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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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<!-- 2021-12-14 Tue 09:44 -->
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<!-- 2022-01-06 Thu 01:30 -->
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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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@ -324,7 +324,6 @@ for the JavaScript code in this tag.
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<li><a href="./qmckl_memory.html">Memory management</a></li>
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<li><a href="./qmckl_mo.html">Molecular Orbitals</a></li>
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<li><a href="./qmckl_numprec.html">Numerical precision</a></li>
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<li><a href="./qmckl_distance.html">Inter-particle distances</a></li>
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<li><a href="./qmckl_nucleus.html">Nucleus</a></li>
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<li><a href="./qmckl_sherman_morrison_woodbury.html">Sherman-Morrison-Woodbury</a></li>
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<li><a href="./qmckl_utils.html">Utility functions</a></li>
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@ -362,7 +361,7 @@ and bug reports should be submitted at
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</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: 2021-12-14 Tue 09:44</p>
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<p class="date">Created: 2022-01-06 Thu 01:30</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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||||
102
qmckl.html
102
qmckl.html
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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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<!-- 2021-12-14 Tue 09:44 -->
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<!-- 2022-01-06 Thu 01:30 -->
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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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@ -333,30 +333,30 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#orgab74a83">1. Using QMCkl</a></li>
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<li><a href="#org5412c18">2. Developing in QMCkl</a>
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<li><a href="#org70eb4b7">1. Using QMCkl</a></li>
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||||
<li><a href="#org2e758ff">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#org0eb11fd">2.1. Literate programming</a></li>
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<li><a href="#org12ac7a7">2.2. Source code editing</a></li>
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<li><a href="#orgdbf37cb">2.3. Choice of the programming language</a></li>
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<li><a href="#orgdcb129a">2.4. Coding rules</a></li>
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<li><a href="#orgffea1ec">2.5. Design of the library</a></li>
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<li><a href="#org91b48e6">2.6. Naming conventions</a></li>
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<li><a href="#orgce408b3">2.7. Application programming interface</a></li>
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<li><a href="#org431972d">2.8. Global state</a></li>
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<li><a href="#org0380d6e">2.9. Headers</a></li>
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<li><a href="#orgdebde9a">2.10. Low-level functions</a></li>
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<li><a href="#org0637504">2.11. High-level functions</a></li>
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<li><a href="#org176357d">2.12. Numerical precision</a></li>
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||||
<li><a href="#orgc5bcc62">2.13. Algorithms</a></li>
|
||||
<li><a href="#org6481df2">2.1. Literate programming</a></li>
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||||
<li><a href="#orgdc0a908">2.2. Source code editing</a></li>
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<li><a href="#org6f1d777">2.3. Choice of the programming language</a></li>
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||||
<li><a href="#org1648c06">2.4. Coding rules</a></li>
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||||
<li><a href="#org17cc0e6">2.5. Design of the library</a></li>
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||||
<li><a href="#orge9d550d">2.6. Naming conventions</a></li>
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<li><a href="#org897a7fb">2.7. Application programming interface</a></li>
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<li><a href="#org0dd9899">2.8. Global state</a></li>
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||||
<li><a href="#org7c673cd">2.9. Headers</a></li>
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<li><a href="#orgd953ad5">2.10. Low-level functions</a></li>
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<li><a href="#org7d90cca">2.11. High-level functions</a></li>
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||||
<li><a href="#orgb23efd3">2.12. Numerical precision</a></li>
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<li><a href="#org552c2c5">2.13. 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-orgab74a83" class="outline-2">
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<h2 id="orgab74a83"><span class="section-number-2">1</span> Using QMCkl</h2>
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||||
<div id="outline-container-org70eb4b7" class="outline-2">
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<h2 id="org70eb4b7"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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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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@ -385,12 +385,12 @@ 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-org5412c18" class="outline-2">
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<h2 id="org5412c18"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org2e758ff" class="outline-2">
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<h2 id="org2e758ff"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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</div>
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<div id="outline-container-org0eb11fd" class="outline-3">
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<h3 id="org0eb11fd"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org6481df2" class="outline-3">
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<h3 id="org6481df2"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-2-1">
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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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@ -435,8 +435,8 @@ interactively, in the same spirit as Jupyter notebooks.
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</div>
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</div>
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<div id="outline-container-org12ac7a7" class="outline-3">
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<h3 id="org12ac7a7"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orgdc0a908" class="outline-3">
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<h3 id="orgdc0a908"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-2-2">
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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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@ -467,8 +467,8 @@ org-mode.
