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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-05-19 Fri 17:03 -->
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<!-- 2023-05-24 Wed 23:14 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
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||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-05-19 Fri 17:03 -->
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<!-- 2023-05-24 Wed 23:14 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#orgb9c4aaa">1. Installing QMCkl</a>
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||||
<li><a href="#org77ea1f3">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org4a60527">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org072ff84">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgb113bf3">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org9878a76">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="#org88785ab">2. Using QMCkl</a></li>
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||||
<li><a href="#orge1f8c7c">3. Developing in QMCkl</a>
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||||
<li><a href="#orga8c6385">2. Using QMCkl</a></li>
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||||
<li><a href="#orgb85ad6d">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgc94d104">3.1. Literate programming</a></li>
|
||||
<li><a href="#orge3dfefa">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgccebfb4">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orged65f97">3.4. Coding rules</a></li>
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||||
<li><a href="#org33b44c5">3.5. Design of the library</a></li>
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||||
<li><a href="#orgfa9a054">3.6. Naming conventions</a></li>
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||||
<li><a href="#org881bf56">3.7. Application programming interface</a></li>
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<li><a href="#org0804d71">3.8. Global state</a></li>
|
||||
<li><a href="#org8edcc3a">3.9. Headers</a></li>
|
||||
<li><a href="#org2808ec0">3.10. Low-level functions</a></li>
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||||
<li><a href="#org3605761">3.11. High-level functions</a></li>
|
||||
<li><a href="#org1f3b08f">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org7517e2f">3.13. Algorithms</a></li>
|
||||
<li><a href="#org81b6701">3.1. Literate programming</a></li>
|
||||
<li><a href="#org29e5072">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgcfd52be">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org9ae0372">3.4. Coding rules</a></li>
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||||
<li><a href="#orga40be59">3.5. Design of the library</a></li>
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||||
<li><a href="#org343ccad">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org6d0db36">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org74e3f50">3.8. Global state</a></li>
|
||||
<li><a href="#org643cbe3">3.9. Headers</a></li>
|
||||
<li><a href="#org9ffeff6">3.10. Low-level functions</a></li>
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||||
<li><a href="#orga6fdea8">3.11. High-level functions</a></li>
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||||
<li><a href="#org2141939">3.12. Numerical precision</a></li>
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<li><a href="#org33926fd">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-orgb9c4aaa" class="outline-2">
|
||||
<h2 id="orgb9c4aaa"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org77ea1f3" class="outline-2">
|
||||
<h2 id="org77ea1f3"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-org4a60527" class="outline-3">
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||||
<h3 id="org4a60527"><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-orgb113bf3" class="outline-3">
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||||
<h3 id="orgb113bf3"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org072ff84" class="outline-3">
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<h3 id="org072ff84"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org9878a76" class="outline-3">
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||||
<h3 id="org9878a76"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
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||||
<p>
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||||
To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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||||
</div>
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</div>
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<div id="outline-container-org88785ab" class="outline-2">
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<h2 id="org88785ab"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orga8c6385" class="outline-2">
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<h2 id="orga8c6385"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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||||
<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-orge1f8c7c" class="outline-2">
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||||
<h2 id="orge1f8c7c"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgb85ad6d" class="outline-2">
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||||
<h2 id="orgb85ad6d"><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-orgc94d104" class="outline-3">
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<h3 id="orgc94d104"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org81b6701" class="outline-3">
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<h3 id="org81b6701"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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||||
<p>
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In a traditional source code, most of the lines of source files of a program
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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-orge3dfefa" class="outline-3">
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<h3 id="orge3dfefa"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org29e5072" class="outline-3">
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<h3 id="org29e5072"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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||||
<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgccebfb4" class="outline-3">
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||||
<h3 id="orgccebfb4"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgcfd52be" class="outline-3">
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<h3 id="orgcfd52be"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orged65f97" class="outline-3">
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||||
<h3 id="orged65f97"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org9ae0372" class="outline-3">
|
||||
<h3 id="org9ae0372"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org33b44c5" class="outline-3">
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||||
<h3 id="org33b44c5"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orga40be59" class="outline-3">
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||||
<h3 id="orga40be59"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgfa9a054" class="outline-3">
|
||||
<h3 id="orgfa9a054"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org343ccad" class="outline-3">
|
||||
<h3 id="org343ccad"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org881bf56" class="outline-3">
|
||||
<h3 id="org881bf56"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org6d0db36" class="outline-3">
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||||
<h3 id="org6d0db36"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org0804d71" class="outline-3">
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<h3 id="org0804d71"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org74e3f50" class="outline-3">
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||||
<h3 id="org74e3f50"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org543416b">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org33cad7a">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
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QMCkl functions.
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||||
</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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</div>
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||||
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||||
<div id="outline-container-org8edcc3a" class="outline-3">
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||||
<h3 id="org8edcc3a"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org643cbe3" class="outline-3">
|
||||
<h3 id="org643cbe3"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2808ec0" class="outline-3">
|
||||
<h3 id="org2808ec0"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org9ffeff6" class="outline-3">
|
||||
<h3 id="org9ffeff6"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org543416b"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org33cad7a"><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-org3605761" class="outline-3">
|
||||
<h3 id="org3605761"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orga6fdea8" class="outline-3">
|
||||
<h3 id="orga6fdea8"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f3b08f" class="outline-3">
|
||||
<h3 id="org1f3b08f"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org2141939" class="outline-3">
|
||||
<h3 id="org2141939"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -841,7 +841,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org543416b"><code>context</code></a> variable.
|
||||
specified in the <a href="#org33cad7a"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7517e2f" class="outline-3">
|
||||
<h3 id="org7517e2f"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org33926fd" class="outline-3">
|
||||
<h3 id="org33926fd"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org493b49b">1. Introduction</a></li>
|
||||
<li><a href="#org242f361">2. Context</a>
|
||||
<li><a href="#org7868d61">1. Introduction</a></li>
|
||||
<li><a href="#org0c1ecef">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4887f82">2.1. Constant data</a>
|
||||
<li><a href="#org81cf93d">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org1112c03">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgcfe4e2e">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb014540">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org909d4e4">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org6a0e167">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgcc1231c">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb10eedd">2.1.2. Access functions</a>
|
||||
<li><a href="#org1b38550">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9b9299a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3bfd5c7">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org414c6ac">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org5eba267">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge3af77e">2.2. Computed data</a>
|
||||
<li><a href="#orgf91a778">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orge33a6df">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org2af29fe">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org3b03e7f">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgc895de3">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgdd70e8f">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org128deea">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org355a481">3. Radial part</a>
|
||||
<li><a href="#orgbe066c9">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb7b6e2">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org11e5c5e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org5b32af4">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgd7dacde">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org5a5a1f6">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org21b99cc">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d6a212">4. Polynomial part</a>
|
||||
<li><a href="#orgf7a9e0a">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0305392">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgcf4e246">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org120a048">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgfe5d83d">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e3be5a">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orga0244d3">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgf15f8e7">5.1. Values only</a>
|
||||
<li><a href="#orga75e35f">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org93af067">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org1bf4007">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orge4701fa">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org3f2f3dd">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgc4db926">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgee038c5">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d9991d">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org066d0db">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5fc614">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org73eb030">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgf8541d0">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgc83e8b0">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org1f77c16">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org873cd4b">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org493b49b" class="outline-2">
|
||||
<h2 id="org493b49b"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org7868d61" class="outline-2">
|
||||
<h2 id="org7868d61"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org242f361" class="outline-2">
|
||||
<h2 id="org242f361"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org0c1ecef" class="outline-2">
|
||||
<h2 id="org0c1ecef"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4887f82" class="outline-3">
|
||||
<h3 id="org4887f82"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org81cf93d" class="outline-3">
|
||||
<h3 id="org81cf93d"><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="org6b5a283" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org980f8ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9a76cfd"><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="org05531ab"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgbab99ca"><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="orgb4ccc43"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1112c03" class="outline-4">
|
||||
<h4 id="org1112c03"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgcfe4e2e" class="outline-4">
|
||||
<h4 id="orgcfe4e2e"><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="#org242f361">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org0c1ecef">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb014540" class="outline-5">
|
||||
<h5 id="orgb014540"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org6a0e167" class="outline-5">
|
||||
<h5 id="org6a0e167"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org909d4e4" class="outline-5">
|
||||
<h5 id="org909d4e4"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgcc1231c" class="outline-5">
|
||||
<h5 id="orgcc1231c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb10eedd" class="outline-4">
|
||||
<h4 id="orgb10eedd"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org1b38550" class="outline-4">
|
||||
<h4 id="org1b38550"><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="#org242f361">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org0c1ecef">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b9299a" class="outline-5">
|
||||
<h5 id="org9b9299a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org414c6ac" class="outline-5">
|
||||
<h5 id="org414c6ac"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bfd5c7" class="outline-5">
|
||||
<h5 id="org3bfd5c7"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org5eba267" class="outline-5">
|
||||
<h5 id="org5eba267"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3af77e" class="outline-3">
|
||||
<h3 id="orge3af77e"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgf91a778" class="outline-3">
|
||||
<h3 id="orgf91a778"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge33a6df" class="outline-4">
|
||||
<h4 id="orge33a6df"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgc895de3" class="outline-4">
|
||||
<h4 id="orgc895de3"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2af29fe" class="outline-4">
|
||||
<h4 id="org2af29fe"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgdd70e8f" class="outline-4">
|
||||
<h4 id="orgdd70e8f"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b03e7f" class="outline-4">
|
||||
<h4 id="org3b03e7f"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org128deea" class="outline-4">
|
||||
<h4 id="org128deea"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org11e5c5e">3.2</a>.
|
||||
See section <a href="#org5a5a1f6">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org11e5c5e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org5b32af4">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org21b99cc">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org5b32af4">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="#org6e3be5a">5</a>.
|
||||
See section <a href="#orga0244d3">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org6e3be5a">5</a>.
