|
||||
<h4 id="org2bd645a"><span class="section-number-4">2.2.2</span> Access functions</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>
|
||||
@ -1422,7 +1422,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgaa83acb">3.2</a>.
|
||||
See section <a href="#orgc7e89ea">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1435,7 +1435,7 @@ See section <a href="#orgaa83acb">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orga071496">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org694dbf9">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1449,19 +1449,19 @@ evaluated at the current coordinates. See section <a href="#orga071496">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="#orge8fbaaf">5</a>.
|
||||
See section <a href="#org79395f6">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83d5fdf" class="outline-2">
|
||||
<h2 id="org83d5fdf"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgd06cca0" class="outline-2">
|
||||
<h2 id="orgd06cca0"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf2c5053" class="outline-3">
|
||||
<h3 id="orgf2c5053"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org47131af" class="outline-3">
|
||||
<h3 id="org47131af"><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
|
||||
@ -1632,10 +1632,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa83acb" class="outline-3">
|
||||
<h3 id="orgaa83acb"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgc7e89ea" class="outline-3">
|
||||
<h3 id="orgc7e89ea"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org44bd049" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8358186" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1794,10 +1794,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga071496" class="outline-3">
|
||||
<h3 id="orga071496"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org694dbf9" class="outline-3">
|
||||
<h3 id="org694dbf9"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgc12d3a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e4ac06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2036,8 +2036,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org161a495" class="outline-2">
|
||||
<h2 id="org161a495"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org4c561b3" class="outline-2">
|
||||
<h2 id="org4c561b3"><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
|
||||
@ -2057,8 +2057,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90d27b3" class="outline-3">
|
||||
<h3 id="org90d27b3"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orga6de2df" class="outline-3">
|
||||
<h3 id="orga6de2df"><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>
|
||||
@ -2070,7 +2070,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org24fe5c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1700c4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2208,8 +2208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60b01e2" class="outline-3">
|
||||
<h3 id="org60b01e2"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org0d57e50" class="outline-3">
|
||||
<h3 id="org0d57e50"><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 \(\mathbf{R}_i\)
|
||||
@ -2254,7 +2254,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org5ce41a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70d81c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2514,10 +2514,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8fbaaf" class="outline-2">
|
||||
<h2 id="orge8fbaaf"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org79395f6" class="outline-2">
|
||||
<h2 id="org79395f6"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<table id="org111ec5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae01efc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2795,7 +2795,7 @@ 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: 2022-02-01 Tue 13:23</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:23</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
130
qmckl_blas.html
130
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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<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>
|
||||
@ -333,34 +333,34 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3baf304">1. Data types</a>
|
||||
<li><a href="#org41e14bf">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org28c3a7e">1.1. Vector</a></li>
|
||||
<li><a href="#org9951944">1.2. Matrix</a></li>
|
||||
<li><a href="#org1db35b1">1.3. Tensor</a></li>
|
||||
<li><a href="#org9d05fd8">1.4. Reshaping</a>
|
||||
<li><a href="#orgaad8a7a">1.1. Vector</a></li>
|
||||
<li><a href="#org8aa57a5">1.2. Matrix</a></li>
|
||||
<li><a href="#org4a2632c">1.3. Tensor</a></li>
|
||||
<li><a href="#org02f3d82">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org689f1ab">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgd74bf0f">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb7c4fcd">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org33394ff">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga740a0a">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9c44224">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org3ecd47a">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgd6384fc">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb0e007d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org007395a">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org7a4ad9e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9987c81">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde212a1">1.5. Access macros</a></li>
|
||||
<li><a href="#org3a9723e">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgcd22438">1.7. Tests</a></li>
|
||||
<li><a href="#orga27b040">1.5. Access macros</a></li>
|
||||
<li><a href="#org5999f51">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org1b6f6a6">1.7. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge28a062">2. Matrix operations</a>
|
||||
<li><a href="#org7309838">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgba1c24d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7e6491b">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org534a811">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb0a196a">2.4. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org0142f58">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org86d35b0">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org10277f0">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgec5b5c8">2.4. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8d3ec62">2.4.1. Test</a></li>
|
||||
<li><a href="#org8b71f10">2.4.1. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -369,12 +369,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3baf304" class="outline-2">
|
||||
<h2 id="org3baf304"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org41e14bf" class="outline-2">
|
||||
<h2 id="org41e14bf"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org28c3a7e" class="outline-3">
|
||||
<h3 id="org28c3a7e"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgaad8a7a" class="outline-3">
|
||||
<h3 id="orgaad8a7a"><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">
|
||||
|
||||
@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9951944" class="outline-3">
|
||||
<h3 id="org9951944"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org8aa57a5" class="outline-3">
|
||||
<h3 id="org8aa57a5"><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">
|
||||
|
||||
@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1db35b1" class="outline-3">
|
||||
<h3 id="org1db35b1"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org4a2632c" class="outline-3">
|
||||
<h3 id="org4a2632c"><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">
|
||||
|
||||
@ -741,16 +741,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d05fd8" class="outline-3">
|
||||
<h3 id="org9d05fd8"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org02f3d82" class="outline-3">
|
||||
<h3 id="org02f3d82"><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-org689f1ab" class="outline-4">
|
||||
<h4 id="org689f1ab"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org3ecd47a" class="outline-4">
|
||||
<h4 id="org3ecd47a"><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>
|
||||
@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd74bf0f" class="outline-4">
|
||||
<h4 id="orgd74bf0f"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgd6384fc" class="outline-4">
|
||||
<h4 id="orgd6384fc"><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>
|
||||
@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7c4fcd" class="outline-4">
|
||||
<h4 id="orgb7c4fcd"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgb0e007d" class="outline-4">
|
||||
<h4 id="orgb0e007d"><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>
|
||||
@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33394ff" class="outline-4">
|
||||
<h4 id="org33394ff"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org007395a" class="outline-4">
|
||||
<h4 id="org007395a"><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>
|
||||
@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga740a0a" class="outline-4">
|
||||
<h4 id="orga740a0a"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org7a4ad9e" class="outline-4">
|
||||
<h4 id="org7a4ad9e"><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>
|
||||
@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c44224" class="outline-4">
|
||||
<h4 id="org9c44224"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org9987c81" class="outline-4">
|
||||
<h4 id="org9987c81"><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>
|
||||
@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde212a1" class="outline-3">
|
||||
<h3 id="orgde212a1"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orga27b040" class="outline-3">
|
||||
<h3 id="orga27b040"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
||||
@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a9723e" class="outline-3">
|
||||
<h3 id="org3a9723e"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org5999f51" class="outline-3">
|
||||
<h3 id="org5999f51"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1191,8 +1191,8 @@ Converts a matrix to a <code>double*</code>.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgcd22438" class="outline-3">
|
||||
<h3 id="orgcd22438"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div id="outline-container-org1b6f6a6" class="outline-3">
|
||||
<h3 id="org1b6f6a6"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1230,12 +1230,12 @@ Converts a matrix to a <code>double*</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge28a062" class="outline-2">
|
||||
<h2 id="orge28a062"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org7309838" class="outline-2">
|
||||
<h2 id="org7309838"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgba1c24d" class="outline-3">
|
||||
<h3 id="orgba1c24d"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org0142f58" class="outline-3">
|
||||
<h3 id="org0142f58"><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:
|
||||
@ -1247,7 +1247,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgfdb6d74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org79c7f53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e6491b" class="outline-3">
|
||||
<h3 id="org7e6491b"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org86d35b0" class="outline-3">
|
||||
<h3 id="org86d35b0"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -1480,7 +1480,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org0f56d12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb231740" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org534a811" class="outline-3">
|
||||
<h3 id="org534a811"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org10277f0" class="outline-3">
|
||||
<h3 id="org10277f0"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1732,7 +1732,7 @@ 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="orga7ab083" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9527c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1985,8 +1985,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0a196a" class="outline-3">
|
||||
<h3 id="orgb0a196a"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgec5b5c8" class="outline-3">
|
||||
<h3 id="orgec5b5c8"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d3ec62" class="outline-4">
|
||||
<h4 id="org8d3ec62"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div id="outline-container-org8b71f10" class="outline-4">
|
||||
<h4 id="org8b71f10"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -2121,7 +2121,7 @@ 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: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<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="#orgd3b785e">1. Context handling</a>
|
||||
<li><a href="#org6586298">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org6bfd743">1.1. Data structure</a></li>
|
||||
<li><a href="#org8537cf4">1.2. Creation</a></li>
|
||||
<li><a href="#orgbad10e5">1.3. Locking</a></li>
|
||||
<li><a href="#org53f3f89">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org9f643ee">1.5. Destroy</a></li>
|
||||
<li><a href="#orge887779">1.1. Data structure</a></li>
|
||||
<li><a href="#org8f60153">1.2. Creation</a></li>
|
||||
<li><a href="#org07a4ab3">1.3. Locking</a></li>
|
||||
<li><a href="#org441447b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org15a73d1">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3b785e" class="outline-2">
|
||||
<h2 id="orgd3b785e"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org6586298" class="outline-2">
|
||||
<h2 id="org6586298"><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="orgcbb6947"><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="org6fd7802"><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-org6bfd743" class="outline-3">
|
||||
<h3 id="org6bfd743"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge887779" class="outline-3">
|
||||
<h3 id="orge887779"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org8537cf4">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org9f643ee">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org53f3f89">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org8f60153">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org15a73d1">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org441447b">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8537cf4" class="outline-3">
|
||||
<h3 id="org8537cf4"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org8f60153" class="outline-3">
|
||||
<h3 id="org8f60153"><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.
|
||||
@ -511,8 +511,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbad10e5" class="outline-3">
|
||||
<h3 id="orgbad10e5"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org07a4ab3" class="outline-3">
|
||||
<h3 id="org07a4ab3"><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
|
||||
@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53f3f89" class="outline-3">
|
||||
<h3 id="org53f3f89"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org441447b" class="outline-3">
|
||||
<h3 id="org441447b"><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
|
||||
@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9f643ee" class="outline-3">
|
||||
<h3 id="org9f643ee"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org15a73d1" class="outline-3">
|
||||
<h3 id="org15a73d1"><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.