|
||||
the current coordinates. See section <a href="#orga0244d3">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org355a481" class="outline-2">
|
||||
<h2 id="org355a481"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgbe066c9" class="outline-2">
|
||||
<h2 id="orgbe066c9"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdb7b6e2" class="outline-3">
|
||||
<h3 id="orgdb7b6e2"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgd7dacde" class="outline-3">
|
||||
<h3 id="orgd7dacde"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11e5c5e" class="outline-3">
|
||||
<h3 id="org11e5c5e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org5a5a1f6" class="outline-3">
|
||||
<h3 id="org5a5a1f6"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org1c1184d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43fc51b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b32af4" class="outline-3">
|
||||
<h3 id="org5b32af4"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org21b99cc" class="outline-3">
|
||||
<h3 id="org21b99cc"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org5f1b860" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0072c6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d6a212" class="outline-2">
|
||||
<h2 id="org3d6a212"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgf7a9e0a" class="outline-2">
|
||||
<h2 id="orgf7a9e0a"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0305392" class="outline-3">
|
||||
<h3 id="org0305392"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org120a048" class="outline-3">
|
||||
<h3 id="org120a048"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org70611a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org102d728" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf4e246" class="outline-3">
|
||||
<h3 id="orgcf4e246"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgfe5d83d" class="outline-3">
|
||||
<h3 id="orgfe5d83d"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org32d0277" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfaa364a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3216,18 +3216,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e3be5a" class="outline-2">
|
||||
<h2 id="org6e3be5a"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orga0244d3" class="outline-2">
|
||||
<h2 id="orga0244d3"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgf15f8e7" class="outline-3">
|
||||
<h3 id="orgf15f8e7"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orga75e35f" class="outline-3">
|
||||
<h3 id="orga75e35f"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org93af067" class="outline-4">
|
||||
<h4 id="org93af067"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org3f2f3dd" class="outline-4">
|
||||
<h4 id="org3f2f3dd"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgc151c33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0317b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3463,10 +3463,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bf4007" class="outline-4">
|
||||
<h4 id="org1bf4007"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgc4db926" class="outline-4">
|
||||
<h4 id="orgc4db926"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orged5e883" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2c62b52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3624,8 +3624,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4701fa" class="outline-4">
|
||||
<h4 id="orge4701fa"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgee038c5" class="outline-4">
|
||||
<h4 id="orgee038c5"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3674,14 +3674,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d9991d" class="outline-3">
|
||||
<h3 id="org7d9991d"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org066d0db" class="outline-3">
|
||||
<h3 id="org066d0db"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd5fc614" class="outline-4">
|
||||
<h4 id="orgd5fc614"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgc83e8b0" class="outline-4">
|
||||
<h4 id="orgc83e8b0"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org8e3341a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ba6951" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3946,10 +3946,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73eb030" class="outline-4">
|
||||
<h4 id="org73eb030"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1f77c16" class="outline-4">
|
||||
<h4 id="org1f77c16"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org6cef9ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6294959" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4108,8 +4108,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf8541d0" class="outline-4">
|
||||
<h4 id="orgf8541d0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org873cd4b" class="outline-4">
|
||||
<h4 id="org873cd4b"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4161,7 +4161,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
178
qmckl_blas.html
178
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,55 +346,55 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7155fa2">-</a></li>
|
||||
<li><a href="#org1cd6ade">1. Data types</a>
|
||||
<li><a href="#org682ee8a">-</a></li>
|
||||
<li><a href="#org8b7aac3">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org4d27d08">1.1. Vector</a></li>
|
||||
<li><a href="#org2f968af">1.2. Matrix</a></li>
|
||||
<li><a href="#org9dc1a48">1.3. Tensor</a></li>
|
||||
<li><a href="#org8dc99f9">1.4. Reshaping</a>
|
||||
<li><a href="#orgb0c0d05">1.1. Vector</a></li>
|
||||
<li><a href="#org459bc23">1.2. Matrix</a></li>
|
||||
<li><a href="#org303cd93">1.3. Tensor</a></li>
|
||||
<li><a href="#org2e5d659">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1c7479">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org9d87dd9">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org7ab591a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org22f8ea6">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org7e13c6a">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org0c66710">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgb1d9f50">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0b40683">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgbbbb9f5">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org93e7fc1">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgc9bd596">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org789a6b6">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org488fc46">1.5. Access macros</a></li>
|
||||
<li><a href="#orge1bb039">1.6. Set all elements</a>
|
||||
<li><a href="#orgead6a1a">1.5. Access macros</a></li>
|
||||
<li><a href="#org8fa1a0f">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org54fc44a">1.6.1. Vector</a></li>
|
||||
<li><a href="#org2f58b73">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org764ec4e">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org36b72a3">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgaf79761">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orga02b772">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd286827">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org48dd633">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgfc8a4b8">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org633c4c8">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20bde27">2. Matrix operations</a>
|
||||
<li><a href="#org5dfa666">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org8ae2deb">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb398989">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgcb0e523">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org127af85">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf4cfc64">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org03d2955">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgbd7c41e">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgabe14ac">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org24b9176">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orge4ea895">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1eb5438">2.5.1. C interface</a></li>
|
||||
<li><a href="#org449e390">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org35a0d5f">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgb8654eb">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7155fa2" class="outline-2">
|
||||
<h2 id="org7155fa2">-</h2>
|
||||
<div class="outline-text-2" id="text-org7155fa2">
|
||||
<div id="outline-container-org682ee8a" class="outline-2">
|
||||
<h2 id="org682ee8a">-</h2>
|
||||
<div class="outline-text-2" id="text-org682ee8a">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -408,12 +408,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cd6ade" class="outline-2">
|
||||
<h2 id="org1cd6ade"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org8b7aac3" class="outline-2">
|
||||
<h2 id="org8b7aac3"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4d27d08" class="outline-3">
|
||||
<h3 id="org4d27d08"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgb0c0d05" class="outline-3">
|
||||
<h3 id="orgb0c0d05"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -467,8 +467,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f968af" class="outline-3">
|
||||
<h3 id="org2f968af"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org459bc23" class="outline-3">
|
||||
<h3 id="org459bc23"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -528,8 +528,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dc1a48" class="outline-3">
|
||||
<h3 id="org9dc1a48"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org303cd93" class="outline-3">
|
||||
<h3 id="org303cd93"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -596,16 +596,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dc99f9" class="outline-3">
|
||||
<h3 id="org8dc99f9"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org2e5d659" class="outline-3">
|
||||
<h3 id="org2e5d659"><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-orgf1c7479" class="outline-4">
|
||||
<h4 id="orgf1c7479"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgb1d9f50" class="outline-4">
|
||||
<h4 id="orgb1d9f50"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -621,8 +621,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d87dd9" class="outline-4">
|
||||
<h4 id="org9d87dd9"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org0b40683" class="outline-4">
|
||||
<h4 id="org0b40683"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -638,8 +638,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ab591a" class="outline-4">
|
||||
<h4 id="org7ab591a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgbbbb9f5" class="outline-4">
|
||||
<h4 id="orgbbbb9f5"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -653,8 +653,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22f8ea6" class="outline-4">
|
||||
<h4 id="org22f8ea6"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org93e7fc1" class="outline-4">
|
||||
<h4 id="org93e7fc1"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -670,8 +670,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e13c6a" class="outline-4">
|
||||
<h4 id="org7e13c6a"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgc9bd596" class="outline-4">
|
||||
<h4 id="orgc9bd596"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -685,8 +685,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c66710" class="outline-4">
|
||||
<h4 id="org0c66710"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org789a6b6" class="outline-4">
|
||||
<h4 id="org789a6b6"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -703,8 +703,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org488fc46" class="outline-3">
|
||||
<h3 id="org488fc46"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgead6a1a" class="outline-3">
|
||||
<h3 id="orgead6a1a"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -729,12 +729,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1bb039" class="outline-3">
|
||||
<h3 id="orge1bb039"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org8fa1a0f" class="outline-3">
|
||||
<h3 id="org8fa1a0f"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-org54fc44a" class="outline-4">
|
||||
<h4 id="org54fc44a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org36b72a3" class="outline-4">
|
||||
<h4 id="org36b72a3"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -744,8 +744,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f58b73" class="outline-4">
|
||||
<h4 id="org2f58b73"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgaf79761" class="outline-4">
|
||||
<h4 id="orgaf79761"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -755,8 +755,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org764ec4e" class="outline-4">
|
||||
<h4 id="org764ec4e"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orga02b772" class="outline-4">
|
||||
<h4 id="orga02b772"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -767,8 +767,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd286827" class="outline-3">
|
||||
<h3 id="orgd286827"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgfc8a4b8" class="outline-3">
|
||||
<h3 id="orgfc8a4b8"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -850,8 +850,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48dd633" class="outline-3">
|
||||
<h3 id="org48dd633"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org633c4c8" class="outline-3">
|
||||
<h3 id="org633c4c8"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -875,12 +875,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20bde27" class="outline-2">
|
||||
<h2 id="org20bde27"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org5dfa666" class="outline-2">
|
||||
<h2 id="org5dfa666"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8ae2deb" class="outline-3">
|
||||
<h3 id="org8ae2deb"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org03d2955" class="outline-3">
|
||||
<h3 id="org03d2955"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -892,7 +892,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org187015e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org711eefd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1051,8 +1051,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb398989" class="outline-3">
|
||||
<h3 id="orgb398989"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgbd7c41e" class="outline-3">
|
||||
<h3 id="orgbd7c41e"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1061,7 +1061,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org826deb3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85a1a86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1247,8 +1247,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb0e523" class="outline-3">
|
||||
<h3 id="orgcb0e523"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgabe14ac" class="outline-3">
|
||||
<h3 id="orgabe14ac"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1260,7 +1260,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org34dab5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc156e06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1354,8 +1354,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org127af85" class="outline-3">
|
||||
<h3 id="org127af85"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org24b9176" class="outline-3">
|
||||
<h3 id="org24b9176"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1373,7 +1373,7 @@ 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="orge15174e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd787f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1569,8 +1569,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4cfc64" class="outline-3">
|
||||
<h3 id="orgf4cfc64"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orge4ea895" class="outline-3">
|
||||
<h3 id="orge4ea895"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1580,7 +1580,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org716dcdd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org406fd18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1702,13 +1702,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1eb5438" class="outline-4">
|
||||
<h4 id="org1eb5438"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org449e390" class="outline-4">
|
||||
<h4 id="org449e390"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35a0d5f" class="outline-3">
|
||||
<h3 id="org35a0d5f"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgb8654eb" class="outline-3">
|
||||
<h3 id="orgb8654eb"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1771,7 +1771,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org001702d">1. Context handling</a>
|
||||