|
||||
@ -661,7 +661,7 @@ 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: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:23 -->
|
||||
<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="#org2365fc7">1. Context</a>
|
||||
<li><a href="#orga083bb2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org36434eb">1.1. Data structure</a></li>
|
||||
<li><a href="#org087fff9">1.2. Access functions</a></li>
|
||||
<li><a href="#org34a0b1d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgdaf4cf7">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org5a3cf23">1.5. Test</a></li>
|
||||
<li><a href="#org859de14">1.1. Data structure</a></li>
|
||||
<li><a href="#org7ff3b34">1.2. Access functions</a></li>
|
||||
<li><a href="#org3974942">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org133c9dd">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org66ccc9e">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1ef955">2. Computation</a>
|
||||
<li><a href="#org86fa0df">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc11b981">2.1. Determinant matrix</a>
|
||||
<li><a href="#org662a5e8">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgad6ab2d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfb84576">2.1.2. Provide</a></li>
|
||||
<li><a href="#org68bdb04">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgcc21c41">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org775f154">2.1.5. Test</a></li>
|
||||
<li><a href="#org8acc602">2.1.1. Get</a></li>
|
||||
<li><a href="#org6027c71">2.1.2. Provide</a></li>
|
||||
<li><a href="#orged1c367">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgfea9a76">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org6e69e37">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2128db0">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org3be0d44">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org0bae5ca">2.2.1. Get</a></li>
|
||||
<li><a href="#org0d3a1e5">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga7e03a9">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org7900738">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org24fcb78">2.2.1. Get</a></li>
|
||||
<li><a href="#org2d14023">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5b6e903">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org676db14">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-org2365fc7" class="outline-2">
|
||||
<h2 id="org2365fc7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga083bb2" class="outline-2">
|
||||
<h2 id="orga083bb2"><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:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36434eb" class="outline-3">
|
||||
<h3 id="org36434eb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org859de14" class="outline-3">
|
||||
<h3 id="org859de14"><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> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org087fff9" class="outline-3">
|
||||
<h3 id="org087fff9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7ff3b34" class="outline-3">
|
||||
<h3 id="org7ff3b34"><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
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34a0b1d" class="outline-3">
|
||||
<h3 id="org34a0b1d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3974942" class="outline-3">
|
||||
<h3 id="org3974942"><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
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdaf4cf7" class="outline-3">
|
||||
<h3 id="orgdaf4cf7"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org133c9dd" class="outline-3">
|
||||
<h3 id="org133c9dd"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org5a3cf23" class="outline-3">
|
||||
<h3 id="org5a3cf23"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org66ccc9e" class="outline-3">
|
||||
<h3 id="org66ccc9e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf1ef955" class="outline-2">
|
||||
<h2 id="orgf1ef955"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org86fa0df" class="outline-2">
|
||||
<h2 id="org86fa0df"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc11b981" class="outline-3">
|
||||
<h3 id="orgc11b981"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org662a5e8" class="outline-3">
|
||||
<h3 id="org662a5e8"><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-orgad6ab2d" class="outline-4">
|
||||
<h4 id="orgad6ab2d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8acc602" class="outline-4">
|
||||
<h4 id="org8acc602"><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>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb84576" class="outline-4">
|
||||
<h4 id="orgfb84576"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org6027c71" class="outline-4">
|
||||
<h4 id="org6027c71"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68bdb04" class="outline-4">
|
||||
<h4 id="org68bdb04"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orged1c367" class="outline-4">
|
||||
<h4 id="orged1c367"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org514f8b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b35aa8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc21c41" class="outline-4">
|
||||
<h4 id="orgcc21c41"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgfea9a76" class="outline-4">
|
||||
<h4 id="orgfea9a76"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org1a6ddd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7baf86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org775f154" class="outline-4">
|
||||
<h4 id="org775f154"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org6e69e37" class="outline-4">
|
||||
<h4 id="org6e69e37"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2128db0" class="outline-3">
|
||||
<h3 id="org2128db0"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org3be0d44" class="outline-3">
|
||||
<h3 id="org3be0d44"><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-org0bae5ca" class="outline-4">
|
||||
<h4 id="org0bae5ca"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org24fcb78" class="outline-4">
|
||||
<h4 id="org24fcb78"><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>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d3a1e5" class="outline-4">
|
||||
<h4 id="org0d3a1e5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2d14023" class="outline-4">
|
||||
<h4 id="org2d14023"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7e03a9" class="outline-4">
|
||||
<h4 id="orga7e03a9"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5b6e903" class="outline-4">
|
||||
<h4 id="org5b6e903"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org787dd52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f74fb7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7900738" class="outline-4">
|
||||
<h4 id="org7900738"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org676db14" class="outline-4">
|
||||
<h4 id="org676db14"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org3e88b9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38c1e7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:23</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>
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<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="#org808e063">1. Squared distance</a>
|
||||
<li><a href="#org73aaa0d">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgeeb8510">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgee7d7a4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdce7ba6">1.1.1. Performance</a></li>
|
||||
<li><a href="#org843b284">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef73fb5">2. Distance</a>
|
||||
<li><a href="#org77f00fc">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4e11f36">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgc93bc46">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org57ba108">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd0f508b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfbdd4a1">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb40ea97">2.1.4. Performance</a></li>
|
||||
<li><a href="#org69c5553">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6b1ea2a">2.1.2. C header</a></li>
|
||||
<li><a href="#orged4ef88">2.1.3. Source</a></li>
|
||||
<li><a href="#org0a4f004">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf6721e8">3. Rescaled Distance</a>
|
||||
<li><a href="#org640375c">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5b59960">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgc5018a7">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf4dd5f4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org87eaac0">3.1.2. C header</a></li>
|
||||
<li><a href="#org2bc9b1e">3.1.3. Source</a></li>
|
||||
<li><a href="#org0b5e6cb">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgda0c11a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4563e10">3.1.2. C header</a></li>
|
||||
<li><a href="#orgde485dd">3.1.3. Source</a></li>
|
||||
<li><a href="#orgdb7b300">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org249be68">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org032a264">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org2e528ef">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org6263ca3">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org808e063" class="outline-2">
|
||||
<h2 id="org808e063"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org73aaa0d" class="outline-2">
|
||||
<h2 id="org73aaa0d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgeeb8510" class="outline-3">
|
||||
<h3 id="orgeeb8510"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgee7d7a4" class="outline-3">
|
||||
<h3 id="orgee7d7a4"><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="orgbe15862" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org270dd45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdce7ba6" class="outline-4">
|
||||
<h4 id="orgdce7ba6"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org843b284" class="outline-4">
|
||||
<h4 id="org843b284"><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-orgef73fb5" class="outline-2">
|
||||
<h2 id="orgef73fb5"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org77f00fc" class="outline-2">
|
||||
<h2 id="org77f00fc"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4e11f36" class="outline-3">
|
||||
<h3 id="org4e11f36"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgc93bc46" class="outline-3">
|
||||
<h3 id="orgc93bc46"><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="orgf27f7cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c89090" 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-org57ba108" class="outline-4">
|
||||
<h4 id="org57ba108"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org69c5553" class="outline-4">
|
||||
<h4 id="org69c5553"><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-orgd0f508b" class="outline-4">
|
||||
<h4 id="orgd0f508b"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6b1ea2a" class="outline-4">
|
||||
<h4 id="org6b1ea2a"><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-orgfbdd4a1" class="outline-4">
|
||||
<h4 id="orgfbdd4a1"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orged4ef88" class="outline-4">
|
||||
<h4 id="orged4ef88"><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-orgb40ea97" class="outline-4">
|
||||
<h4 id="orgb40ea97"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0a4f004" class="outline-4">
|
||||
<h4 id="org0a4f004"><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-orgf6721e8" class="outline-2">
|
||||
<h2 id="orgf6721e8"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org640375c" class="outline-2">
|
||||
<h2 id="org640375c"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org5b59960" class="outline-3">
|
||||
<h3 id="org5b59960"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgc5018a7" class="outline-3">
|
||||
<h3 id="orgc5018a7"><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="orgeacc870" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge6dfd99" 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-orgf4dd5f4" class="outline-4">
|
||||
<h4 id="orgf4dd5f4"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgda0c11a" class="outline-4">
|
||||
<h4 id="orgda0c11a"><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-org87eaac0" class="outline-4">
|
||||
<h4 id="org87eaac0"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4563e10" class="outline-4">
|
||||
<h4 id="org4563e10"><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-org2bc9b1e" class="outline-4">
|
||||
<h4 id="org2bc9b1e"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgde485dd" class="outline-4">
|
||||
<h4 id="orgde485dd"><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-org0b5e6cb" class="outline-4">
|
||||
<h4 id="org0b5e6cb"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgdb7b300" class="outline-4">
|
||||
<h4 id="orgdb7b300"><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-org249be68" class="outline-2">
|
||||
<h2 id="org249be68"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org032a264" class="outline-2">
|
||||
<h2 id="org032a264"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2e528ef" class="outline-3">
|
||||
<h3 id="org2e528ef"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org6263ca3" class="outline-3">
|
||||
<h3 id="org6263ca3"><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="org45a52fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc2b1ff7" 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: 2022-02-01 Tue 13:23</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,88 +333,88 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgec17297">1. Context</a>
|
||||
<li><a href="#org58ecac9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org064bdaa">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd4fd575">1.2. Access functions</a>
|
||||
<li><a href="#org771baf1">1.1. Data structure</a></li>
|
||||
<li><a href="#org8d811f5">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org847f1d3">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgac093d9">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb44ee49">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org5398615">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgaca2dc7">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgf0c4044">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org6fc93e5">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgd47a9a1">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb399c0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1e8a829">1.4. Test</a></li>
|
||||
<li><a href="#orgdda434a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org99bf62f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9c94ba">2. Computation</a>
|
||||
<li><a href="#orgcda203a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe454b4">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org8dcdadf">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8665903">2.1.1. Get</a></li>
|
||||
<li><a href="#org96b753d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org61d9eca">2.1.3. Test</a></li>
|
||||
<li><a href="#org3283b83">2.1.1. Get</a></li>
|
||||
<li><a href="#org9db250f">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd54f5fd">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcdc8a7">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org158c017">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org59452c2">2.2.1. Get</a></li>
|
||||
<li><a href="#org149e97d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8a1bf44">2.2.3. Test</a></li>
|
||||
<li><a href="#org63e3ca9">2.2.1. Get</a></li>
|
||||
<li><a href="#org2eb6f99">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3535689">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org869c1ef">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgf6c604a">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org991ab0d">2.3.1. Get</a></li>
|
||||
<li><a href="#orge27cbd8">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5dd3690">2.3.3. Test</a></li>
|
||||
<li><a href="#org6d3fc45">2.3.1. Get</a></li>
|
||||
<li><a href="#org50be97e">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgbd71884">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e91742">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org6ba4a90">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org45f425e">2.4.1. Get</a></li>
|
||||
<li><a href="#org88273a9">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0bf60c2">2.4.3. Test</a></li>
|
||||
<li><a href="#org2f3b1f6">2.4.1. Get</a></li>
|
||||
<li><a href="#org67a6582">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4f1bcb4">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org68d3d74">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org025d4d3">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1e0f708">2.5.1. Get</a></li>
|
||||
<li><a href="#orgb6d20ed">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgfa5eb83">2.5.3. Test</a></li>
|
||||
<li><a href="#org16c9cf9">2.5.1. Get</a></li>
|
||||
<li><a href="#orgdd48c54">2.5.2. Compute</a></li>
|
||||
<li><a href="#org8b1d100">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6208bc9">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org2ca3fcd">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7b924f4">2.6.1. Get</a></li>
|
||||
<li><a href="#org7e63e18">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgfc068aa">2.6.3. Test</a></li>
|
||||