<li><a href="#org5f32e07">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org1977900">1.1. Data structure</a></li>
|
||||
<li><a href="#org8b91cd1">1.2. Creation</a></li>
|
||||
<li><a href="#org5b6c3b0">1.3. Locking</a></li>
|
||||
<li><a href="#orgee66ee3">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org68934f4">1.5. Destroy</a></li>
|
||||
<li><a href="#org04efc23">1.1. Data structure</a></li>
|
||||
<li><a href="#org58affe7">1.2. Creation</a></li>
|
||||
<li><a href="#orgf3e15fd">1.3. Locking</a></li>
|
||||
<li><a href="#org0a1cb42">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org4c181a1">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org001702d" class="outline-2">
|
||||
<h2 id="org001702d"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org5f32e07" class="outline-2">
|
||||
<h2 id="org5f32e07"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -351,7 +351,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org3147fa0"><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="org9aa44e1"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1977900" class="outline-3">
|
||||
<h3 id="org1977900"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org04efc23" class="outline-3">
|
||||
<h3 id="org04efc23"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org8b91cd1"><code>qmckl_context_create</code></a> <a href="#org68934f4"><code>qmckl_context_destroy</code></a> and <a href="#orgee66ee3"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org58affe7"><code>qmckl_context_create</code></a> <a href="#org4c181a1"><code>qmckl_context_destroy</code></a> and <a href="#org0a1cb42"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b91cd1" class="outline-3">
|
||||
<h3 id="org8b91cd1"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org58affe7" class="outline-3">
|
||||
<h3 id="org58affe7"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5b6c3b0" class="outline-3">
|
||||
<h3 id="org5b6c3b0"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgf3e15fd" class="outline-3">
|
||||
<h3 id="orgf3e15fd"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgee66ee3" class="outline-3">
|
||||
<h3 id="orgee66ee3"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org0a1cb42" class="outline-3">
|
||||
<h3 id="org0a1cb42"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org68934f4" class="outline-3">
|
||||
<h3 id="org68934f4"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org4c181a1" class="outline-3">
|
||||
<h3 id="org4c181a1"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7775011">1. Context</a>
|
||||
<li><a href="#orgdd59f9b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge40ac93">1.1. Data structure</a></li>
|
||||
<li><a href="#org212742a">1.2. Access functions</a></li>
|
||||
<li><a href="#org92643f2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf42b716">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgba813eb">1.5. Test</a></li>
|
||||
<li><a href="#orge77f2c0">1.1. Data structure</a></li>
|
||||
<li><a href="#org7051539">1.2. Access functions</a></li>
|
||||
<li><a href="#org4ba2a75">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3b5b1a4">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga4f7718">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d60b30">2. Computation</a>
|
||||
<li><a href="#orgc99a0b1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd80ae83">2.1. Determinant matrix</a>
|
||||
<li><a href="#org6b37b8f">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org10d2e7d">2.1.1. Get</a></li>
|
||||
<li><a href="#org8eec54c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org59ad912">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf95bf61">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org65226e6">2.1.5. Test</a></li>
|
||||
<li><a href="#orgae490fb">2.1.1. Get</a></li>
|
||||
<li><a href="#org2a610c8">2.1.2. Provide</a></li>
|
||||
<li><a href="#org188ac0d">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org54940bb">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org49ef9cc">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8d6240">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org1884458">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgad610b1">2.2.1. Get</a></li>
|
||||
<li><a href="#org8eec570">2.2.2. Provide</a></li>
|
||||
<li><a href="#org88c6b21">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org9c5b6d8">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orga8b8aeb">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf19806e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org24f754a">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbc72389">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7775011" class="outline-2">
|
||||
<h2 id="org7775011"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdd59f9b" class="outline-2">
|
||||
<h2 id="orgdd59f9b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge40ac93" class="outline-3">
|
||||
<h3 id="orge40ac93"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge77f2c0" class="outline-3">
|
||||
<h3 id="orge77f2c0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org212742a" class="outline-3">
|
||||
<h3 id="org212742a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7051539" class="outline-3">
|
||||
<h3 id="org7051539"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92643f2" class="outline-3">
|
||||
<h3 id="org92643f2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4ba2a75" class="outline-3">
|
||||
<h3 id="org4ba2a75"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf42b716" class="outline-3">
|
||||
<h3 id="orgf42b716"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org3b5b1a4" class="outline-3">
|
||||
<h3 id="org3b5b1a4"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgba813eb" class="outline-3">
|
||||
<h3 id="orgba813eb"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orga4f7718" class="outline-3">
|
||||
<h3 id="orga4f7718"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0d60b30" class="outline-2">
|
||||
<h2 id="org0d60b30"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc99a0b1" class="outline-2">
|
||||
<h2 id="orgc99a0b1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd80ae83" class="outline-3">
|
||||
<h3 id="orgd80ae83"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org6b37b8f" class="outline-3">
|
||||
<h3 id="org6b37b8f"><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-org10d2e7d" class="outline-4">
|
||||
<h4 id="org10d2e7d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgae490fb" class="outline-4">
|
||||
<h4 id="orgae490fb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eec54c" class="outline-4">
|
||||
<h4 id="org8eec54c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2a610c8" class="outline-4">
|
||||
<h4 id="org2a610c8"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59ad912" class="outline-4">
|
||||
<h4 id="org59ad912"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org188ac0d" class="outline-4">
|
||||
<h4 id="org188ac0d"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org2427396" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c4f857" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf95bf61" class="outline-4">
|
||||
<h4 id="orgf95bf61"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org54940bb" class="outline-4">
|
||||
<h4 id="org54940bb"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org295c7a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6b865d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65226e6" class="outline-4">
|
||||
<h4 id="org65226e6"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org49ef9cc" class="outline-4">
|
||||
<h4 id="org49ef9cc"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8d6240" class="outline-3">
|
||||
<h3 id="orgc8d6240"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org1884458" class="outline-3">
|
||||
<h3 id="org1884458"><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-orgad610b1" class="outline-4">
|
||||
<h4 id="orgad610b1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga8b8aeb" class="outline-4">
|
||||
<h4 id="orga8b8aeb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eec570" class="outline-4">
|
||||
<h4 id="org8eec570"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf19806e" class="outline-4">
|
||||
<h4 id="orgf19806e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88c6b21" class="outline-4">
|
||||
<h4 id="org88c6b21"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org24f754a" class="outline-4">
|
||||
<h4 id="org24f754a"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org549bc9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cedc7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c5b6d8" class="outline-4">
|
||||
<h4 id="org9c5b6d8"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgbc72389" class="outline-4">
|
||||
<h4 id="orgbc72389"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgb542033" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge644237" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb515581">1. Squared distance</a>
|
||||
<li><a href="#org9a6d2bc">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc09aa13">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgbf439fa">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb4de08d">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgc753a9a">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc21e6d">2. Distance</a>
|
||||
<li><a href="#org4013226">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc42be26">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orge0d8732">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org13c54f7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf78b6fa">2.1.2. C header</a></li>
|
||||
<li><a href="#orgcee57c1">2.1.3. Source</a></li>
|
||||
<li><a href="#org4270781">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgca669b4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd12c2e2">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf4cc93c">2.1.3. Source</a></li>
|
||||
<li><a href="#org11d2f66">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30725bc">3. Rescaled Distance</a>
|
||||
<li><a href="#orgd0b1886">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org93449f0">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org71bc037">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfd8a025">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org62392d4">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf94d89c">3.1.3. Source</a></li>
|
||||
<li><a href="#org5183af2">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgfecf108">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdae55c7">3.1.2. C header</a></li>
|
||||
<li><a href="#org2fb2240">3.1.3. Source</a></li>
|
||||
<li><a href="#orgcfae09a">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org941d941">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org5802999">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4b4dc5">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgdb47074">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb515581" class="outline-2">
|
||||
<h2 id="orgb515581"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org9a6d2bc" class="outline-2">
|
||||
<h2 id="org9a6d2bc"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc09aa13" class="outline-3">
|
||||
<h3 id="orgc09aa13"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgbf439fa" class="outline-3">
|
||||
<h3 id="orgbf439fa"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org0a4e7dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b2044e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -608,12 +608,12 @@ Requirements:
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDA < 3) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDA < m) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4de08d" class="outline-4">
|
||||
<h4 id="orgb4de08d"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgc753a9a" class="outline-4">
|
||||
<h4 id="orgc753a9a"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcc21e6d" class="outline-2">
|
||||
<h2 id="orgcc21e6d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org4013226" class="outline-2">
|
||||
<h2 id="org4013226"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc42be26" class="outline-3">
|
||||
<h3 id="orgc42be26"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orge0d8732" class="outline-3">
|
||||
<h3 id="orge0d8732"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgb95ea14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7bd79c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13c54f7" class="outline-4">
|
||||
<h4 id="org13c54f7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgca669b4" class="outline-4">
|
||||
<h4 id="orgca669b4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf78b6fa" class="outline-4">
|
||||
<h4 id="orgf78b6fa"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd12c2e2" class="outline-4">
|
||||
<h4 id="orgd12c2e2"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcee57c1" class="outline-4">
|
||||
<h4 id="orgcee57c1"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf4cc93c" class="outline-4">
|
||||
<h4 id="orgf4cc93c"><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>
|
||||
@ -919,16 +919,6 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDA < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDA < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDB</span>
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
@ -940,16 +930,6 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDC</span>
|
||||
<span style="color: #a020f0;">if</span> (LDC < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_11
|
||||
@ -1015,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4270781" class="outline-4">
|
||||
<h4 id="org4270781"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org11d2f66" class="outline-4">
|
||||
<h4 id="org11d2f66"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1026,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30725bc" class="outline-2">
|
||||
<h2 id="org30725bc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgd0b1886" class="outline-2">
|
||||
<h2 id="orgd0b1886"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org93449f0" class="outline-3">
|
||||
<h3 id="org93449f0"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org71bc037" class="outline-3">
|
||||
<h3 id="org71bc037"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1049,7 +1029,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org020a188" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f00f35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd8a025" class="outline-4">
|
||||
<h4 id="orgfd8a025"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfecf108" class="outline-4">
|
||||
<h4 id="orgfecf108"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1176,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62392d4" class="outline-4">
|
||||
<h4 id="org62392d4"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdae55c7" class="outline-4">
|
||||
<h4 id="orgdae55c7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1198,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf94d89c" class="outline-4">
|
||||
<h4 id="orgf94d89c"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2fb2240" class="outline-4">
|
||||
<h4 id="org2fb2240"><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>
|
||||
@ -1273,27 +1253,7 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDA < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDA < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDB</span>
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 1 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
@ -1369,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5183af2" class="outline-4">
|
||||
<h4 id="org5183af2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgcfae09a" class="outline-4">
|
||||
<h4 id="orgcfae09a"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1379,24 +1339,24 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org941d941" class="outline-2">
|
||||
<h2 id="org941d941"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org5802999" class="outline-2">
|
||||
<h2 id="org5802999"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc4b4dc5" class="outline-3">
|
||||
<h3 id="orgc4b4dc5"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgdb47074" class="outline-3">
|
||||
<h3 id="orgdb47074"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
rescaled distance with respect to the electron coordinates. The derivative is a rank 3 tensor.
|
||||
The first dimension has a dimension of 4 of which the first three coordinates
|
||||
contains the gradient vector and the last index is the laplacian.
|
||||
contains the gradient vector and the last index is the Laplacian.
|
||||
</p>
|
||||
|
||||
|
||||
<p>
|
||||
\[
|
||||
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
||||
C(r_{ij}) = \left( 1 - \exp(-\kappa\, r_{ij})\right)/\kappa
|
||||
\]
|
||||
</p>
|
||||
|
||||
@ -1406,43 +1366,31 @@ Here the gradient is defined as follows:
|
||||
|
||||
<p>
|
||||
\[
|
||||
\nabla (C_{ij}(\mathbf{r}_{ee})) = \left(\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} \right)
|
||||
\nabla_i C(r_{ij}) = \left(\frac{\partial C(r_{ij})}{\partial x_i},\frac{\partial C(r_{ij})}{\partial y_i},\frac{\partial C(r_{ij})}{\partial z_i} \right)
|
||||
\]
|
||||
and the laplacian is defined as follows:
|
||||
and the Laplacian is defined as follows:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\triangle (C_{ij}(r_{ee})) = \frac{\delta^2}{\delta x^2} + \frac{\delta^2}{\delta y^2} + \frac{\delta^2}{\delta z^2}
|
||||
\Delta_i C(r_{ij}) = \frac{\partial^2}{\partial x_i^2} + \frac{\partial^2}{\partial y_i^2} + \frac{\partial^2}{\partial z_i^2}
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
Using the above three formulae, the expression for the gradient and laplacian is
|
||||
as follows:
|
||||
Using the above three formulas, the expression for the gradient and Laplacian is:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x} = \frac{|(x_i - x_j)|}{r_{ij}} (1 - \kappa R_{ij})
|
||||
\frac{\partial C(r_{ij})}{\partial x_i} = \frac{|(x_i -
|
||||
x_j)|}{r_{ij}} \exp (- \kappa \, r_{ij})
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y} = \frac{|(y_i - y_j)|}{r_{ij}} (1 - \kappa R_{ij})
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} = \frac{|(z_i - z_j)|}{r_{ij}} (1 - \kappa R_{ij})
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\Delta(C_{ij}(r_{ee}) = \left[ \frac{2}{r_{ij}} - \kappa \right] (1-\kappa R_{ij})
|
||||
\Delta C_{ij}(r_{ij}) = \left[ \frac{2}{r_{ij}} - \kappa \right] \exp (- \kappa \, r_{ij})
|
||||
\]
|
||||
</p>
|
||||
|
||||
@ -1451,7 +1399,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org3f49f8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2f902f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1577,7 +1525,7 @@ Requirements:
|
||||
</ul>
|
||||
|
||||
<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_deriv_e</span> (
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_gl</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;">transa</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transb</span>,
|
||||
@ -1594,7 +1542,7 @@ Requirements:
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
@ -1612,11 +1560,9 @@ Requirements:
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z, dist, dist_inv</span>
|
||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> rescale_factor_kappa_inv, rij</span>
|
||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> rij</span>
|
||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> transab</span>
|
||||
|
||||
rescale_factor_kappa_inv = 1.0d0/rescale_factor_kappa;
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||||
@ -1666,27 +1612,7 @@ Requirements:
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDA < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDA < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDB</span>
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 1 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
@ -1715,11 +1641,11 @@ Requirements:
|
||||
z = A(3,i) - B(3,j)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
rij = dexp(-rescale_factor_kappa * dist)
|
||||
C(1,i,j) = x * dist_inv * rij
|
||||
C(2,i,j) = y * dist_inv * rij
|
||||
C(3,i,j) = z * dist_inv * rij
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa) * rij
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
@ -1732,11 +1658,11 @@ Requirements:
|
||||
z = A(i,3) - B(3,j)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
rij = dexp(-rescale_factor_kappa * dist)
|
||||
C(1,i,j) = x * dist_inv * rij
|
||||
C(2,i,j) = y * dist_inv * rij
|
||||
C(3,i,j) = z * dist_inv * rij
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa) * rij
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
@ -1749,11 +1675,11 @@ Requirements:
|
||||
z = A(3,i) - B(j,3)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
rij = dexp(-rescale_factor_kappa * dist)
|
||||
C(1,i,j) = x * dist_inv * rij
|
||||
C(2,i,j) = y * dist_inv * rij
|
||||
C(3,i,j) = z * dist_inv * rij
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa) * rij
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
@ -1766,17 +1692,17 @@ Requirements:
|
||||
z = A(i,3) - B(j,3)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
rij = dexp(-rescale_factor_kappa * dist)
|
||||
C(1,i,j) = x * dist_inv * rij
|
||||
C(2,i,j) = y * dist_inv * rij
|
||||
C(3,i,j) = z * dist_inv * rij
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa) * rij
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">end select</span>
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e_f</span>
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_rescaled_gl_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -1789,7 +1715,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd9155bc">1. Context</a>
|
||||
<li><a href="#org8cdfa3d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgccef47d">1.1. Data structure</a></li>
|
||||
<li><a href="#org0eaface">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org756880a">1.3. Access functions</a>
|
||||
<li><a href="#org0e7f0cc">1.1. Data structure</a></li>
|
||||
<li><a href="#org5ad7fff">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgef204ec">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8723ddf">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org3946697">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orga9155f5">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgeeff19d">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org4d8221e">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgce2f67b">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org136a4c4">1.4. Test</a></li>
|
||||
<li><a href="#org09e08f6">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf087617">2. Computation</a>
|
||||
<li><a href="#orge440c12">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc03c94">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org842602f">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org99ba697">2.1.1. Get</a></li>
|
||||
<li><a href="#org805fd5a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9561f2a">2.1.3. Test</a></li>
|
||||
<li><a href="#orged0d1b9">2.1.1. Get</a></li>
|
||||
<li><a href="#orgec2e8bc">2.1.2. Compute</a></li>
|
||||
<li><a href="#org96fdee0">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e203ef">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org9daa211">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge7abe95">2.2.1. Get</a></li>
|
||||
<li><a href="#orge4730ac">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge4e9a2b">2.2.3. Test</a></li>
|
||||
<li><a href="#org8f2e19a">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf66786f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0e7e9d3">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0eec18c">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgc9e7d89">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2ab010">2.3.1. Get</a></li>
|
||||
<li><a href="#org952d49f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5b4af2a">2.3.3. Test</a></li>
|
||||
<li><a href="#org2b95918">2.3.1. Get</a></li>
|
||||
<li><a href="#org9385327">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc1eb2c9">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org71d4b9c">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org0978482">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0401cc6">2.4.1. Get</a></li>
|
||||
<li><a href="#org237f62a">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0af1b4b">2.4.3. Test</a></li>
|
||||
<li><a href="#org7c0a3da">2.4.1. Get</a></li>
|
||||
<li><a href="#orga65400c">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0a8c75a">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9c4f358">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org7ac30d2">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9155bc" class="outline-2">
|
||||
<h2 id="orgd9155bc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8cdfa3d" class="outline-2">
|
||||
<h2 id="org8cdfa3d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccef47d" class="outline-3">
|
||||
<h3 id="orgccef47d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0e7f0cc" class="outline-3">
|
||||
<h3 id="org0e7f0cc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0eaface" class="outline-3">
|
||||
<h3 id="org0eaface"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5ad7fff" class="outline-3">
|
||||
<h3 id="org5ad7fff"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org756880a" class="outline-3">
|
||||
<h3 id="org756880a"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgef204ec" class="outline-3">
|
||||
<h3 id="orgef204ec"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8723ddf" class="outline-4">
|
||||
<h4 id="org8723ddf"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgeeff19d" class="outline-4">
|
||||
<h4 id="orgeeff19d"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3946697" class="outline-4">
|
||||
<h4 id="org3946697"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org4d8221e" class="outline-4">
|
||||
<h4 id="org4d8221e"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9155f5" class="outline-4">
|
||||
<h4 id="orga9155f5"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgce2f67b" class="outline-4">
|
||||
<h4 id="orgce2f67b"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org136a4c4" class="outline-3">
|
||||
<h3 id="org136a4c4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org09e08f6" class="outline-3">
|
||||
<h3 id="org09e08f6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf087617" class="outline-2">
|
||||
<h2 id="orgf087617"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge440c12" class="outline-2">
|
||||
<h2 id="orge440c12"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc03c94" class="outline-3">
|
||||
<h3 id="orgfc03c94"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org842602f" class="outline-3">
|
||||
<h3 id="org842602f"><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-org99ba697" class="outline-4">
|
||||
<h4 id="org99ba697"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orged0d1b9" class="outline-4">
|
||||
<h4 id="orged0d1b9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org805fd5a" class="outline-4">
|
||||
<h4 id="org805fd5a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgec2e8bc" class="outline-4">
|
||||
<h4 id="orgec2e8bc"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org8f75e6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7393d8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9561f2a" class="outline-4">
|
||||
<h4 id="org9561f2a"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org96fdee0" class="outline-4">
|
||||
<h4 id="org96fdee0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e203ef" class="outline-3">
|
||||
<h3 id="org9e203ef"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org9daa211" class="outline-3">
|
||||
<h3 id="org9daa211"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7abe95" class="outline-4">
|
||||
<h4 id="orge7abe95"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8f2e19a" class="outline-4">
|
||||
<h4 id="org8f2e19a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4730ac" class="outline-4">
|
||||
<h4 id="orge4730ac"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf66786f" class="outline-4">
|
||||
<h4 id="orgf66786f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org61011dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b248a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4e9a2b" class="outline-4">
|
||||
<h4 id="orge4e9a2b"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0e7e9d3" class="outline-4">
|
||||
<h4 id="org0e7e9d3"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0eec18c" class="outline-3">
|
||||
<h3 id="org0eec18c"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgc9e7d89" class="outline-3">
|
||||
<h3 id="orgc9e7d89"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-orgd2ab010" class="outline-4">
|
||||
<h4 id="orgd2ab010"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2b95918" class="outline-4">
|
||||
<h4 id="org2b95918"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org952d49f" class="outline-4">
|
||||
<h4 id="org952d49f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org9385327" class="outline-4">
|
||||
<h4 id="org9385327"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org5796877" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga66e922" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b4af2a" class="outline-4">
|
||||
<h4 id="org5b4af2a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgc1eb2c9" class="outline-4">
|
||||
<h4 id="orgc1eb2c9"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71d4b9c" class="outline-3">
|
||||
<h3 id="org71d4b9c"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org0978482" class="outline-3">
|
||||
<h3 id="org0978482"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0401cc6" class="outline-4">
|
||||
<h4 id="org0401cc6"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7c0a3da" class="outline-4">
|
||||
<h4 id="org7c0a3da"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org237f62a" class="outline-4">
|
||||
<h4 id="org237f62a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga65400c" class="outline-4">
|
||||
<h4 id="orga65400c"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orge78e205" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c5caab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0af1b4b" class="outline-4">
|
||||
<h4 id="org0af1b4b"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0a8c75a" class="outline-4">
|
||||
<h4 id="org0a8c75a"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c4f358" class="outline-3">
|
||||
<h3 id="org9c4f358"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org7ac30d2" class="outline-3">
|
||||
<h3 id="org7ac30d2"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge0e5a5d">-</a></li>
|
||||
<li><a href="#org15b5a5c">1. Decoding errors</a></li>
|
||||
<li><a href="#org3217885">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb557e8f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgbfc801a">4. Get the error</a></li>
|
||||
<li><a href="#org2d065b7">5. Failing</a></li>
|
||||
<li><a href="#org9b6fc5a">6. Last error</a>
|
||||
<li><a href="#org159ee74">-</a></li>
|
||||
<li><a href="#org15c7115">1. Decoding errors</a></li>
|
||||
<li><a href="#org1443cce">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd3eceed">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org8c2c4db">4. Get the error</a></li>
|
||||
<li><a href="#org790b687">5. Failing</a></li>
|
||||
<li><a href="#org39e67f1">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1dadc6">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org009e9c9">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe9d6e0">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgf58572b">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4c5302">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgf0eb133">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0e5a5d" class="outline-2">
|
||||
<h2 id="orge0e5a5d">-</h2>
|
||||
<div class="outline-text-2" id="text-orge0e5a5d">
|
||||
<div id="outline-container-org159ee74" class="outline-2">
|
||||
<h2 id="org159ee74">-</h2>
|
||||
<div class="outline-text-2" id="text-org159ee74">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgd7aef12"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="orgadcf479"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org54759d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc0cbf43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15b5a5c" class="outline-2">
|
||||
<h2 id="org15b5a5c"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org15c7115" class="outline-2">
|
||||
<h2 id="org15c7115"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3217885" class="outline-2">
|
||||
<h2 id="org3217885"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org1443cce" class="outline-2">
|
||||
<h2 id="org1443cce"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb557e8f" class="outline-2">
|
||||
<h2 id="orgb557e8f"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgd3eceed" class="outline-2">
|
||||
<h2 id="orgd3eceed"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbfc801a" class="outline-2">
|
||||
<h2 id="orgbfc801a"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org8c2c4db" class="outline-2">
|
||||
<h2 id="org8c2c4db"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2d065b7" class="outline-2">