<li><a href="#orgf7e8fe1">2.6.1. Get</a></li>
|
||||
<li><a href="#org4762441">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgb668264">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59ff08f">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgf425f4e">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org30ad299">2.7.1. Get</a></li>
|
||||
<li><a href="#org11cc3ad">2.7.2. Compute</a></li>
|
||||
<li><a href="#org54ca40c">2.7.3. Test</a></li>
|
||||
<li><a href="#org1035471">2.7.1. Get</a></li>
|
||||
<li><a href="#orgd34ecbd">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgfa5b4ed">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4ca4fa">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org66faecc">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org6dcd04e">2.8.1. Get</a></li>
|
||||
<li><a href="#org0374929">2.8.2. Compute</a></li>
|
||||
<li><a href="#org31a90ba">2.8.3. Test</a></li>
|
||||
<li><a href="#orge8e4ef1">2.8.1. Get</a></li>
|
||||
<li><a href="#org5437eed">2.8.2. Compute</a></li>
|
||||
<li><a href="#org9452d88">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga12c4bd">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org259442e">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec17297" class="outline-2">
|
||||
<h2 id="orgec17297"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org58ecac9" class="outline-2">
|
||||
<h2 id="org58ecac9"><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:
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org064bdaa" class="outline-3">
|
||||
<h3 id="org064bdaa"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org771baf1" class="outline-3">
|
||||
<h3 id="org771baf1"><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_electron_struct</span> {
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4fd575" class="outline-3">
|
||||
<h3 id="orgd4fd575"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8d811f5" class="outline-3">
|
||||
<h3 id="org8d811f5"><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
|
||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org847f1d3" class="outline-4">
|
||||
<h4 id="org847f1d3"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgaca2dc7" class="outline-4">
|
||||
<h4 id="orgaca2dc7"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac093d9" class="outline-4">
|
||||
<h4 id="orgac093d9"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgf0c4044" class="outline-4">
|
||||
<h4 id="orgf0c4044"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb44ee49" class="outline-4">
|
||||
<h4 id="orgb44ee49"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org6fc93e5" class="outline-4">
|
||||
<h4 id="org6fc93e5"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5398615" class="outline-4">
|
||||
<h4 id="org5398615"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgd47a9a1" class="outline-4">
|
||||
<h4 id="orgd47a9a1"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -789,8 +789,8 @@ returning the current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb399c0" class="outline-3">
|
||||
<h3 id="orgcb399c0"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdda434a" class="outline-3">
|
||||
<h3 id="orgdda434a"><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 electrons in the context, the
|
||||
@ -884,8 +884,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e8a829" class="outline-3">
|
||||
<h3 id="org1e8a829"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org99bf62f" class="outline-3">
|
||||
<h3 id="org99bf62f"><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>*/
|
||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9c94ba" class="outline-2">
|
||||
<h2 id="orgc9c94ba"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcda203a" class="outline-2">
|
||||
<h2 id="orgcda203a"><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
|
||||
@ -1006,12 +1006,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe454b4" class="outline-3">
|
||||
<h3 id="orgbe454b4"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org8dcdadf" class="outline-3">
|
||||
<h3 id="org8dcdadf"><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-org8665903" class="outline-4">
|
||||
<h4 id="org8665903"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3283b83" class="outline-4">
|
||||
<h4 id="org3283b83"><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>);
|
||||
@ -1020,10 +1020,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96b753d" class="outline-4">
|
||||
<h4 id="org96b753d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org9db250f" class="outline-4">
|
||||
<h4 id="org9db250f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org496c693" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgad4d8d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1128,8 +1128,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61d9eca" class="outline-4">
|
||||
<h4 id="org61d9eca"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgd54f5fd" class="outline-4">
|
||||
<h4 id="orgd54f5fd"><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>));
|
||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcdc8a7" class="outline-3">
|
||||
<h3 id="orgfcdc8a7"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org158c017" class="outline-3">
|
||||
<h3 id="org158c017"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59452c2" class="outline-4">
|
||||
<h4 id="org59452c2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org63e3ca9" class="outline-4">
|
||||
<h4 id="org63e3ca9"><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_distance_rescaled</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_rescaled</span>);
|
||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org149e97d" class="outline-4">
|
||||
<h4 id="org149e97d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2eb6f99" class="outline-4">
|
||||
<h4 id="org2eb6f99"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org0c140ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org34a1d89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a1bf44" class="outline-4">
|
||||
<h4 id="org8a1bf44"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org3535689" class="outline-4">
|
||||
<h4 id="org3535689"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org869c1ef" class="outline-3">
|
||||
<h3 id="org869c1ef"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orgf6c604a" class="outline-3">
|
||||
<h3 id="orgf6c604a"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org991ab0d" class="outline-4">
|
||||
<h4 id="org991ab0d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6d3fc45" class="outline-4">
|
||||
<h4 id="org6d3fc45"><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_ee_distance_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge27cbd8" class="outline-4">
|
||||
<h4 id="orge27cbd8"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org50be97e" class="outline-4">
|
||||
<h4 id="org50be97e"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgbbbc2f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61920e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dd3690" class="outline-4">
|
||||
<h4 id="org5dd3690"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgbd71884" class="outline-4">
|
||||
<h4 id="orgbd71884"><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"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e91742" class="outline-3">
|
||||
<h3 id="org4e91742"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org6ba4a90" class="outline-3">
|
||||
<h3 id="org6ba4a90"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1537,8 +1537,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45f425e" class="outline-4">
|
||||
<h4 id="org45f425e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2f3b1f6" class="outline-4">
|
||||
<h4 id="org2f3b1f6"><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_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_pot</span>);
|
||||
@ -1547,10 +1547,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88273a9" class="outline-4">
|
||||
<h4 id="org88273a9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org67a6582" class="outline-4">
|
||||
<h4 id="org67a6582"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgf736c51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2685b94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bf60c2" class="outline-4">
|
||||
<h4 id="org0bf60c2"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org4f1bcb4" class="outline-4">
|
||||
<h4 id="org4f1bcb4"><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;">ee_pot</span>[walk_num];
|
||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org68d3d74" class="outline-3">
|
||||
<h3 id="org68d3d74"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org025d4d3" class="outline-3">
|
||||
<h3 id="org025d4d3"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org1e0f708" class="outline-4">
|
||||
<h4 id="org1e0f708"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org16c9cf9" class="outline-4">
|
||||
<h4 id="org16c9cf9"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<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>);
|
||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6d20ed" class="outline-4">
|
||||
<h4 id="orgb6d20ed"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdd48c54" class="outline-4">
|
||||
<h4 id="orgdd48c54"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org7520407" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05cc8a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa5eb83" class="outline-4">
|
||||
<h4 id="orgfa5eb83"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org8b1d100" class="outline-4">
|
||||
<h4 id="org8b1d100"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6208bc9" class="outline-3">
|
||||
<h3 id="org6208bc9"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org2ca3fcd" class="outline-3">
|
||||
<h3 id="org2ca3fcd"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b924f4" class="outline-4">
|
||||
<h4 id="org7b924f4"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgf7e8fe1" class="outline-4">
|
||||
<h4 id="orgf7e8fe1"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<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_rescaled</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_rescaled</span>);
|
||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7e63e18" class="outline-4">
|
||||
<h4 id="org7e63e18"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org4762441" class="outline-4">
|
||||
<h4 id="org4762441"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org5f7e450" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74758dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc068aa" class="outline-4">
|
||||
<h4 id="orgfc068aa"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgb668264" class="outline-4">
|
||||
<h4 id="orgb668264"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59ff08f" class="outline-3">
|
||||
<h3 id="org59ff08f"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orgf425f4e" class="outline-3">
|
||||
<h3 id="orgf425f4e"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30ad299" class="outline-4">
|
||||
<h4 id="org30ad299"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org1035471" class="outline-4">
|
||||
<h4 id="org1035471"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<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_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11cc3ad" class="outline-4">
|
||||
<h4 id="org11cc3ad"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd34ecbd" class="outline-4">
|
||||
<h4 id="orgd34ecbd"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org4b4f020" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58d9ba6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54ca40c" class="outline-4">
|
||||
<h4 id="org54ca40c"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgfa5b4ed" class="outline-4">
|
||||
<h4 id="orgfa5b4ed"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4ca4fa" class="outline-3">
|
||||
<h3 id="orge4ca4fa"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org66faecc" class="outline-3">
|
||||
<h3 id="org66faecc"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dcd04e" class="outline-4">
|
||||
<h4 id="org6dcd04e"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orge8e4ef1" class="outline-4">
|
||||
<h4 id="orge8e4ef1"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<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_pot</span>);
|
||||
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0374929" class="outline-4">
|
||||
<h4 id="org0374929"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org5437eed" class="outline-4">
|
||||
<h4 id="org5437eed"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org9fe91d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78df47e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31a90ba" class="outline-4">
|
||||
<h4 id="org31a90ba"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org9452d88" class="outline-4">
|
||||
<h4 id="org9452d88"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga12c4bd" class="outline-3">
|
||||
<h3 id="orga12c4bd"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org259442e" class="outline-3">
|
||||
<h3 id="org259442e"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<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>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf7edfb5">1. Decoding errors</a></li>
|
||||
<li><a href="#org93eea9d">2. Data structure in context</a></li>
|
||||
<li><a href="#orgcaa986d">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgad09b7b">4. Get the error</a></li>
|
||||
<li><a href="#orgd75d05d">5. Failing</a></li>
|
||||
<li><a href="#org112485a">1. Decoding errors</a></li>
|
||||
<li><a href="#org7229418">2. Data structure in context</a></li>
|
||||
<li><a href="#org184fcaf">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org17d401c">4. Get the error</a></li>
|
||||
<li><a href="#org24db3b1">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7edfb5" class="outline-2">
|
||||
<h2 id="orgf7edfb5"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org112485a" class="outline-2">
|
||||
<h2 id="org112485a"><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
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93eea9d" class="outline-2">
|
||||
<h2 id="org93eea9d"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org7229418" class="outline-2">
|
||||
<h2 id="org7229418"><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 with a maximum fixed size to avoid
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaa986d" class="outline-2">
|
||||
<h2 id="orgcaa986d"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org184fcaf" class="outline-2">
|
||||
<h2 id="org184fcaf"><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>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad09b7b" class="outline-2">
|
||||
<h2 id="orgad09b7b"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org17d401c" class="outline-2">
|
||||
<h2 id="org17d401c"><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
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd75d05d" class="outline-2">
|
||||
<h2 id="orgd75d05d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org24db3b1" class="outline-2">
|
||||
<h2 id="org24db3b1"><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
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,104 +333,104 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga74ad85">1. Context</a>
|
||||
<li><a href="#orgad3905d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd08ad17">1.1. Data structure</a></li>
|
||||
<li><a href="#org04a9fde">1.2. Access functions</a></li>
|
||||
<li><a href="#org3ec62b4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3f0aece">1.4. Test</a></li>
|
||||
<li><a href="#orga486b65">1.1. Data structure</a></li>
|
||||
<li><a href="#org282ed87">1.2. Access functions</a></li>
|
||||
<li><a href="#orgfa8ccf3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga04fe52">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b707ca">2. Computation</a>
|
||||
<li><a href="#org5a0555c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org11fc7af">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org839c4d3">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org41a72e5">2.1.1. Get</a></li>
|
||||
<li><a href="#org937b6e5">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga602e17">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb7340c2">2.1.1. Get</a></li>
|
||||
<li><a href="#org04d1d76">2.1.2. Compute</a></li>
|
||||
<li><a href="#org21c3e94">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga34f1bc">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orge09337b">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3a75646">2.2.1. Get</a></li>
|
||||
<li><a href="#org050c68b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0ac9e5f">2.2.3. Test</a></li>
|
||||
<li><a href="#org3284210">2.2.1. Get</a></li>
|
||||
<li><a href="#org6d1fbc7">2.2.2. Compute</a></li>
|
||||
<li><a href="#org76bf600">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39b74b2">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org2316a83">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org8221834">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc8f6d14">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd5ccaaf">2.3.3. Test</a></li>
|
||||
<li><a href="#org92a338b">2.3.1. Get</a></li>
|
||||
<li><a href="#org9ed6dbe">2.3.2. Compute</a></li>
|
||||
<li><a href="#org7c267f0">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d96ebf">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org7248d63">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge3fa37d">2.4.1. Get</a></li>
|
||||
<li><a href="#orga864091">2.4.2. Compute</a></li>
|
||||
<li><a href="#org706864a">2.4.3. Test</a></li>
|
||||
<li><a href="#org64c91ac">2.4.1. Get</a></li>
|
||||
<li><a href="#org273f399">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6b3f37a">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge37e501">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgd722156">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd3c57d">2.5.1. Get</a></li>
|
||||
<li><a href="#orgdb8793a">2.5.2. Compute</a></li>
|
||||
<li><a href="#org66282ce">2.5.3. Test</a></li>
|
||||
<li><a href="#org651b43c">2.5.1. Get</a></li>
|
||||
<li><a href="#org582f254">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgcfe3a4e">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7200438">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org54b2182">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orged9efe1">2.6.1. Get</a></li>
|
||||
<li><a href="#org60be023">2.6.2. Compute</a></li>
|
||||
<li><a href="#org5edecb3">2.6.3. Test</a></li>
|
||||
<li><a href="#orge248a7d">2.6.1. Get</a></li>
|
||||
<li><a href="#org8005ca5">2.6.2. Compute</a></li>
|
||||
<li><a href="#org702a285">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c10a04">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgd7d420d">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org5bd7b98">2.7.1. Get</a></li>
|
||||
<li><a href="#org0e03040">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgfa35634">2.7.3. Test</a></li>
|
||||
<li><a href="#org8532ae8">2.7.1. Get</a></li>
|
||||
<li><a href="#orgbea4619">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgb38ffe0">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org66002e3">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org8d0e6f2">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgca1c0f1">2.8.1. Get</a></li>
|
||||
<li><a href="#org76d7b7b">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgb439e2c">2.8.3. Test</a></li>
|
||||
<li><a href="#org3c1a5f4">2.8.1. Get</a></li>
|
||||
<li><a href="#org742481a">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgccdeb9d">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org065bf90">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orge45ba60">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd43c911">2.9.1. Get</a></li>
|
||||
<li><a href="#orged4ea10">2.9.2. Compute</a></li>
|
||||
<li><a href="#org6c396bc">2.9.3. Test</a></li>
|
||||
<li><a href="#org73abc84">2.9.1. Get</a></li>
|
||||
<li><a href="#orgad01e65">2.9.2. Compute</a></li>
|
||||
<li><a href="#org4c10753">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org27e60e2">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org60bc02d">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge814b60">2.10.1. Get</a></li>
|
||||
<li><a href="#org250bd4d">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgc32b93f">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org5b32cae">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org74b2fd0">2.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orge29fe7a">2.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org54585d5">2.10.7. Test</a></li>
|
||||
<li><a href="#org1a5afa8">2.10.1. Get</a></li>
|
||||
<li><a href="#orgb0381a0">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org89ac68f">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org40cb874">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org7e3fb5e">2.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org5bb8ee8">2.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgca51b15">2.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb802e79">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orge4c3136">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org6200a6b">2.11.1. Get</a></li>
|
||||
<li><a href="#org8d8cab7">2.11.2. Compute naive</a></li>
|
||||
<li><a href="#org13df0d3">2.11.3. Compute</a></li>
|
||||
<li><a href="#org576f090">2.11.4. Test</a></li>
|
||||
<li><a href="#org29b4522">2.11.1. Get</a></li>
|
||||
<li><a href="#org75b2357">2.11.2. Compute naive</a></li>
|
||||
<li><a href="#org971a3ab">2.11.3. Compute</a></li>
|
||||
<li><a href="#org57f842c">2.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e24583">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org99ab7c8">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orga475e5e">2.12.1. Get</a></li>
|
||||
<li><a href="#orgf1616a0">2.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orge6b322f">2.12.3. Compute</a></li>
|
||||
<li><a href="#org5e0f5e0">2.12.4. Test</a></li>
|
||||
<li><a href="#org60fc3fc">2.12.1. Get</a></li>
|
||||
<li><a href="#org2e42f30">2.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgd1ede94">2.12.3. Compute</a></li>
|
||||
<li><a href="#org6331d74">2.12.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -439,14 +439,14 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga74ad85" class="outline-2">
|
||||
<h2 id="orga74ad85"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgad3905d" class="outline-2">
|
||||
<h2 id="orgad3905d"><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:
|
||||
</p>
|
||||
|
||||
<table id="org248f7f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84ee83f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -775,7 +775,7 @@ For H2O we have the following data:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org1fb31a2"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="org43fd073"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
|
||||
<span style="color: #a0522d;">elec_num</span> = 10
|
||||
<span style="color: #a0522d;">nucl_num</span> = 2
|
||||
@ -925,8 +925,8 @@ For H2O we have the following data:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd08ad17" class="outline-3">
|
||||
<h3 id="orgd08ad17"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga486b65" class="outline-3">
|
||||
<h3 id="orga486b65"><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_jastrow_struct</span>{
|
||||
@ -1013,8 +1013,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04a9fde" class="outline-3">
|
||||
<h3 id="org04a9fde"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org282ed87" class="outline-3">
|
||||
<h3 id="org282ed87"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -1034,8 +1034,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ec62b4" class="outline-3">
|
||||
<h3 id="org3ec62b4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfa8ccf3" class="outline-3">
|
||||
<h3 id="orgfa8ccf3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -1060,8 +1060,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f0aece" class="outline-3">
|
||||
<h3 id="org3f0aece"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga04fe52" class="outline-3">
|
||||
<h3 id="orga04fe52"><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>*/
|
||||
@ -1236,8 +1236,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b707ca" class="outline-2">
|
||||
<h2 id="org1b707ca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5a0555c" class="outline-2">
|
||||
<h2 id="org5a0555c"><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
|
||||
@ -1250,8 +1250,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11fc7af" class="outline-3">
|
||||
<h3 id="org11fc7af"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org839c4d3" class="outline-3">
|
||||
<h3 id="org839c4d3"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1266,8 +1266,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41a72e5" class="outline-4">
|
||||
<h4 id="org41a72e5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb7340c2" class="outline-4">
|
||||
<h4 id="orgb7340c2"><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_jastrow_asymp_jasb</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;">asymp_jasb</span>);
|
||||
@ -1276,10 +1276,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org937b6e5" class="outline-4">
|
||||
<h4 id="org937b6e5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org04d1d76" class="outline-4">
|
||||
<h4 id="org04d1d76"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7ab5a82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5825b56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,6 +1379,43 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_asymp_jasb</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">bord_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">bord_vector</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">asymp_jasb</span> ) {
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">kappa_inv</span>, <span style="color: #a0522d;">x</span>, <span style="color: #a0522d;">asym_one</span>;
|
||||
|
||||
kappa_inv = 1.0 / rescale_factor_kappa_ee;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT){
|
||||
<span style="color: #a020f0;">return</span> QMCKL_INVALID_CONTEXT;
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">if</span> (bord_num <= 0) {
|
||||
<span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_2;
|
||||
}
|
||||
|
||||
asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv);
|
||||
asymp_jasb[0] = asym_one;
|
||||
asymp_jasb[1] = 0.5 * asym_one;
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span> = 0 ; i <= 1; ++i) {
|
||||
x = kappa_inv;
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">p</span> = 1; p < bord_num; ++p){
|
||||
x = x * kappa_inv;
|
||||
asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x;
|
||||
}
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_asymp_jasb</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -1392,8 +1429,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga602e17" class="outline-4">
|
||||
<h4 id="orga602e17"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org21c3e94" class="outline-4">
|
||||
<h4 id="org21c3e94"><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>));
|
||||
@ -1443,8 +1480,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga34f1bc" class="outline-3">
|
||||
<h3 id="orga34f1bc"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orge09337b" class="outline-3">
|
||||
<h3 id="orge09337b"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1459,8 +1496,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3a75646" class="outline-4">
|
||||
<h4 id="org3a75646"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3284210" class="outline-4">
|
||||
<h4 id="org3284210"><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_jastrow_factor_ee</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;">factor_ee</span>);
|
||||
@ -1469,10 +1506,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org050c68b" class="outline-4">
|
||||
<h4 id="org050c68b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org6d1fbc7" class="outline-4">
|
||||
<h4 id="org6d1fbc7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org7f8fbe5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38862c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1647,8 +1684,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0ac9e5f" class="outline-4">
|
||||
<h4 id="org0ac9e5f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org76bf600" class="outline-4">
|
||||
<h4 id="org76bf600"><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;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1666,8 +1703,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39b74b2" class="outline-3">
|
||||
<h3 id="org39b74b2"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org2316a83" class="outline-3">
|
||||
<h3 id="org2316a83"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1682,8 +1719,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8221834" class="outline-4">
|
||||
<h4 id="org8221834"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org92a338b" class="outline-4">
|
||||
<h4 id="org92a338b"><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_jastrow_factor_ee_deriv_e</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;">factor_ee_deriv_e</span>);
|
||||
@ -1692,10 +1729,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8f6d14" class="outline-4">
|
||||
<h4 id="orgc8f6d14"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org9ed6dbe" class="outline-4">
|
||||
<h4 id="org9ed6dbe"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org46f9b15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4cabc78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1910,8 +1947,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd5ccaaf" class="outline-4">
|
||||
<h4 id="orgd5ccaaf"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org7c267f0" class="outline-4">
|
||||
<h4 id="org7c267f0"><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">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1933,8 +1970,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d96ebf" class="outline-3">
|
||||
<h3 id="org5d96ebf"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org7248d63" class="outline-3">
|
||||
<h3 id="org7248d63"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1949,8 +1986,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge3fa37d" class="outline-4">
|
||||
<h4 id="orge3fa37d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org64c91ac" class="outline-4">
|
||||
<h4 id="org64c91ac"><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_jastrow_factor_en</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;">factor_en</span>);
|
||||
@ -1959,10 +1996,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga864091" class="outline-4">
|
||||
<h4 id="orga864091"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org273f399" class="outline-4">
|
||||
<h4 id="org273f399"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org5588615" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a03b32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2144,8 +2181,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org706864a" class="outline-4">
|
||||
<h4 id="org706864a"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org6b3f37a" class="outline-4">
|
||||
<h4 id="org6b3f37a"><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: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2163,8 +2200,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge37e501" class="outline-3">
|
||||
<h3 id="orge37e501"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orgd722156" class="outline-3">
|
||||
<h3 id="orgd722156"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2177,8 +2214,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd3c57d" class="outline-4">
|
||||
<h4 id="orgbd3c57d"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org651b43c" class="outline-4">
|
||||
<h4 id="org651b43c"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_en_deriv_e</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;">factor_en_deriv_e</span>);
|
||||
@ -2187,10 +2224,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb8793a" class="outline-4">
|
||||
<h4 id="orgdb8793a"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org582f254" class="outline-4">
|
||||
<h4 id="org582f254"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgb881fe4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b6e897" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2411,8 +2448,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org66282ce" class="outline-4">
|
||||
<h4 id="org66282ce"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgcfe3a4e" class="outline-4">
|
||||
<h4 id="orgcfe3a4e"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2434,8 +2471,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7200438" class="outline-3">
|
||||
<h3 id="org7200438"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org54b2182" class="outline-3">
|
||||
<h3 id="org54b2182"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2453,8 +2490,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged9efe1" class="outline-4">
|
||||
<h4 id="orged9efe1"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orge248a7d" class="outline-4">
|
||||
<h4 id="orge248a7d"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e</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_rescaled</span>);
|
||||
@ -2463,10 +2500,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60be023" class="outline-4">
|
||||
<h4 id="org60be023"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org8005ca5" class="outline-4">
|
||||
<h4 id="org8005ca5"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org543cd44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga08ab09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2640,8 +2677,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5edecb3" class="outline-4">
|
||||
<h4 id="org5edecb3"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org702a285" class="outline-4">
|
||||
<h4 id="org702a285"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<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>));
|
||||
@ -2664,8 +2701,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c10a04" class="outline-3">
|
||||
<h3 id="org6c10a04"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgd7d420d" class="outline-3">
|
||||
<h3 id="orgd7d420d"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2680,8 +2717,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5bd7b98" class="outline-4">