|
||||
<h2 id="org2d065b7"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org790b687" class="outline-2">
|
||||
<h2 id="org790b687"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b6fc5a" class="outline-2">
|
||||
<h2 id="org9b6fc5a"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org39e67f1" class="outline-2">
|
||||
<h2 id="org39e67f1"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf1dadc6" class="outline-3">
|
||||
<h3 id="orgf1dadc6"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org009e9c9" class="outline-3">
|
||||
<h3 id="org009e9c9"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe9d6e0" class="outline-2">
|
||||
<h2 id="orgfe9d6e0"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgf58572b" class="outline-2">
|
||||
<h2 id="orgf58572b"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4c5302" class="outline-3">
|
||||
<h3 id="orgc4c5302"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgf0eb133" class="outline-3">
|
||||
<h3 id="orgf0eb133"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org873aefd">1. Python</a>
|
||||
<li><a href="#orgd85a420">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgeaeec77">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgb9ef7ed">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2dd1349">2. Fortran</a>
|
||||
<li><a href="#orga9042dd">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgd39451a">2.1. Checking errors</a></li>
|
||||
<li><a href="#org3c81284">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org5d13e75">2.1. Checking errors</a></li>
|
||||
<li><a href="#org2736264">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org873aefd" class="outline-2">
|
||||
<h2 id="org873aefd"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgd85a420" class="outline-2">
|
||||
<h2 id="orgd85a420"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgeaeec77" class="outline-3">
|
||||
<h3 id="orgeaeec77"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgb9ef7ed" class="outline-3">
|
||||
<h3 id="orgb9ef7ed"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dd1349" class="outline-2">
|
||||
<h2 id="org2dd1349"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orga9042dd" class="outline-2">
|
||||
<h2 id="orga9042dd"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd39451a" class="outline-3">
|
||||
<h3 id="orgd39451a"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org5d13e75" class="outline-3">
|
||||
<h3 id="org5d13e75"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orga3078fa"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org365e22a"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c81284" class="outline-3">
|
||||
<h3 id="org3c81284"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org2736264" class="outline-3">
|
||||
<h3 id="org2736264"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -794,7 +794,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8096008">1. Context</a>
|
||||
<li><a href="#org169ddd4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org31295b1">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb7ffcd8">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb7a834b">1.1. Data structure</a></li>
|
||||
<li><a href="#orge4dfc6e">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09e0225">2. Computation</a>
|
||||
<li><a href="#orgf8af970">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8c9544c">2.1. Kinetic energy</a>
|
||||
<li><a href="#org30c5230">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org11feb1b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc80df0d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgcc37524">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9ffb79e">2.1.4. Test</a></li>
|
||||
<li><a href="#orgaff70f0">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb4fad32">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd235f0b">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga360849">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b16de6">2.2. Potential energy</a>
|
||||
<li><a href="#org8b7770b">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org58d50b1">2.2.1. Get</a></li>
|
||||
<li><a href="#org7139060">2.2.2. Provide</a></li>
|
||||
<li><a href="#org82d5784">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgded9e81">2.2.4. Test</a></li>
|
||||
<li><a href="#orgd1aa569">2.2.1. Get</a></li>
|
||||
<li><a href="#org808d95f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1a90070">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org3677afe">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc98d3fc">2.3. Local energy</a>
|
||||
<li><a href="#org4d37485">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8cf5a62">2.3.1. Get</a></li>
|
||||
<li><a href="#org06c6326">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9da1dbb">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgd53b1fd">2.3.4. Test</a></li>
|
||||
<li><a href="#orgfe877bb">2.3.1. Get</a></li>
|
||||
<li><a href="#org33bc620">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc0678da">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgd410c11">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32b905d">2.4. Drift vector</a>
|
||||
<li><a href="#orgaa153ea">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org8c6fe1e">2.4.1. Get</a></li>
|
||||
<li><a href="#org867cf73">2.4.2. Provide</a></li>
|
||||
<li><a href="#org8706b97">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge6b39c0">2.4.4. Test</a></li>
|
||||
<li><a href="#org7715417">2.4.1. Get</a></li>
|
||||
<li><a href="#org81eeefe">2.4.2. Provide</a></li>
|
||||
<li><a href="#org805f82f">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf8b3f89">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8096008" class="outline-2">
|
||||
<h2 id="org8096008"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org169ddd4" class="outline-2">
|
||||
<h2 id="org169ddd4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31295b1" class="outline-3">
|
||||
<h3 id="org31295b1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb7a834b" class="outline-3">
|
||||
<h3 id="orgb7a834b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7ffcd8" class="outline-3">
|
||||
<h3 id="orgb7ffcd8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge4dfc6e" class="outline-3">
|
||||
<h3 id="orge4dfc6e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09e0225" class="outline-2">
|
||||
<h2 id="org09e0225"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf8af970" class="outline-2">
|
||||
<h2 id="orgf8af970"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8c9544c" class="outline-3">
|
||||
<h3 id="org8c9544c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org30c5230" class="outline-3">
|
||||
<h3 id="org30c5230"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11feb1b" class="outline-4">
|
||||
<h4 id="org11feb1b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgaff70f0" class="outline-4">
|
||||
<h4 id="orgaff70f0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc80df0d" class="outline-4">
|
||||
<h4 id="orgc80df0d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb4fad32" class="outline-4">
|
||||
<h4 id="orgb4fad32"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc37524" class="outline-4">
|
||||
<h4 id="orgcc37524"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgd235f0b" class="outline-4">
|
||||
<h4 id="orgd235f0b"><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="org38b947b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14a5a80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ffb79e" class="outline-4">
|
||||
<h4 id="org9ffb79e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orga360849" class="outline-4">
|
||||
<h4 id="orga360849"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9b16de6" class="outline-3">
|
||||
<h3 id="org9b16de6"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org8b7770b" class="outline-3">
|
||||
<h3 id="org8b7770b"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58d50b1" class="outline-4">
|
||||
<h4 id="org58d50b1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd1aa569" class="outline-4">
|
||||
<h4 id="orgd1aa569"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7139060" class="outline-4">
|
||||
<h4 id="org7139060"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org808d95f" class="outline-4">
|
||||
<h4 id="org808d95f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82d5784" class="outline-4">
|
||||
<h4 id="org82d5784"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org1a90070" class="outline-4">
|
||||
<h4 id="org1a90070"><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="org4638a98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea7cf3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgded9e81" class="outline-4">
|
||||
<h4 id="orgded9e81"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org3677afe" class="outline-4">
|
||||
<h4 id="org3677afe"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc98d3fc" class="outline-3">
|
||||
<h3 id="orgc98d3fc"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org4d37485" class="outline-3">
|
||||
<h3 id="org4d37485"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8cf5a62" class="outline-4">
|
||||
<h4 id="org8cf5a62"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgfe877bb" class="outline-4">
|
||||
<h4 id="orgfe877bb"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06c6326" class="outline-4">
|
||||
<h4 id="org06c6326"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org33bc620" class="outline-4">
|
||||
<h4 id="org33bc620"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9da1dbb" class="outline-4">
|
||||
<h4 id="org9da1dbb"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgc0678da" class="outline-4">
|
||||
<h4 id="orgc0678da"><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="orgf50fce5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8911284" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd53b1fd" class="outline-4">
|
||||
<h4 id="orgd53b1fd"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgd410c11" class="outline-4">
|
||||
<h4 id="orgd410c11"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org32b905d" class="outline-3">
|
||||
<h3 id="org32b905d"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgaa153ea" class="outline-3">
|
||||
<h3 id="orgaa153ea"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c6fe1e" class="outline-4">
|
||||
<h4 id="org8c6fe1e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7715417" class="outline-4">
|
||||
<h4 id="org7715417"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org867cf73" class="outline-4">
|
||||
<h4 id="org867cf73"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org81eeefe" class="outline-4">
|
||||
<h4 id="org81eeefe"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8706b97" class="outline-4">
|
||||
<h4 id="org8706b97"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org805f82f" class="outline-4">
|
||||
<h4 id="org805f82f"><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="org230d2d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgec01592" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6b39c0" class="outline-4">
|
||||
<h4 id="orge6b39c0"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgf8b3f89" class="outline-4">
|
||||
<h4 id="orgf8b3f89"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgab6a99b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org934c96a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3587aef">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb8d4c46">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org2c56184">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org2789af5">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org4886dcd">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org47695c9">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab6a99b" class="outline-2">
|
||||
<h2 id="orgab6a99b"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org2c56184" class="outline-2">
|
||||
<h2 id="org2c56184"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org934c96a" class="outline-2">
|
||||
<h2 id="org934c96a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org2789af5" class="outline-2">
|
||||
<h2 id="org2789af5"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3587aef" class="outline-2">
|
||||
<h2 id="org3587aef"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org4886dcd" class="outline-2">
|
||||
<h2 id="org4886dcd"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb8d4c46" class="outline-2">
|
||||
<h2 id="orgb8d4c46"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org47695c9" class="outline-2">
|
||||
<h2 id="org47695c9"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfa455aa">1. Context</a>
|
||||
<li><a href="#org36e359b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2f082f2">1.1. Data structure</a></li>
|
||||
<li><a href="#org5fe1978">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgaf9cf7f">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org8ab2323">1.4. Access functions</a>
|
||||
<li><a href="#org25b0d15">1.1. Data structure</a></li>
|
||||
<li><a href="#org7eb8625">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org662f25f">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org5dfcb78">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9bcd8a">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org5394ee5">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15365f2">1.5. Update</a>
|
||||
<li><a href="#orgdbb393b">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org6430b2a">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org6dea52f">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5404d6">2. Computation</a>
|
||||
<li><a href="#org0f2ecba">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org770659f">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org1151015">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org262a4c1">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org6ac494e">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf52fe7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcbd2876">2.2.2. Provide</a></li>
|
||||
<li><a href="#org92cb324">2.2.3. Compute</a></li>
|
||||
<li><a href="#org0294439">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org698367a">2.2.1. Get</a></li>
|
||||
<li><a href="#org13bbb00">2.2.2. Provide</a></li>
|
||||
<li><a href="#org46d49aa">2.2.3. Compute</a></li>
|
||||
<li><a href="#org2716f98">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd6e13f">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org0396333">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org52e795c">2.3.1. Get</a></li>
|
||||
<li><a href="#orga6e6236">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8bb9c38">2.3.3. Compute</a></li>
|
||||
<li><a href="#org40cc0e4">2.3.4. HPC version</a></li>
|
||||
<li><a href="#orgb86e25b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc899c47">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7944cb1">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgdd133e6">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcdb58b">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org0bd29bd">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4a2465">2.4.1. Compute</a></li>
|
||||
<li><a href="#org6117ff3">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orgaf878c9">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgac7e9c1">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82c16f0">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org0e0787b">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7ff739">2.5.1. Compute</a></li>
|
||||
<li><a href="#orga36c4bc">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org6fac63f">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgd72570e">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org974c251">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org05ca713">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org6ed976e">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org3fce21e">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b59c28">2.7. Test</a></li>
|
||||
<li><a href="#org3e08cb2">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa455aa" class="outline-2">
|
||||
<h2 id="orgfa455aa"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org36e359b" class="outline-2">
|
||||
<h2 id="org36e359b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f082f2" class="outline-3">
|
||||
<h3 id="org2f082f2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org25b0d15" class="outline-3">
|
||||
<h3 id="org25b0d15"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fe1978" class="outline-3">
|
||||
<h3 id="org5fe1978"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7eb8625" class="outline-3">
|
||||
<h3 id="org7eb8625"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf9cf7f" class="outline-3">
|
||||
<h3 id="orgaf9cf7f"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org662f25f" class="outline-3">
|
||||
<h3 id="org662f25f"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ab2323" class="outline-3">
|
||||
<h3 id="org8ab2323"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org5dfcb78" class="outline-3">
|
||||
<h3 id="org5dfcb78"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9bcd8a" class="outline-4">
|
||||
<h4 id="orgd9bcd8a"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org5394ee5" class="outline-4">
|
||||
<h4 id="org5394ee5"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15365f2" class="outline-3">
|
||||
<h3 id="org15365f2"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgdbb393b" class="outline-3">
|
||||
<h3 id="orgdbb393b"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6430b2a" class="outline-4">
|
||||
<h4 id="org6430b2a"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6dea52f" class="outline-4">
|
||||
<h4 id="org6dea52f"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5404d6" class="outline-2">
|
||||
<h2 id="orgd5404d6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0f2ecba" class="outline-2">
|
||||
<h2 id="org0f2ecba"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org770659f" class="outline-3">
|
||||
<h3 id="org770659f"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org262a4c1" class="outline-3">
|
||||
<h3 id="org262a4c1"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1151015" class="outline-3">
|
||||
<h3 id="org1151015"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org6ac494e" class="outline-3">
|
||||
<h3 id="org6ac494e"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaf52fe7" class="outline-4">
|
||||
<h4 id="orgaf52fe7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org698367a" class="outline-4">
|
||||
<h4 id="org698367a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbd2876" class="outline-4">
|
||||
<h4 id="orgcbd2876"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org13bbb00" class="outline-4">
|
||||
<h4 id="org13bbb00"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92cb324" class="outline-4">
|
||||
<h4 id="org92cb324"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org46d49aa" class="outline-4">
|
||||
<h4 id="org46d49aa"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org17c57fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org64ec947" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0294439" class="outline-4">
|
||||
<h4 id="org0294439"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org2716f98" class="outline-4">
|
||||
<h4 id="org2716f98"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd6e13f" class="outline-3">
|
||||
<h3 id="orgdd6e13f"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org0396333" class="outline-3">
|
||||
<h3 id="org0396333"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org52e795c" class="outline-4">
|
||||
<h4 id="org52e795c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb86e25b" class="outline-4">
|
||||
<h4 id="orgb86e25b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6e6236" class="outline-4">
|
||||
<h4 id="orga6e6236"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc899c47" class="outline-4">
|
||||
<h4 id="orgc899c47"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bb9c38" class="outline-4">
|
||||
<h4 id="org8bb9c38"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org7944cb1" class="outline-4">
|
||||
<h4 id="org7944cb1"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orga31177e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48adf35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40cc0e4" class="outline-4">
|
||||
<h4 id="org40cc0e4"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgdd133e6" class="outline-4">
|
||||
<h4 id="orgdd133e6"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcdb58b" class="outline-3">
|
||||
<h3 id="orgfcdb58b"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org0bd29bd" class="outline-3">
|
||||
<h3 id="org0bd29bd"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf4a2465" class="outline-4">
|
||||
<h4 id="orgf4a2465"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orgaf878c9" class="outline-4">
|
||||
<h4 id="orgaf878c9"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgb212716" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5fe2bad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6117ff3" class="outline-4">
|
||||
<h4 id="org6117ff3"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgac7e9c1" class="outline-4">
|
||||
<h4 id="orgac7e9c1"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82c16f0" class="outline-3">
|
||||
<h3 id="org82c16f0"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org0e0787b" class="outline-3">
|
||||
<h3 id="org0e0787b"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-orgf7ff739" class="outline-4">
|
||||
<h4 id="orgf7ff739"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org6fac63f" class="outline-4">
|
||||
<h4 id="org6fac63f"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgfe44b09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4089ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga36c4bc" class="outline-4">
|
||||
<h4 id="orga36c4bc"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgd72570e" class="outline-4">
|
||||
<h4 id="orgd72570e"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org974c251" class="outline-3">
|
||||
<h3 id="org974c251"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org05ca713" class="outline-3">
|
||||
<h3 id="org05ca713"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ed976e" class="outline-4">
|
||||
<h4 id="org6ed976e"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org3fce21e" class="outline-4">
|
||||
<h4 id="org3fce21e"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b59c28" class="outline-3">
|
||||
<h3 id="org9b59c28"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org3e08cb2" class="outline-3">
|
||||
<h3 id="org3e08cb2"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org51227da">1. Context</a>
|
||||
<li><a href="#orge3bb6a8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc12c036">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd0dbe5b">1.2. Access functions</a></li>
|
||||
<li><a href="#orga5d7320">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf89c7bb">1.4. Test</a></li>
|
||||
<li><a href="#org148b19c">1.1. Data structure</a></li>
|
||||
<li><a href="#orga6332df">1.2. Access functions</a></li>
|
||||
<li><a href="#org3ec4c14">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org80877c4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ddc82e">2. Computation</a>
|
||||
<li><a href="#orgf9b0e7e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9e5828e">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org1449334">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9fc9322">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb051e8b">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdeb80a0">2.1.3. Test</a></li>
|
||||
<li><a href="#org1c0535d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf5a642f">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcebd39b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdec3a6d">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orga2d255a">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6a97607">2.2.1. Get</a></li>
|
||||
<li><a href="#orge360331">2.2.2. Compute</a></li>
|
||||
<li><a href="#org012a6c8">2.2.3. Test</a></li>
|
||||
<li><a href="#org3f38d7b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgda3594d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4921115">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51227da" class="outline-2">
|
||||
<h2 id="org51227da"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge3bb6a8" class="outline-2">
|
||||
<h2 id="orge3bb6a8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc12c036" class="outline-3">
|
||||
<h3 id="orgc12c036"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org148b19c" class="outline-3">
|
||||
<h3 id="org148b19c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0dbe5b" class="outline-3">
|
||||
<h3 id="orgd0dbe5b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga6332df" class="outline-3">
|
||||
<h3 id="orga6332df"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5d7320" class="outline-3">
|
||||
<h3 id="orga5d7320"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3ec4c14" class="outline-3">
|
||||
<h3 id="org3ec4c14"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf89c7bb" class="outline-3">
|
||||
<h3 id="orgf89c7bb"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org80877c4" class="outline-3">
|
||||
<h3 id="org80877c4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ddc82e" class="outline-2">
|
||||
<h2 id="org0ddc82e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf9b0e7e" class="outline-2">
|
||||
<h2 id="orgf9b0e7e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5828e" class="outline-3">
|
||||
<h3 id="org9e5828e"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org1449334" class="outline-3">
|
||||
<h3 id="org1449334"><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-org9fc9322" class="outline-4">
|
||||
<h4 id="org9fc9322"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1c0535d" class="outline-4">
|
||||
<h4 id="org1c0535d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb051e8b" class="outline-4">
|
||||
<h4 id="orgb051e8b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf5a642f" class="outline-4">
|
||||
<h4 id="orgf5a642f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7326603" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2c27a6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdeb80a0" class="outline-4">
|
||||
<h4 id="orgdeb80a0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgcebd39b" class="outline-4">
|
||||
<h4 id="orgcebd39b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdec3a6d" class="outline-3">
|
||||
<h3 id="orgdec3a6d"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orga2d255a" class="outline-3">
|
||||
<h3 id="orga2d255a"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a97607" class="outline-4">
|
||||
<h4 id="org6a97607"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3f38d7b" class="outline-4">
|
||||
<h4 id="org3f38d7b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge360331" class="outline-4">
|
||||
<h4 id="orge360331"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgda3594d" class="outline-4">
|
||||
<h4 id="orgda3594d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org362685d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org660da5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org012a6c8" class="outline-4">
|
||||
<h4 id="org012a6c8"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4921115" class="outline-4">
|
||||
<h4 id="org4921115"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgee2b7f1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org9eda7c8">2. Precision</a></li>
|
||||
<li><a href="#orgac10957">3. Range</a></li>
|
||||
<li><a href="#org3c2e27c">4. Helper functions</a></li>
|
||||
<li><a href="#org3258a4b">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb9b8c6b">2. Precision</a></li>
|
||||
<li><a href="#orgd9c3749">3. Range</a></li>
|
||||
<li><a href="#org12ef91d">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee2b7f1" class="outline-2">
|
||||
<h2 id="orgee2b7f1"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org3258a4b" class="outline-2">
|
||||
<h2 id="org3258a4b"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgc506202" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgacf0d9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eda7c8" class="outline-2">
|
||||
<h2 id="org9eda7c8"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgb9b8c6b" class="outline-2">
|
||||
<h2 id="orgb9b8c6b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac10957" class="outline-2">
|
||||
<h2 id="orgac10957"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgd9c3749" class="outline-2">
|
||||
<h2 id="orgd9c3749"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3c2e27c" class="outline-2">
|
||||
<h2 id="org3c2e27c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org12ef91d" class="outline-2">
|
||||
<h2 id="org12ef91d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org863d864">1. Context</a>
|
||||
<li><a href="#orgd384d4a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org735b639">1.1. Data structure</a></li>
|
||||
<li><a href="#org7ebcf10">1.2. Access functions</a>
|
||||
<li><a href="#org537e89c">1.1. Data structure</a></li>
|
||||
<li><a href="#org3f5ae56">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd282dc1">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org88b122d">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org381d70b">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org99c2168">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga18f314">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0e0863b">1.4. Test</a></li>
|
||||
<li><a href="#org5b90dca">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga76967b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org863d864" class="outline-2">
|
||||
<h2 id="org863d864"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd384d4a" class="outline-2">
|
||||
<h2 id="orgd384d4a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org735b639" class="outline-3">
|
||||
<h3 id="org735b639"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org537e89c" class="outline-3">
|
||||
<h3 id="org537e89c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ebcf10" class="outline-3">
|
||||
<h3 id="org7ebcf10"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3f5ae56" class="outline-3">
|
||||
<h3 id="org3f5ae56"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd282dc1" class="outline-4">
|
||||
<h4 id="orgd282dc1"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org381d70b" class="outline-4">
|
||||
<h4 id="org381d70b"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88b122d" class="outline-4">
|
||||
<h4 id="org88b122d"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org99c2168" class="outline-4">
|
||||
<h4 id="org99c2168"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga18f314" class="outline-3">
|
||||
<h3 id="orga18f314"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5b90dca" class="outline-3">
|
||||
<h3 id="org5b90dca"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0e0863b" class="outline-3">
|
||||
<h3 id="org0e0863b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga76967b" class="outline-3">
|
||||
<h3 id="orga76967b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,76 +346,76 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3b17293">1. Headers</a></li>
|
||||
<li><a href="#org0664e80">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org0dbdd11">1. Headers</a></li>
|
||||
<li><a href="#org3cbe86b">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orge1f7a87">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgc132d9f">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf76f40a">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org0406dc0">2.1.2. API</a></li>
|
||||
<li><a href="#org1a27f64">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org49ea957">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8ee00fb">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org85378b9">2.1.2. API</a></li>
|
||||
<li><a href="#org451973c">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org1a65444">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5ac1fb">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org56b8c4c">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50411d3">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org02d3bfe">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgcbc896d">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1fdb5ae">2.1.8. Performance</a></li>
|
||||
<li><a href="#org3034838">2.1.9. Tests</a></li>
|
||||
<li><a href="#org269c473">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org50981a0">2.1.6. C sources</a></li>
|
||||
<li><a href="#org398975a">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgab0c6cb">2.1.8. Performance</a></li>
|
||||
<li><a href="#org3deacb6">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4890212">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org60a1a85">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org703a0c5">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orge51fd05">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1914c97">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgeda0cc9">3.1.2. API</a></li>
|
||||