|
||||
<h4 id="org5bd7b98"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org8532ae8" class="outline-4">
|
||||
<h4 id="org8532ae8"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e_deriv_e</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_rescaled</span>);
|
||||
@ -2690,10 +2727,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e03040" class="outline-4">
|
||||
<h4 id="org0e03040"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbea4619" class="outline-4">
|
||||
<h4 id="orgbea4619"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org66e6350" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org653f2c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2880,8 +2917,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfa35634" class="outline-4">
|
||||
<h4 id="orgfa35634"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgb38ffe0" class="outline-4">
|
||||
<h4 id="orgb38ffe0"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2901,8 +2938,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66002e3" class="outline-3">
|
||||
<h3 id="org66002e3"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org8d0e6f2" class="outline-3">
|
||||
<h3 id="org8d0e6f2"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2920,8 +2957,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca1c0f1" class="outline-4">
|
||||
<h4 id="orgca1c0f1"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org3c1a5f4" class="outline-4">
|
||||
<h4 id="org3c1a5f4"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n</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_rescaled</span>);
|
||||
@ -2930,10 +2967,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76d7b7b" class="outline-4">
|
||||
<h4 id="org76d7b7b"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org742481a" class="outline-4">
|
||||
<h4 id="org742481a"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org7b4e312" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00af4fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3097,8 +3134,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb439e2c" class="outline-4">
|
||||
<h4 id="orgb439e2c"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgccdeb9d" class="outline-4">
|
||||
<h4 id="orgccdeb9d"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<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>));
|
||||
@ -3120,8 +3157,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org065bf90" class="outline-3">
|
||||
<h3 id="org065bf90"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orge45ba60" class="outline-3">
|
||||
<h3 id="orge45ba60"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3130,8 +3167,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd43c911" class="outline-4">
|
||||
<h4 id="orgd43c911"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-org73abc84" class="outline-4">
|
||||
<h4 id="org73abc84"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n_deriv_e</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_rescaled</span>);
|
||||
@ -3140,10 +3177,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged4ea10" class="outline-4">
|
||||
<h4 id="orged4ea10"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orgad01e65" class="outline-4">
|
||||
<h4 id="orgad01e65"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org900e051" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29d94fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3353,8 +3390,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c396bc" class="outline-4">
|
||||
<h4 id="org6c396bc"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-org4c10753" class="outline-4">
|
||||
<h4 id="org4c10753"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-9-3">
|
||||
<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>));
|
||||
@ -3376,8 +3413,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27e60e2" class="outline-3">
|
||||
<h3 id="org27e60e2"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org60bc02d" class="outline-3">
|
||||
<h3 id="org60bc02d"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3386,8 +3423,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge814b60" class="outline-4">
|
||||
<h4 id="orge814b60"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org1a5afa8" class="outline-4">
|
||||
<h4 id="org1a5afa8"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3400,10 +3437,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org250bd4d" class="outline-4">
|
||||
<h4 id="org250bd4d"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-orgb0381a0" class="outline-4">
|
||||
<h4 id="orgb0381a0"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-2">
|
||||
<table id="org6b33ca3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org777d5ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3501,10 +3538,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc32b93f" class="outline-4">
|
||||
<h4 id="orgc32b93f"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org89ac68f" class="outline-4">
|
||||
<h4 id="org89ac68f"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-3">
|
||||
<table id="org8c47d93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc71918e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3638,10 +3675,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5b32cae" class="outline-4">
|
||||
<h4 id="org5b32cae"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org40cb874" class="outline-4">
|
||||
<h4 id="org40cb874"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-4">
|
||||
<table id="org5a77f86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org230e102" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3759,10 +3796,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org74b2fd0" class="outline-4">
|
||||
<h4 id="org74b2fd0"><span class="section-number-4">2.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org7e3fb5e" class="outline-4">
|
||||
<h4 id="org7e3fb5e"><span class="section-number-4">2.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-5">
|
||||
<table id="org6992726" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a1b9f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3957,10 +3994,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge29fe7a" class="outline-4">
|
||||
<h4 id="orge29fe7a"><span class="section-number-4">2.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org5bb8ee8" class="outline-4">
|
||||
<h4 id="org5bb8ee8"><span class="section-number-4">2.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-6">
|
||||
<table id="org809cc86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc6422c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4148,8 +4185,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org54585d5" class="outline-4">
|
||||
<h4 id="org54585d5"><span class="section-number-4">2.10.7</span> Test</h4>
|
||||
<div id="outline-container-orgca51b15" class="outline-4">
|
||||
<h4 id="orgca51b15"><span class="section-number-4">2.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-10-7">
|
||||
<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>));
|
||||
@ -4169,8 +4206,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb802e79" class="outline-3">
|
||||
<h3 id="orgb802e79"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orge4c3136" class="outline-3">
|
||||
<h3 id="orge4c3136"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4182,8 +4219,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6200a6b" class="outline-4">
|
||||
<h4 id="org6200a6b"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-org29b4522" class="outline-4">
|
||||
<h4 id="org29b4522"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een</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;">factor_een</span>);
|
||||
@ -4192,10 +4229,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d8cab7" class="outline-4">
|
||||
<h4 id="org8d8cab7"><span class="section-number-4">2.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org75b2357" class="outline-4">
|
||||
<h4 id="org75b2357"><span class="section-number-4">2.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="org4f1a527" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc02f66d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4391,10 +4428,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13df0d3" class="outline-4">
|
||||
<h4 id="org13df0d3"><span class="section-number-4">2.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org971a3ab" class="outline-4">
|
||||
<h4 id="org971a3ab"><span class="section-number-4">2.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-3">
|
||||
<table id="org3c1ee17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org519c5db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4583,8 +4620,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org576f090" class="outline-4">
|
||||
<h4 id="org576f090"><span class="section-number-4">2.11.4</span> Test</h4>
|
||||
<div id="outline-container-org57f842c" class="outline-4">
|
||||
<h4 id="org57f842c"><span class="section-number-4">2.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4600,8 +4637,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e24583" class="outline-3">
|
||||
<h3 id="org3e24583"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org99ab7c8" class="outline-3">
|
||||
<h3 id="org99ab7c8"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -4613,8 +4650,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga475e5e" class="outline-4">
|
||||
<h4 id="orga475e5e"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org60fc3fc" class="outline-4">
|
||||
<h4 id="org60fc3fc"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een_deriv_e</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;">factor_een_deriv_e</span>);
|
||||
@ -4623,10 +4660,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1616a0" class="outline-4">
|
||||
<h4 id="orgf1616a0"><span class="section-number-4">2.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org2e42f30" class="outline-4">
|
||||
<h4 id="org2e42f30"><span class="section-number-4">2.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="orgabb8272" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00bac67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4859,10 +4896,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge6b322f" class="outline-4">
|
||||
<h4 id="orge6b322f"><span class="section-number-4">2.12.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd1ede94" class="outline-4">
|
||||
<h4 id="orgd1ede94"><span class="section-number-4">2.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<table id="orgeb2b683" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org554ab0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5088,8 +5125,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5e0f5e0" class="outline-4">
|
||||
<h4 id="org5e0f5e0"><span class="section-number-4">2.12.4</span> Test</h4>
|
||||
<div id="outline-container-org6331d74" class="outline-4">
|
||||
<h4 id="org6331d74"><span class="section-number-4">2.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5108,7 +5145,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<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>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7e72e2b">1. Context</a>
|
||||
<li><a href="#orgd5f13b2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4426333">1.1. Data structure</a></li>
|
||||
<li><a href="#org103cbcb">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4057914">2. Computation</a>
|
||||
<li><a href="#org722bd2e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9f8355e">2.1. Kinetic energy</a>
|
||||
<li><a href="#org6da6337">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7e512ce">2.1.1. Get</a></li>
|
||||
<li><a href="#org37e3ddc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3a597b8">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org2aa265e">2.1.4. Test</a></li>
|
||||
<li><a href="#org805e888">2.1.1. Get</a></li>
|
||||
<li><a href="#org9c99805">2.1.2. Provide</a></li>
|
||||
<li><a href="#org296c1a8">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgcd7b240">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcdfb23e">2.2. Potential energy</a>
|
||||
<li><a href="#org8dbdf3b">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8b9b179">2.2.1. Get</a></li>
|
||||
<li><a href="#org72daa03">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgac6b962">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgab56746">2.2.4. Test</a></li>
|
||||
<li><a href="#orge33e174">2.2.1. Get</a></li>
|
||||
<li><a href="#orga3a674e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7e1ce6a">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0b5872d">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb6fbb0">2.3. Local energy</a>
|
||||
<li><a href="#orga1597d7">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0e619e1">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc2493b7">2.3.2. Provide</a></li>
|
||||
<li><a href="#org56ac323">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org50bac91">2.3.4. Test</a></li>
|
||||
<li><a href="#orged53fbe">2.3.1. Get</a></li>
|
||||
<li><a href="#org455778e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org40b5402">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orga51644f">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42d6363">2.4. Drift vector</a>
|
||||
<li><a href="#org2cbad68">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orga0f2ae4">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc8aa5e6">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgb2365c0">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org95cef19">2.4.4. Test</a></li>
|
||||
<li><a href="#orgb4216d9">2.4.1. Get</a></li>
|
||||
<li><a href="#org4857b65">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgc7bfebc">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga82ad85">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e72e2b" class="outline-2">
|
||||
<h2 id="org7e72e2b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd5f13b2" class="outline-2">
|
||||
<h2 id="orgd5f13b2"><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:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4426333" class="outline-3">
|
||||
<h3 id="org4426333"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org103cbcb" class="outline-3">
|
||||
<h3 id="org103cbcb"><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> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4057914" class="outline-2">
|
||||
<h2 id="org4057914"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org722bd2e" class="outline-2">
|
||||
<h2 id="org722bd2e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9f8355e" class="outline-3">
|
||||
<h3 id="org9f8355e"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org6da6337" class="outline-3">
|
||||
<h3 id="org6da6337"><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:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e512ce" class="outline-4">
|
||||
<h4 id="org7e512ce"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org805e888" class="outline-4">
|
||||
<h4 id="org805e888"><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>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37e3ddc" class="outline-4">
|
||||
<h4 id="org37e3ddc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org9c99805" class="outline-4">
|
||||
<h4 id="org9c99805"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a597b8" class="outline-4">
|
||||
<h4 id="org3a597b8"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org296c1a8" class="outline-4">
|
||||
<h4 id="org296c1a8"><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="orgbd8c644" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9da594a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2aa265e" class="outline-4">
|
||||
<h4 id="org2aa265e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgcd7b240" class="outline-4">
|
||||
<h4 id="orgcd7b240"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcdfb23e" class="outline-3">
|
||||
<h3 id="orgcdfb23e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org8dbdf3b" class="outline-3">
|
||||
<h3 id="org8dbdf3b"><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
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b9b179" class="outline-4">
|
||||
<h4 id="org8b9b179"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge33e174" class="outline-4">
|
||||
<h4 id="orge33e174"><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>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72daa03" class="outline-4">
|
||||
<h4 id="org72daa03"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga3a674e" class="outline-4">
|
||||
<h4 id="orga3a674e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac6b962" class="outline-4">
|
||||
<h4 id="orgac6b962"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org7e1ce6a" class="outline-4">
|
||||
<h4 id="org7e1ce6a"><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="orgf5faa73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdef9b39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab56746" class="outline-4">
|
||||
<h4 id="orgab56746"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org0b5872d" class="outline-4">
|
||||
<h4 id="org0b5872d"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdb6fbb0" class="outline-3">
|
||||
<h3 id="orgdb6fbb0"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orga1597d7" class="outline-3">
|
||||
<h3 id="orga1597d7"><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.