<li><a href="#org8bfa980">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orge1fc84c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgad781ee">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org91435c5">3.1.2. API</a></li>
|
||||
<li><a href="#org6785a39">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org4443472">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd49f4f9">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org3d0b9fc">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb33ed1e">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org373dc41">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgb04c572">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga0931d1">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgb279a9d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8ae211f">3.1.6. C sources</a></li>
|
||||
<li><a href="#org66e1ea8">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org12a5e28">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0edb75c">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org8dfda94">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org384a669">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org5f5dd8b">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org911377c">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orga3bfcfb">4.1.2. API</a></li>
|
||||
<li><a href="#org318a456">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org7db4cae">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org1eeb24f">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org7eefecf">4.1.2. API</a></li>
|
||||
<li><a href="#org8917139">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org2606d1d">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd89f805">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgd942a85">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb637cf">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdab9d9e">4.1.6. C source</a></li>
|
||||
<li><a href="#org512be3e">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org920f5b9">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org01c26db">4.1.9. Test</a></li>
|
||||
<li><a href="#org1e80bc1">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgaa41603">4.1.6. C source</a></li>
|
||||
<li><a href="#orgc92d5d5">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org61fdb5d">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org9dcf302">4.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org614c5f0">5. End of files</a></li>
|
||||
<li><a href="#orga5ee2cb">5. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b17293" class="outline-2">
|
||||
<h2 id="org3b17293"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org0dbdd11" class="outline-2">
|
||||
<h2 id="org0dbdd11"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -437,17 +437,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0664e80" class="outline-2">
|
||||
<h2 id="org0664e80"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org3cbe86b" class="outline-2">
|
||||
<h2 id="org3cbe86b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge1f7a87" class="outline-3">
|
||||
<h3 id="orge1f7a87"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgc132d9f" class="outline-3">
|
||||
<h3 id="orgc132d9f"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf76f40a" class="outline-4">
|
||||
<h4 id="orgf76f40a"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8ee00fb" class="outline-4">
|
||||
<h4 id="org8ee00fb"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -497,10 +497,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0406dc0" class="outline-4">
|
||||
<h4 id="org0406dc0"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org85378b9" class="outline-4">
|
||||
<h4 id="org85378b9"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org580447f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9896522" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -588,8 +588,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a27f64" class="outline-4">
|
||||
<h4 id="org1a27f64"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org451973c" class="outline-4">
|
||||
<h4 id="org451973c"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49ea957" class="outline-4">
|
||||
<h4 id="org49ea957"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1a65444" class="outline-4">
|
||||
<h4 id="org1a65444"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -700,8 +700,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5ac1fb" class="outline-5">
|
||||
<h5 id="orgc5ac1fb"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org56b8c4c" class="outline-5">
|
||||
<h5 id="org56b8c4c"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -713,8 +713,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50411d3" class="outline-4">
|
||||
<h4 id="org50411d3"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org269c473" class="outline-4">
|
||||
<h4 id="org269c473"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -760,8 +760,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02d3bfe" class="outline-4">
|
||||
<h4 id="org02d3bfe"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org50981a0" class="outline-4">
|
||||
<h4 id="org50981a0"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -879,7 +879,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org8712b5f"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="org25bbd0c"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -955,7 +955,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgfdf900e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgacb9030"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1039,7 +1039,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orga5c494f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org203f1b9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2679,14 +2679,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbc896d" class="outline-4">
|
||||
<h4 id="orgcbc896d"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org398975a" class="outline-4">
|
||||
<h4 id="org398975a"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fdb5ae" class="outline-4">
|
||||
<h4 id="org1fdb5ae"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgab0c6cb" class="outline-4">
|
||||
<h4 id="orgab0c6cb"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2695,8 +2695,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3034838" class="outline-4">
|
||||
<h4 id="org3034838"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org3deacb6" class="outline-4">
|
||||
<h4 id="org3deacb6"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2764,17 +2764,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4890212" class="outline-2">
|
||||
<h2 id="org4890212"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org60a1a85" class="outline-2">
|
||||
<h2 id="org60a1a85"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org703a0c5" class="outline-3">
|
||||
<h3 id="org703a0c5"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orge51fd05" class="outline-3">
|
||||
<h3 id="orge51fd05"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1914c97" class="outline-4">
|
||||
<h4 id="org1914c97"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgad781ee" class="outline-4">
|
||||
<h4 id="orgad781ee"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2802,10 +2802,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeda0cc9" class="outline-4">
|
||||
<h4 id="orgeda0cc9"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org91435c5" class="outline-4">
|
||||
<h4 id="org91435c5"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgdcc25d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b29620" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2914,8 +2914,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bfa980" class="outline-4">
|
||||
<h4 id="org8bfa980"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org6785a39" class="outline-4">
|
||||
<h4 id="org6785a39"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2932,8 +2932,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1fc84c" class="outline-4">
|
||||
<h4 id="orge1fc84c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org4443472" class="outline-4">
|
||||
<h4 id="org4443472"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3054,8 +3054,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd49f4f9" class="outline-5">
|
||||
<h5 id="orgd49f4f9"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org3d0b9fc" class="outline-5">
|
||||
<h5 id="org3d0b9fc"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3068,8 +3068,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb33ed1e" class="outline-4">
|
||||
<h4 id="orgb33ed1e"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb279a9d" class="outline-4">
|
||||
<h4 id="orgb279a9d"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3124,8 +3124,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org373dc41" class="outline-4">
|
||||
<h4 id="org373dc41"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org8ae211f" class="outline-4">
|
||||
<h4 id="org8ae211f"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3214,7 +3214,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org32a2bc0"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="org6fdc1c7"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3298,7 +3298,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgd653f30"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org61043c8"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3390,7 +3390,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org51a8ada"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org658b87e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb04c572" class="outline-4">
|
||||
<h4 id="orgb04c572"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org66e1ea8" class="outline-4">
|
||||
<h4 id="org66e1ea8"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0931d1" class="outline-4">
|
||||
<h4 id="orga0931d1"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org12a5e28" class="outline-4">
|
||||
<h4 id="org12a5e28"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0edb75c" class="outline-2">
|
||||
<h2 id="org0edb75c"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org8dfda94" class="outline-2">
|
||||
<h2 id="org8dfda94"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org384a669" class="outline-3">
|
||||
<h3 id="org384a669"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org5f5dd8b" class="outline-3">
|
||||
<h3 id="org5f5dd8b"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org911377c" class="outline-4">
|
||||
<h4 id="org911377c"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org1eeb24f" class="outline-4">
|
||||
<h4 id="org1eeb24f"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3bfcfb" class="outline-4">
|
||||
<h4 id="orga3bfcfb"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org7eefecf" class="outline-4">
|
||||
<h4 id="org7eefecf"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org5dcb31b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4e725b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5523,8 +5523,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org318a456" class="outline-4">
|
||||
<h4 id="org318a456"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org8917139" class="outline-4">
|
||||
<h4 id="org8917139"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -5539,8 +5539,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7db4cae" class="outline-4">
|
||||
<h4 id="org7db4cae"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2606d1d" class="outline-4">
|
||||
<h4 id="org2606d1d"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5623,8 +5623,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd89f805" class="outline-5">
|
||||
<h5 id="orgd89f805"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd942a85" class="outline-5">
|
||||
<h5 id="orgd942a85"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -5637,8 +5637,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb637cf" class="outline-4">
|
||||
<h4 id="orgdb637cf"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org1e80bc1" class="outline-4">
|
||||
<h4 id="org1e80bc1"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -5684,11 +5684,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdab9d9e" class="outline-4">
|
||||
<h4 id="orgdab9d9e"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgaa41603" class="outline-4">
|
||||
<h4 id="orgaa41603"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org097b148"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org75cd527"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -6096,14 +6096,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org512be3e" class="outline-4">
|
||||
<h4 id="org512be3e"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc92d5d5" class="outline-4">
|
||||
<h4 id="orgc92d5d5"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org920f5b9" class="outline-4">
|
||||
<h4 id="org920f5b9"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org61fdb5d" class="outline-4">
|
||||
<h4 id="org61fdb5d"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -6111,8 +6111,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01c26db" class="outline-4">
|
||||
<h4 id="org01c26db"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div id="outline-container-org9dcf302" class="outline-4">
|
||||
<h4 id="org9dcf302"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -6150,8 +6150,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org614c5f0" class="outline-2">
|
||||
<h2 id="org614c5f0"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div id="outline-container-orga5ee2cb" class="outline-2">
|
||||
<h2 id="orga5ee2cb"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -6165,7 +6165,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc8ebbec">1. CHBrClF</a>
|
||||
<li><a href="#org6ac1fd9">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org1a40b33">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4963635">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org2dc9069">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org7bf9170">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgade2915">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org883daca">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org2a66108">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org8a54541">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c861c0">2. N2</a>
|
||||
<li><a href="#org748f435">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org8bf31f6">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7671b8a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgfc13f81">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org3f28c59">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga1fa200">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org76764cd">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8ebbec" class="outline-2">
|
||||
<h2 id="orgc8ebbec"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org6ac1fd9" class="outline-2">
|
||||
<h2 id="org6ac1fd9"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1a40b33" class="outline-3">
|
||||
<h3 id="org1a40b33"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgade2915" class="outline-3">
|
||||
<h3 id="orgade2915"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4963635" class="outline-3">
|
||||
<h3 id="org4963635"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org883daca" class="outline-3">
|
||||
<h3 id="org883daca"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dc9069" class="outline-3">
|
||||
<h3 id="org2dc9069"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org2a66108" class="outline-3">
|
||||
<h3 id="org2a66108"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bf9170" class="outline-3">
|
||||
<h3 id="org7bf9170"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org8a54541" class="outline-3">
|
||||
<h3 id="org8a54541"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c861c0" class="outline-2">
|
||||
<h2 id="org8c861c0"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org748f435" class="outline-2">
|
||||
<h2 id="org748f435"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bf31f6" class="outline-3">
|
||||
<h3 id="org8bf31f6"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org3f28c59" class="outline-3">
|
||||
<h3 id="org3f28c59"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7671b8a" class="outline-3">
|
||||
<h3 id="org7671b8a"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orga1fa200" class="outline-3">
|
||||
<h3 id="orga1fa200"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc13f81" class="outline-3">
|
||||
<h3 id="orgfc13f81"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org76764cd" class="outline-3">
|
||||
<h3 id="org76764cd"><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
|
||||
@ -60504,8 +60504,8 @@ Ramon Panades Baruetta.