|
||||
@ -968,8 +968,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0e619e1" class="outline-4">
|
||||
<h4 id="org0e619e1"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orged53fbe" class="outline-4">
|
||||
<h4 id="orged53fbe"><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>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2493b7" class="outline-4">
|
||||
<h4 id="orgc2493b7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org455778e" class="outline-4">
|
||||
<h4 id="org455778e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56ac323" class="outline-4">
|
||||
<h4 id="org56ac323"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org40b5402" class="outline-4">
|
||||
<h4 id="org40b5402"><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="org326a9ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd3ec8ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50bac91" class="outline-4">
|
||||
<h4 id="org50bac91"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orga51644f" class="outline-4">
|
||||
<h4 id="orga51644f"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org42d6363" class="outline-3">
|
||||
<h3 id="org42d6363"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org2cbad68" class="outline-3">
|
||||
<h3 id="org2cbad68"><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
|
||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0f2ae4" class="outline-4">
|
||||
<h4 id="orga0f2ae4"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb4216d9" class="outline-4">
|
||||
<h4 id="orgb4216d9"><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>);
|
||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8aa5e6" class="outline-4">
|
||||
<h4 id="orgc8aa5e6"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org4857b65" class="outline-4">
|
||||
<h4 id="org4857b65"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2365c0" class="outline-4">
|
||||
<h4 id="orgb2365c0"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgc7bfebc" class="outline-4">
|
||||
<h4 id="orgc7bfebc"><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="orgdb72acf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgefb8928" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95cef19" class="outline-4">
|
||||
<h4 id="org95cef19"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orga82ad85" class="outline-4">
|
||||
<h4 id="orga82ad85"><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: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:23 -->
|
||||
<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>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9511cb8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgfb94b34">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org8e0ce9b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org1f8b314">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org460b73e">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7a81885">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9511cb8" class="outline-2">
|
||||
<h2 id="org9511cb8"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org1f8b314" class="outline-2">
|
||||
<h2 id="org1f8b314"><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
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb94b34" class="outline-2">
|
||||
<h2 id="orgfb94b34"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org460b73e" class="outline-2">
|
||||
<h2 id="org460b73e"><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
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e0ce9b" class="outline-2">
|
||||
<h2 id="org8e0ce9b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org7a81885" class="outline-2">
|
||||
<h2 id="org7a81885"><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
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:23</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>
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<!-- 2022-02-04 Fri 09:23 -->
|
||||
<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>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org37ed8d5">1. Context</a>
|
||||
<li><a href="#org3582342">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org433efd7">1.1. Data structure</a></li>
|
||||
<li><a href="#org3f74fb4">1.2. Access functions</a></li>
|
||||
<li><a href="#org2e881fb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org94211bd">1.1. Data structure</a></li>
|
||||
<li><a href="#org42fc6ac">1.2. Access functions</a></li>
|
||||
<li><a href="#org3189c5e">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org522c583">2. Computation</a>
|
||||
<li><a href="#orged48c08">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga1983f6">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgc7aabbb">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgf92ea8a">2.1.1. Get</a></li>
|
||||
<li><a href="#orga63e299">2.1.2. Provide</a></li>
|
||||
<li><a href="#org71c69da">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgd72ce82">2.1.4. Test</a></li>
|
||||
<li><a href="#org51cd9dc">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaf13dc0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2aa5cfb">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgbec125c">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37ed8d5" class="outline-2">
|
||||
<h2 id="org37ed8d5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3582342" class="outline-2">
|
||||
<h2 id="org3582342"><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:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org433efd7" class="outline-3">
|
||||
<h3 id="org433efd7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org94211bd" class="outline-3">
|
||||
<h3 id="org94211bd"><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> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f74fb4" class="outline-3">
|
||||
<h3 id="org3f74fb4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org42fc6ac" class="outline-3">
|
||||
<h3 id="org42fc6ac"><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 AOs have been provided, the following
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e881fb" class="outline-3">
|
||||
<h3 id="org2e881fb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3189c5e" class="outline-3">
|
||||
<h3 id="org3189c5e"><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
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org522c583" class="outline-2">
|
||||
<h2 id="org522c583"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orged48c08" class="outline-2">
|
||||
<h2 id="orged48c08"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga1983f6" class="outline-3">
|
||||
<h3 id="orga1983f6"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgc7aabbb" class="outline-3">
|
||||
<h3 id="orgc7aabbb"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf92ea8a" class="outline-4">
|
||||
<h4 id="orgf92ea8a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org51cd9dc" class="outline-4">
|
||||
<h4 id="org51cd9dc"><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_mo_basis_vgl</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;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga63e299" class="outline-4">
|
||||
<h4 id="orga63e299"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgaf13dc0" class="outline-4">
|
||||
<h4 id="orgaf13dc0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71c69da" class="outline-4">
|
||||
<h4 id="org71c69da"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org2aa5cfb" class="outline-4">
|
||||
<h4 id="org2aa5cfb"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org80f3df5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc270f9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -667,15 +667,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd72ce82" class="outline-4">
|
||||
<h4 id="orgd72ce82"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgbec125c" class="outline-4">
|
||||
<h4 id="orgbec125c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:23</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:23</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org657be82">1. Context</a>
|
||||
<li><a href="#orgf98aa12">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge71b576">1.1. Data structure</a></li>
|
||||
<li><a href="#org0a7b332">1.2. Access functions</a></li>
|
||||
<li><a href="#org0071d7b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2f95aa0">1.4. Test</a></li>
|
||||
<li><a href="#org580335e">1.1. Data structure</a></li>
|
||||
<li><a href="#org4f08eaa">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcc709af">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4e22fb4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf582006">2. Computation</a>
|
||||
<li><a href="#orgb68539f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5a88859">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgfe03863">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3a38925">2.1.1. Get</a></li>
|
||||
<li><a href="#orge1b2f67">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb20aa29">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf335c14">2.1.1. Get</a></li>
|
||||
<li><a href="#org2f7bae3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1f33a15">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a0ddad">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org30abf59">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2ea0121">2.2.1. Get</a></li>
|
||||
<li><a href="#org457e6be">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5fa117f">2.2.3. Test</a></li>
|
||||
<li><a href="#org09d4cba">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb41bf4d">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga34cfe5">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19216c1">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org5910b70">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org662b4c1">2.3.1. Get</a></li>
|
||||
<li><a href="#org1dc1f72">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2932785">2.3.3. Test</a></li>
|
||||
<li><a href="#orgc9964be">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc93a46c">2.3.2. Compute</a></li>
|
||||
<li><a href="#org30ddf8b">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org657be82" class="outline-2">
|
||||
<h2 id="org657be82"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf98aa12" class="outline-2">
|
||||
<h2 id="orgf98aa12"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge71b576" class="outline-3">
|
||||
<h3 id="orge71b576"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org580335e" class="outline-3">
|
||||
<h3 id="org580335e"><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> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a7b332" class="outline-3">
|
||||
<h3 id="org0a7b332"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4f08eaa" class="outline-3">
|
||||
<h3 id="org4f08eaa"><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
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0071d7b" class="outline-3">
|
||||
<h3 id="org0071d7b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcc709af" class="outline-3">
|
||||
<h3 id="orgcc709af"><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
|
||||
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f95aa0" class="outline-3">
|
||||
<h3 id="org2f95aa0"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4e22fb4" class="outline-3">
|
||||
<h3 id="org4e22fb4"><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;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -703,8 +703,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf582006" class="outline-2">
|
||||
<h2 id="orgf582006"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb68539f" class="outline-2">
|
||||
<h2 id="orgb68539f"><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
|
||||
@ -717,12 +717,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a88859" class="outline-3">
|
||||
<h3 id="org5a88859"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgfe03863" class="outline-3">
|
||||
<h3 id="orgfe03863"><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-org3a38925" class="outline-4">
|
||||
<h4 id="org3a38925"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf335c14" class="outline-4">
|
||||
<h4 id="orgf335c14"><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>
|
||||
@ -734,10 +734,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1b2f67" class="outline-4">
|
||||
<h4 id="orge1b2f67"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2f7bae3" class="outline-4">
|
||||
<h4 id="org2f7bae3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc90c483" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc8bbe86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -815,8 +815,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb20aa29" class="outline-4">
|
||||
<h4 id="orgb20aa29"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1f33a15" class="outline-4">
|
||||
<h4 id="org1f33a15"><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>*/
|
||||
@ -835,12 +835,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a0ddad" class="outline-3">
|
||||
<h3 id="org7a0ddad"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org30abf59" class="outline-3">
|
||||
<h3 id="org30abf59"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org2ea0121" class="outline-4">
|
||||
<h4 id="org2ea0121"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org09d4cba" class="outline-4">
|
||||
<h4 id="org09d4cba"><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>
|
||||
@ -852,10 +852,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org457e6be" class="outline-4">
|
||||
<h4 id="org457e6be"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb41bf4d" class="outline-4">
|
||||
<h4 id="orgb41bf4d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org22e7370" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3dc6590" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -934,8 +934,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fa117f" class="outline-4">
|
||||
<h4 id="org5fa117f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga34cfe5" class="outline-4">
|
||||
<h4 id="orga34cfe5"><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>*/
|
||||
@ -955,8 +955,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19216c1" class="outline-3">
|
||||
<h3 id="org19216c1"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org5910b70" class="outline-3">
|
||||
<h3 id="org5910b70"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -965,8 +965,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org662b4c1" class="outline-4">
|
||||
<h4 id="org662b4c1"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc9964be" class="outline-4">
|
||||
<h4 id="orgc9964be"><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_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>);
|
||||
@ -975,10 +975,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dc1f72" class="outline-4">
|
||||
<h4 id="org1dc1f72"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc93a46c" class="outline-4">
|
||||
<h4 id="orgc93a46c"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org212658b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04c2efc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2932785" class="outline-4">
|
||||
<h4 id="org2932785"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org30ddf8b" class="outline-4">
|
||||
<h4 id="org30ddf8b"><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">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1089,7 +1089,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:23 -->
|
||||
<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="#orgfd285d5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2af43f1">2. Precision</a></li>
|
||||
<li><a href="#org2e8d92b">3. Range</a></li>
|
||||
<li><a href="#orgf8dc42d">4. Helper functions</a></li>
|
||||
<li><a href="#orgb5ca4bb">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgced7ef0">2. Precision</a></li>
|
||||
<li><a href="#orgf2bb94e">3. Range</a></li>
|
||||
<li><a href="#orgf037f2f">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd285d5" class="outline-2">
|
||||
<h2 id="orgfd285d5"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgb5ca4bb" class="outline-2">
|
||||
<h2 id="orgb5ca4bb"><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="org070d295" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd495854" 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-org2af43f1" class="outline-2">
|
||||
<h2 id="org2af43f1"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgced7ef0" class="outline-2">
|
||||
<h2 id="orgced7ef0"><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-org2e8d92b" class="outline-2">
|
||||
<h2 id="org2e8d92b"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgf2bb94e" class="outline-2">
|
||||
<h2 id="orgf2bb94e"><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-orgf8dc42d" class="outline-2">
|
||||
<h2 id="orgf8dc42d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf037f2f" class="outline-2">
|
||||
<h2 id="orgf037f2f"><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: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:23</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<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="#org5d74965">1. Context</a>
|
||||
<li><a href="#org2c63667">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3ba3c14">1.1. Data structure</a></li>
|
||||
<li><a href="#org3314e68">1.2. Access functions</a>
|
||||
<li><a href="#orgfef80cc">1.1. Data structure</a></li>
|
||||
<li><a href="#orge91b8fa">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org584ea2b">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org53d1e7d">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org8bfddda">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org197660e">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda91995">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcb5ef6a">1.4. Test</a></li>
|
||||
<li><a href="#orgd6b7a27">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1b6bab6">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d74965" class="outline-2">
|
||||
<h2 id="org5d74965"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2c63667" class="outline-2">
|
||||
<h2 id="org2c63667"><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-org3ba3c14" class="outline-3">
|
||||
<h3 id="org3ba3c14"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfef80cc" class="outline-3">
|
||||
<h3 id="orgfef80cc"><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-org3314e68" class="outline-3">
|
||||
<h3 id="org3314e68"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge91b8fa" class="outline-3">
|
||||
<h3 id="orge91b8fa"><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-org584ea2b" class="outline-4">
|
||||
<h4 id="org584ea2b"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org8bfddda" class="outline-4">
|
||||
<h4 id="org8bfddda"><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-org53d1e7d" class="outline-4">
|
||||
<h4 id="org53d1e7d"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org197660e" class="outline-4">
|
||||
<h4 id="org197660e"><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-orgda91995" class="outline-3">
|
||||
<h3 id="orgda91995"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd6b7a27" class="outline-3">
|
||||
<h3 id="orgd6b7a27"><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
|
||||
@ -616,8 +616,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcb5ef6a" class="outline-3">
|
||||
<h3 id="orgcb5ef6a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1b6bab6" class="outline-3">
|
||||
<h3 id="org1b6bab6"><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>*/
|
||||
@ -676,7 +676,7 @@ 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: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<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="#orgfbdcb9e">1. Headers</a></li>
|
||||
<li><a href="#org0fde40f">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgaec99ba">1. Headers</a></li>
|
||||
<li><a href="#org9516a5f">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1ca678">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgb0497b8">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5802c1c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga576dc3">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfd96984">2.1.3. C source</a></li>
|
||||
<li><a href="#org407d355">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgea9e602">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgda0aaf6">2.1.2. C header</a></li>
|
||||
<li><a href="#org6937a18">2.1.3. C source</a></li>
|
||||
<li><a href="#org55eb250">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org307e7b6">3. Woodbury 2x2</a>
|
||||
<li><a href="#org2eaf865">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orge58ce15">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgab4b91e">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgde293e1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc295c66">3.1.2. C header</a></li>
|
||||
<li><a href="#orga4e52c2">3.1.3. C source</a></li>
|
||||
<li><a href="#orga8b05fd">3.1.4. Performance</a></li>
|
||||
<li><a href="#org2590bad">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgee57893">3.1.2. C header</a></li>
|
||||
<li><a href="#org4120ecc">3.1.3. C source</a></li>
|
||||
<li><a href="#orga8ee1b0">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9052c9d">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgade58bf">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5d81ce">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgc6910a7">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6043380">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orga595f6e">4.1.2. C header</a></li>
|
||||
<li><a href="#orga880fda">4.1.3. C source</a></li>
|
||||
<li><a href="#orgada5849">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org05ebd99">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org44bbdde">4.1.2. C header</a></li>
|
||||
<li><a href="#org9f73968">4.1.3. C source</a></li>
|
||||
<li><a href="#org64d6b39">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb18ff6">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org2e40e67">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org198e394">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org78eceaf">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org204cdce">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb53b018">5.1.2. C header</a></li>
|
||||
<li><a href="#org9947368">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf0315a2">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org2049039">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org4b9d358">5.1.2. C header</a></li>
|
||||
<li><a href="#org45c9719">5.1.3. C source</a></li>
|
||||
<li><a href="#orgc1ed18b">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab81e07">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org16b5c70">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org79a20ec">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org6341cfd">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4f58094">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org57f2bd8">6.1.2. C header</a></li>
|
||||
<li><a href="#org531523d">6.1.3. C source</a></li>
|
||||
<li><a href="#orgd27c8e0">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgcca387d">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org803cdb7">6.1.2. C header</a></li>
|
||||
<li><a href="#orgeb651ab">6.1.3. C source</a></li>
|
||||
<li><a href="#orgadeddb8">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b0930f">7. Helper Functions</a>
|
||||
<li><a href="#orgf1aadd5">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgeffbf42">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org58315e7">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3328bd8">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org465290c">7.1.2. C header</a></li>
|
||||
<li><a href="#orgf1be1f2">7.1.3. C source</a></li>
|
||||
<li><a href="#orge2a740c">7.1.4. Performance</a></li>
|
||||
<li><a href="#org59fbea6">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgccd59af">7.1.2. C header</a></li>
|
||||
<li><a href="#org5729003">7.1.3. C source</a></li>
|
||||
<li><a href="#org36f6821">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga61492e">8. End of files</a></li>
|
||||
<li><a href="#org77c2a49">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbdcb9e" class="outline-2">
|
||||
<h2 id="orgfbdcb9e"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgaec99ba" class="outline-2">
|
||||
<h2 id="orgaec99ba"><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-org0fde40f" class="outline-2">
|
||||
<h2 id="org0fde40f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org9516a5f" class="outline-2">
|
||||
<h2 id="org9516a5f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc1ca678" class="outline-3">
|
||||
<h3 id="orgc1ca678"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgb0497b8" class="outline-3">
|
||||
<h3 id="orgb0497b8"><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="org54c2617" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgec1af39" 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-org5802c1c" class="outline-4">
|
||||
<h4 id="org5802c1c"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgea9e602" class="outline-4">
|
||||
<h4 id="orgea9e602"><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-orga576dc3" class="outline-4">
|
||||
<h4 id="orga576dc3"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgda0aaf6" class="outline-4">
|
||||
<h4 id="orgda0aaf6"><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-orgfd96984" class="outline-4">
|
||||
<h4 id="orgfd96984"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6937a18" class="outline-4">
|
||||
<h4 id="org6937a18"><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-org407d355" class="outline-4">
|
||||
<h4 id="org407d355"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org55eb250" class="outline-4">
|
||||
<h4 id="org55eb250"><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-org307e7b6" class="outline-2">
|
||||
<h2 id="org307e7b6"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org2eaf865" class="outline-2">
|
||||
<h2 id="org2eaf865"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orge58ce15" class="outline-3">
|
||||
<h3 id="orge58ce15"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgab4b91e" class="outline-3">
|
||||
<h3 id="orgab4b91e"><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="orgf975f16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2bc12f" 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-orgde293e1" class="outline-4">
|
||||
<h4 id="orgde293e1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2590bad" class="outline-4">
|
||||
<h4 id="org2590bad"><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-orgc295c66" class="outline-4">
|
||||
<h4 id="orgc295c66"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgee57893" class="outline-4">
|
||||
<h4 id="orgee57893"><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-orga4e52c2" class="outline-4">
|
||||
<h4 id="orga4e52c2"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4120ecc" class="outline-4">
|
||||
<h4 id="org4120ecc"><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-orga8b05fd" class="outline-4">
|
||||
<h4 id="orga8b05fd"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga8ee1b0" class="outline-4">
|
||||
<h4 id="orga8ee1b0"><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-org9052c9d" class="outline-2">
|
||||
<h2 id="org9052c9d"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgade58bf" class="outline-2">
|
||||
<h2 id="orgade58bf"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc5d81ce" class="outline-3">
|
||||
<h3 id="orgc5d81ce"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgc6910a7" class="outline-3">
|
||||
<h3 id="orgc6910a7"><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="orgedf5dcf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga39977c" 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-org6043380" class="outline-4">
|
||||
<h4 id="org6043380"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org05ebd99" class="outline-4">
|
||||
<h4 id="org05ebd99"><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-orga595f6e" class="outline-4">
|
||||
<h4 id="orga595f6e"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org44bbdde" class="outline-4">
|
||||
<h4 id="org44bbdde"><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-orga880fda" class="outline-4">
|
||||
<h4 id="orga880fda"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9f73968" class="outline-4">
|
||||
<h4 id="org9f73968"><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-orgada5849" class="outline-4">
|
||||
<h4 id="orgada5849"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org64d6b39" class="outline-4">
|
||||
<h4 id="org64d6b39"><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-orgcb18ff6" class="outline-2">
|
||||
<h2 id="orgcb18ff6"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org2e40e67" class="outline-2">
|
||||
<h2 id="org2e40e67"><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-org198e394" class="outline-3">
|
||||
<h3 id="org198e394"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org78eceaf" class="outline-3">
|
||||
<h3 id="org78eceaf"><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="orgf841d33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d88c1d" 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-org204cdce" class="outline-4">
|
||||
<h4 id="org204cdce"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2049039" class="outline-4">
|
||||
<h4 id="org2049039"><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-orgb53b018" class="outline-4">
|
||||
<h4 id="orgb53b018"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4b9d358" class="outline-4">
|
||||
<h4 id="org4b9d358"><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-org9947368" class="outline-4">
|
||||
<h4 id="org9947368"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org45c9719" class="outline-4">
|
||||
<h4 id="org45c9719"><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-orgf0315a2" class="outline-4">
|
||||
<h4 id="orgf0315a2"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgc1ed18b" class="outline-4">
|
||||
<h4 id="orgc1ed18b"><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-orgab81e07" class="outline-2">
|
||||
<h2 id="orgab81e07"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org16b5c70" class="outline-2">
|
||||
<h2 id="org16b5c70"><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-org79a20ec" class="outline-3">
|
||||
<h3 id="org79a20ec"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org6341cfd" class="outline-3">
|
||||
<h3 id="org6341cfd"><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="org15b0c84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org942b60e" 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-org4f58094" class="outline-4">
|
||||
<h4 id="org4f58094"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcca387d" class="outline-4">
|
||||
<h4 id="orgcca387d"><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-org57f2bd8" class="outline-4">
|
||||
<h4 id="org57f2bd8"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org803cdb7" class="outline-4">
|
||||
<h4 id="org803cdb7"><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-org531523d" class="outline-4">
|
||||
<h4 id="org531523d"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgeb651ab" class="outline-4">
|
||||
<h4 id="orgeb651ab"><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-orgd27c8e0" class="outline-4">
|
||||
<h4 id="orgd27c8e0"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgadeddb8" class="outline-4">
|
||||
<h4 id="orgadeddb8"><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-org4b0930f" class="outline-2">
|
||||
<h2 id="org4b0930f"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgf1aadd5" class="outline-2">
|
||||
<h2 id="orgf1aadd5"><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-orgeffbf42" class="outline-3">
|
||||
<h3 id="orgeffbf42"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org58315e7" class="outline-3">
|
||||
<h3 id="org58315e7"><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="orgf830fc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31abbe6" 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-org3328bd8" class="outline-4">
|
||||
<h4 id="org3328bd8"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org59fbea6" class="outline-4">
|
||||
<h4 id="org59fbea6"><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-org465290c" class="outline-4">
|
||||
<h4 id="org465290c"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgccd59af" class="outline-4">
|
||||
<h4 id="orgccd59af"><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-orgf1be1f2" class="outline-4">
|
||||
<h4 id="orgf1be1f2"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5729003" class="outline-4">
|
||||
<h4 id="org5729003"><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-orge2a740c" class="outline-4">
|
||||
<h4 id="orge2a740c"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org36f6821" class="outline-4">
|
||||
<h4 id="org36f6821"><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-orga61492e" class="outline-2">
|
||||
<h2 id="orga61492e"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org77c2a49" class="outline-2">
|
||||
<h2 id="org77c2a49"><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: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:23 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<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="#org9339189">1. CHBrClF</a>
|
||||
<li><a href="#org3a38994">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org452e9ad">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4246ddc">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf185034">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgefb903d">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org909333c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5379ebf">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org2788e13">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9baea45">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb4aa2f7">2. N2</a>
|
||||
<li><a href="#org440a1a0">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org7779d5a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3760603">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgbad08d4">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org790119d">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc3dc239">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5e4d60f">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9339189" class="outline-2">
|
||||
<h2 id="org9339189"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org3a38994" class="outline-2">
|
||||
<h2 id="org3a38994"><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-org452e9ad" class="outline-3">
|
||||
<h3 id="org452e9ad"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org909333c" class="outline-3">
|
||||
<h3 id="org909333c"><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-org4246ddc" class="outline-3">
|
||||