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_dim_c_vec</span> ((<span style="color: #228b22;">int64_t</span>) 23)
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n2_type_nucl_vector</span>[n2_nucl_num] = {
|
||||
1,
|
||||
1};
|
||||
0,
|
||||
0};
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_a_vector</span>[n2_aord_num + 1][n2_type_nucl_num] = {
|
||||
{ 0. },
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org85335a9">1. Local functions</a>
|
||||
<li><a href="#org6625359">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5e27b4">1.1. Open file</a></li>
|
||||
<li><a href="#org465dd0b">1.2. Electron</a></li>
|
||||
<li><a href="#org24c8e4e">1.3. Nucleus</a>
|
||||
<li><a href="#org242454e">1.1. Open file</a></li>
|
||||
<li><a href="#org558a7a8">1.2. Electron</a></li>
|
||||
<li><a href="#orgfe13f68">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orga4c00cd">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org9221789">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org1657432">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgc7c923c">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org8ae4118">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org3b3d094">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8be9aa2">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgfc03ef2">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org833c23c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf77921f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb3687df">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org21eeb5f">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgc8ff137">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org1e12823">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8ac5664">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgda1bf45">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org7e85186">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org7533ecb">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org460fc3b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb9b52aa">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org1e6c97c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org7e18ba7">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgd37bf03">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9f8531e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org0059afd">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org1fcb6e1">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3fd74d6">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org54696b5">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8daa4f7">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org01e7e67">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgcabc68d">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org24b77f2">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge206c9b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orge8f36a5">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org517df4f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org8d299e5">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f0a24a">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga7ab27b">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org9016b5d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge5185c5">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgcee03eb">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf86e017">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge04329e">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org18cc82d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebf6cc2">2. Read everything</a></li>
|
||||
<li><a href="#org9239206">3. Test</a>
|
||||
<li><a href="#org8a0f5ce">2. Read everything</a></li>
|
||||
<li><a href="#org4eb1001">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org3ddbc9e">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orge4211f5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4672ea2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org5a3043a">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgdde5f7f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org52a7835">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org91a8dbb">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgc18c42d">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85335a9" class="outline-2">
|
||||
<h2 id="org85335a9"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org6625359" class="outline-2">
|
||||
<h2 id="org6625359"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5e27b4" class="outline-3">
|
||||
<h3 id="orgd5e27b4"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org242454e" class="outline-3">
|
||||
<h3 id="org242454e"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org465dd0b" class="outline-3">
|
||||
<h3 id="org465dd0b"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org558a7a8" class="outline-3">
|
||||
<h3 id="org558a7a8"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24c8e4e" class="outline-3">
|
||||
<h3 id="org24c8e4e"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgfe13f68" class="outline-3">
|
||||
<h3 id="orgfe13f68"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4c00cd" class="outline-4">
|
||||
<h4 id="orga4c00cd"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgc7c923c" class="outline-4">
|
||||
<h4 id="orgc7c923c"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9221789" class="outline-4">
|
||||
<h4 id="org9221789"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org8ae4118" class="outline-4">
|
||||
<h4 id="org8ae4118"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1657432" class="outline-4">
|
||||
<h4 id="org1657432"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org3b3d094" class="outline-4">
|
||||
<h4 id="org3b3d094"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8be9aa2" class="outline-3">
|
||||
<h3 id="org8be9aa2"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgfc03ef2" class="outline-3">
|
||||
<h3 id="orgfc03ef2"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org833c23c" class="outline-4">
|
||||
<h4 id="org833c23c"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgd37bf03" class="outline-4">
|
||||
<h4 id="orgd37bf03"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf77921f" class="outline-4">
|
||||
<h4 id="orgf77921f"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org9f8531e" class="outline-4">
|
||||
<h4 id="org9f8531e"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3687df" class="outline-4">
|
||||
<h4 id="orgb3687df"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org0059afd" class="outline-4">
|
||||
<h4 id="org0059afd"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21eeb5f" class="outline-4">
|
||||
<h4 id="org21eeb5f"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org1fcb6e1" class="outline-4">
|
||||
<h4 id="org1fcb6e1"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8ff137" class="outline-4">
|
||||
<h4 id="orgc8ff137"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org3fd74d6" class="outline-4">
|
||||
<h4 id="org3fd74d6"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e12823" class="outline-4">
|
||||
<h4 id="org1e12823"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org54696b5" class="outline-4">
|
||||
<h4 id="org54696b5"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ac5664" class="outline-4">
|
||||
<h4 id="org8ac5664"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org8daa4f7" class="outline-4">
|
||||
<h4 id="org8daa4f7"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda1bf45" class="outline-4">
|
||||
<h4 id="orgda1bf45"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org01e7e67" class="outline-4">
|
||||
<h4 id="org01e7e67"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e85186" class="outline-4">
|
||||
<h4 id="org7e85186"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgcabc68d" class="outline-4">
|
||||
<h4 id="orgcabc68d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7533ecb" class="outline-4">
|
||||
<h4 id="org7533ecb"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org24b77f2" class="outline-4">
|
||||
<h4 id="org24b77f2"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org460fc3b" class="outline-4">
|
||||
<h4 id="org460fc3b"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orge206c9b" class="outline-4">
|
||||
<h4 id="orge206c9b"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9b52aa" class="outline-4">
|
||||
<h4 id="orgb9b52aa"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orge8f36a5" class="outline-4">
|
||||
<h4 id="orge8f36a5"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e6c97c" class="outline-4">
|
||||
<h4 id="org1e6c97c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org517df4f" class="outline-4">
|
||||
<h4 id="org517df4f"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e18ba7" class="outline-4">
|
||||
<h4 id="org7e18ba7"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org8d299e5" class="outline-4">
|
||||
<h4 id="org8d299e5"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4f0a24a" class="outline-3">
|
||||
<h3 id="org4f0a24a"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga7ab27b" class="outline-3">
|
||||
<h3 id="orga7ab27b"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9016b5d" class="outline-4">
|
||||
<h4 id="org9016b5d"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgcee03eb" class="outline-4">
|
||||
<h4 id="orgcee03eb"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5185c5" class="outline-4">
|
||||
<h4 id="orge5185c5"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgf86e017" class="outline-4">
|
||||
<h4 id="orgf86e017"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge04329e" class="outline-3">
|
||||
<h3 id="orge04329e"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org18cc82d" class="outline-3">
|
||||
<h3 id="org18cc82d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgebf6cc2" class="outline-2">
|
||||
<h2 id="orgebf6cc2"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org8a0f5ce" class="outline-2">
|
||||
<h2 id="org8a0f5ce"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9239206" class="outline-2">
|
||||
<h2 id="org9239206"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org4eb1001" class="outline-2">
|
||||
<h2 id="org4eb1001"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ddbc9e" class="outline-4">
|
||||
<h4 id="org3ddbc9e"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgdde5f7f" class="outline-4">
|
||||
<h4 id="orgdde5f7f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4211f5" class="outline-4">
|
||||
<h4 id="orge4211f5"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org52a7835" class="outline-4">
|
||||
<h4 id="org52a7835"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4672ea2" class="outline-4">
|
||||
<h4 id="org4672ea2"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org91a8dbb" class="outline-4">
|
||||
<h4 id="org91a8dbb"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a3043a" class="outline-4">
|
||||
<h4 id="org5a3043a"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgc18c42d" class="outline-4">
|
||||
<h4 id="orgc18c42d"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-05-19 Fri 17:03 -->
|
||||
<!-- 2023-05-24 Wed 23:14 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org549763c">1. Verificarlo probes</a>
|
||||
<li><a href="#org365db28">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orga2af519">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc2afc2c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org2a6c52f">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgbe854ef">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orge78f358">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd33d30a">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9105ca0">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org5914a5e">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org08f9652">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org66f69c9">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="#orge2627a6">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgd53ebbb">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org549763c" class="outline-2">
|
||||
<h2 id="org549763c"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org365db28" class="outline-2">
|
||||
<h2 id="org365db28"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga2af519" class="outline-3">
|
||||
<h3 id="orga2af519"><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-orgd33d30a" class="outline-3">
|
||||
<h3 id="orgd33d30a"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2afc2c" class="outline-3">
|
||||
<h3 id="orgc2afc2c"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org9105ca0" class="outline-3">
|
||||
<h3 id="org9105ca0"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a6c52f" class="outline-3">
|
||||
<h3 id="org2a6c52f"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org5914a5e" class="outline-3">
|
||||
<h3 id="org5914a5e"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe854ef" class="outline-3">
|
||||
<h3 id="orgbe854ef"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org08f9652" class="outline-3">
|
||||
<h3 id="org08f9652"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge78f358" class="outline-3">
|
||||
<h3 id="orge78f358"><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-org66f69c9" class="outline-3">
|
||||
<h3 id="org66f69c9"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2627a6" class="outline-2">
|
||||
<h2 id="orge2627a6"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgd53ebbb" class="outline-2">
|
||||
<h2 id="orgd53ebbb"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-05-19 Fri 17:03</p>
|
||||
<p class="date">Created: 2023-05-24 Wed 23:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user