<h3 id="org4246ddc"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org5379ebf" class="outline-3">
|
||||
<h3 id="org5379ebf"><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-orgf185034" class="outline-3">
|
||||
<h3 id="orgf185034"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org2788e13" class="outline-3">
|
||||
<h3 id="org2788e13"><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-orgefb903d" class="outline-3">
|
||||
<h3 id="orgefb903d"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9baea45" class="outline-3">
|
||||
<h3 id="org9baea45"><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-orgb4aa2f7" class="outline-2">
|
||||
<h2 id="orgb4aa2f7"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org440a1a0" class="outline-2">
|
||||
<h2 id="org440a1a0"><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-org7779d5a" class="outline-3">
|
||||
<h3 id="org7779d5a"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org790119d" class="outline-3">
|
||||
<h3 id="org790119d"><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-org3760603" class="outline-3">
|
||||
<h3 id="org3760603"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgc3dc239" class="outline-3">
|
||||
<h3 id="orgc3dc239"><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-orgbad08d4" class="outline-3">
|
||||
<h3 id="orgbad08d4"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org5e4d60f" class="outline-3">
|
||||
<h3 id="org5e4d60f"><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: 2022-02-01 Tue 13:23</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:23 -->
|
||||
<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="#orgd205bf6">1. Local functions</a>
|
||||
<li><a href="#orgf239a39">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org04e3c70">1.1. Open file</a></li>
|
||||
<li><a href="#org81cb3c2">1.2. Electron</a></li>
|
||||
<li><a href="#org5cbb3fe">1.3. Nucleus</a>
|
||||
<li><a href="#org7580175">1.1. Open file</a></li>
|
||||
<li><a href="#org8c3b13f">1.2. Electron</a></li>
|
||||
<li><a href="#org9796e16">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orge15f7e3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1a4bdd1">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org7bd16e4">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgb230e97">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgfbe9aa2">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge75b69a">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19a2307">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgf76360d">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org62014fd">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgdf5589f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orge8535c5">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org61ce2d3">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgc1bf50f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org03dc1ba">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgb93f637">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga1315fe">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6358d60">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org282440e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgd12a713">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb1356ba">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgfdba6ff">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1803316">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org1ee5cc7">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org20c5803">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgc24eec0">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org8999ef4">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org069bf8a">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb7d8d06">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org38c41dd">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga8d9bae">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orge4d7872">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge48a150">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org355d6ed">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgf230b4b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb4920d9">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orga3932bf">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa727d8">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org9c59aa0">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org7a58f63">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org9d935d1">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org3821cac">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgbc1a77a">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1fab460">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org952dabe">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb19634f">2. Read everything</a></li>
|
||||
<li><a href="#orgda8a2f1">3. Test</a>
|
||||
<li><a href="#org3e0c409">2. Read everything</a></li>
|
||||
<li><a href="#orga300845">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgfefadc5">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org051eb6e">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org913d66e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org528bff0">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgf42c709">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org1f23ad6">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org337682b">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org073d5c4">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-orgd205bf6" class="outline-2">
|
||||
<h2 id="orgd205bf6"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgf239a39" class="outline-2">
|
||||
<h2 id="orgf239a39"><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-org04e3c70" class="outline-3">
|
||||
<h3 id="org04e3c70"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org7580175" class="outline-3">
|
||||
<h3 id="org7580175"><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
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81cb3c2" class="outline-3">
|
||||
<h3 id="org81cb3c2"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org8c3b13f" class="outline-3">
|
||||
<h3 id="org8c3b13f"><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.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cbb3fe" class="outline-3">
|
||||
<h3 id="org5cbb3fe"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org9796e16" class="outline-3">
|
||||
<h3 id="org9796e16"><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.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge15f7e3" class="outline-4">
|
||||
<h4 id="orge15f7e3"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgb230e97" class="outline-4">
|
||||
<h4 id="orgb230e97"><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;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a4bdd1" class="outline-4">
|
||||
<h4 id="org1a4bdd1"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgfbe9aa2" class="outline-4">
|
||||
<h4 id="orgfbe9aa2"><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">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bd16e4" class="outline-4">
|
||||
<h4 id="org7bd16e4"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orge75b69a" class="outline-4">
|
||||
<h4 id="orge75b69a"><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
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19a2307" class="outline-3">
|
||||
<h3 id="org19a2307"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgf76360d" class="outline-3">
|
||||
<h3 id="orgf76360d"><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.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62014fd" class="outline-4">
|
||||
<h4 id="org62014fd"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org1ee5cc7" class="outline-4">
|
||||
<h4 id="org1ee5cc7"><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
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf5589f" class="outline-4">
|
||||
<h4 id="orgdf5589f"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org20c5803" class="outline-4">
|
||||
<h4 id="org20c5803"><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;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8535c5" class="outline-4">
|
||||
<h4 id="orge8535c5"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgc24eec0" class="outline-4">
|
||||
<h4 id="orgc24eec0"><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;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61ce2d3" class="outline-4">
|
||||
<h4 id="org61ce2d3"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org8999ef4" class="outline-4">
|
||||
<h4 id="org8999ef4"><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;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1bf50f" class="outline-4">
|
||||
<h4 id="orgc1bf50f"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org069bf8a" class="outline-4">
|
||||
<h4 id="org069bf8a"><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">{
|
||||
@ -834,8 +834,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03dc1ba" class="outline-4">
|
||||
<h4 id="org03dc1ba"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgb7d8d06" class="outline-4">
|
||||
<h4 id="orgb7d8d06"><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">{
|
||||
@ -920,8 +920,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb93f637" class="outline-4">
|
||||
<h4 id="orgb93f637"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org38c41dd" class="outline-4">
|
||||
<h4 id="org38c41dd"><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">{
|
||||
@ -966,8 +966,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1315fe" class="outline-4">
|
||||
<h4 id="orga1315fe"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orga8d9bae" class="outline-4">
|
||||
<h4 id="orga8d9bae"><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">{
|
||||
@ -1051,8 +1051,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6358d60" class="outline-4">
|
||||
<h4 id="org6358d60"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orge4d7872" class="outline-4">
|
||||
<h4 id="orge4d7872"><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">{
|
||||
@ -1132,8 +1132,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org282440e" class="outline-4">
|
||||
<h4 id="org282440e"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orge48a150" class="outline-4">
|
||||
<h4 id="orge48a150"><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">{
|
||||
@ -1178,8 +1178,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd12a713" class="outline-4">
|
||||
<h4 id="orgd12a713"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org355d6ed" class="outline-4">
|
||||
<h4 id="org355d6ed"><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">{
|
||||
@ -1224,8 +1224,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1356ba" class="outline-4">
|
||||
<h4 id="orgb1356ba"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgf230b4b" class="outline-4">
|
||||
<h4 id="orgf230b4b"><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">{
|
||||
@ -1270,8 +1270,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdba6ff" class="outline-4">
|
||||
<h4 id="orgfdba6ff"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgb4920d9" class="outline-4">
|
||||
<h4 id="orgb4920d9"><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">{
|
||||
@ -1316,8 +1316,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1803316" class="outline-4">
|
||||
<h4 id="org1803316"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orga3932bf" class="outline-4">
|
||||
<h4 id="orga3932bf"><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">{
|
||||
@ -1372,8 +1372,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaa727d8" class="outline-3">
|
||||
<h3 id="orgaa727d8"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org9c59aa0" class="outline-3">
|
||||
<h3 id="org9c59aa0"><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.
|
||||
@ -1399,8 +1399,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a58f63" class="outline-4">
|
||||
<h4 id="org7a58f63"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org3821cac" class="outline-4">
|
||||
<h4 id="org3821cac"><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;
|
||||
@ -1423,8 +1423,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d935d1" class="outline-4">
|
||||
<h4 id="org9d935d1"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgbc1a77a" class="outline-4">
|
||||
<h4 id="orgbc1a77a"><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">{
|
||||
@ -1473,12 +1473,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fab460" class="outline-3">
|
||||
<h3 id="org1fab460"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org952dabe" class="outline-3">
|
||||
<h3 id="org952dabe"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb19634f" class="outline-2">
|
||||
<h2 id="orgb19634f"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org3e0c409" class="outline-2">
|
||||
<h2 id="org3e0c409"><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> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1559,8 +1559,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda8a2f1" class="outline-2">
|
||||
<h2 id="orgda8a2f1"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orga300845" class="outline-2">
|
||||
<h2 id="orga300845"><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
|
||||
@ -1594,8 +1594,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfefadc5" class="outline-4">
|
||||
<h4 id="orgfefadc5"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgf42c709" class="outline-4">
|
||||
<h4 id="orgf42c709"><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>);
|
||||
@ -1613,8 +1613,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org051eb6e" class="outline-4">
|
||||
<h4 id="org051eb6e"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org1f23ad6" class="outline-4">
|
||||
<h4 id="org1f23ad6"><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>);
|
||||
@ -1654,8 +1654,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org913d66e" class="outline-4">
|
||||
<h4 id="org913d66e"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org337682b" class="outline-4">
|
||||
<h4 id="org337682b"><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>);
|
||||
@ -1763,8 +1763,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org528bff0" class="outline-4">
|
||||
<h4 id="org528bff0"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org073d5c4" class="outline-4">
|
||||
<h4 id="org073d5c4"><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>);
|
||||
@ -1794,7 +1794,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:23</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>
|
||||
<!-- 2022-02-01 Tue 13:22 -->
|
||||
<!-- 2022-02-04 Fri 09:24 -->
|
||||
<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="#orgef76afb">1. Verificarlo probes</a>
|
||||
<li><a href="#org76e6b99">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgd18c516">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org823dd4a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org17c693c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org1422586">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc5df450">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7ec9e52">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7b8306c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org261703e">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org83bd593">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org8974717">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="#org2a390f1">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org7375b19">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef76afb" class="outline-2">
|
||||
<h2 id="orgef76afb"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org76e6b99" class="outline-2">
|
||||
<h2 id="org76e6b99"><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-orgd18c516" class="outline-3">
|
||||
<h3 id="orgd18c516"><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-org7ec9e52" class="outline-3">
|
||||
<h3 id="org7ec9e52"><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: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org823dd4a" class="outline-3">
|
||||
<h3 id="org823dd4a"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org7b8306c" class="outline-3">
|
||||
<h3 id="org7b8306c"><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>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17c693c" class="outline-3">
|
||||
<h3 id="org17c693c"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org261703e" class="outline-3">
|
||||
<h3 id="org261703e"><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>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1422586" class="outline-3">
|
||||
<h3 id="org1422586"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org83bd593" class="outline-3">
|
||||
<h3 id="org83bd593"><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>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5df450" class="outline-3">
|
||||
<h3 id="orgc5df450"><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-org8974717" class="outline-3">
|
||||
<h3 id="org8974717"><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: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a390f1" class="outline-2">
|
||||
<h2 id="org2a390f1"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org7375b19" class="outline-2">
|
||||
<h2 id="org7375b19"><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>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-01 Tue 13:22</p>
|
||||
<p class="date">Created: 2022-02-04 Fri 09:24</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