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</div>
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</div>
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<div id="outline-container-orgdbf37cb" class="outline-3">
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<h3 id="orgdbf37cb"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org6f1d777" class="outline-3">
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<h3 id="org6f1d777"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-2-3">
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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 scripts in
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@ -516,8 +516,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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</div>
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<div id="outline-container-orgdcb129a" class="outline-3">
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<h3 id="orgdcb129a"><span class="section-number-3">2.4</span> Coding rules</h3>
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||||
<div id="outline-container-org1648c06" class="outline-3">
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||||
<h3 id="org1648c06"><span class="section-number-3">2.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-2-4">
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<p>
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The authors should follow the recommendations of the C99
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@ -535,8 +535,8 @@ Compliance can be checked with <code>cppcheck</code> as:
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</div>
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</div>
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<div id="outline-container-orgffea1ec" class="outline-3">
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<h3 id="orgffea1ec"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org17cc0e6" class="outline-3">
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||||
<h3 id="org17cc0e6"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div class="outline-text-3" id="text-2-5">
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<p>
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The proposed API should allow the library to: deal with memory transfers
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@ -547,8 +547,8 @@ 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-org91b48e6" class="outline-3">
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||||
<h3 id="org91b48e6"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-orge9d550d" class="outline-3">
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<h3 id="orge9d550d"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div class="outline-text-3" id="text-2-6">
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<p>
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -573,8 +573,8 @@ form is allowed.
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</div>
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</div>
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||||
<div id="outline-container-orgce408b3" class="outline-3">
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||||
<h3 id="orgce408b3"><span class="section-number-3">2.7</span> Application programming interface</h3>
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||||
<div id="outline-container-org897a7fb" class="outline-3">
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||||
<h3 id="org897a7fb"><span class="section-number-3">2.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-2-7">
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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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||||
@ -606,15 +606,15 @@ bindings in other languages in other repositories.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org431972d" class="outline-3">
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||||
<h3 id="org431972d"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org0dd9899" class="outline-3">
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||||
<h3 id="org0dd9899"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-2-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org68f8f9a">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org19de672">=context=</a> contains the global
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||||
state of the library, and is used as the first argument of many
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QMCkl functions.
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||||
</p>
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@ -628,8 +628,8 @@ 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-org0380d6e" class="outline-3">
|
||||
<h3 id="org0380d6e"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-org7c673cd" class="outline-3">
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||||
<h3 id="org7c673cd"><span class="section-number-3">2.9</span> Headers</h3>
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<div class="outline-text-3" id="text-2-9">
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||||
<p>
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||||
A single <code>qmckl.h</code> header to be distributed by the library
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@ -717,8 +717,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-orgdebde9a" class="outline-3">
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<h3 id="orgdebde9a"><span class="section-number-3">2.10</span> Low-level functions</h3>
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||||
<div id="outline-container-orgd953ad5" class="outline-3">
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||||
<h3 id="orgd953ad5"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div class="outline-text-3" id="text-2-10">
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<p>
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Low-level functions are very simple functions which are leaves of
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@ -727,14 +727,14 @@ the function call tree (they don't call any other QMCkl function).
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||||
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||||
<p>
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||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org68f8f9a"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org19de672"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
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if they need temporary memory it should be provided in input.
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</p>
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</div>
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||||
</div>
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<div id="outline-container-org0637504" class="outline-3">
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<h3 id="org0637504"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org7d90cca" class="outline-3">
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<h3 id="org7d90cca"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div class="outline-text-3" id="text-2-11">
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<p>
|
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High-level functions are at the top of the function call tree.
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@ -747,20 +747,20 @@ temporary storage, to simplify the use of accelerators.
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<p>
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The high-level functions should be pure, unless the introduction
|
||||
of non-purity is justified. All the side effects should be made in
|
||||
the <a href="#org68f8f9a"><code>context</code></a> variable.
|
||||
the <a href="#org19de672"><code>context</code></a> variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org176357d" class="outline-3">
|
||||
<h3 id="org176357d"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgb23efd3" class="outline-3">
|
||||
<h3 id="orgb23efd3"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
The number of bits of precision required for a function 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="#org68f8f9a"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org19de672"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
|
||||
@ -830,8 +830,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5bcc62" class="outline-3">
|
||||
<h3 id="orgc5bcc62"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org552c2c5" class="outline-3">
|
||||
<h3 id="org552c2c5"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
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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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<!-- 2021-12-14 Tue 09:44 -->
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<!-- 2022-01-06 Thu 01:30 -->
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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>Context</title>
|
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@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
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<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0e50615">1. Context handling</a>
|
||||
<li><a href="#org87af319">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org2c64599">1.1. Data structure</a></li>
|
||||
<li><a href="#org2c1cb69">1.2. Creation</a></li>
|
||||
<li><a href="#org5b55aec">1.3. Locking</a></li>
|
||||
<li><a href="#org26ce3a8">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org1850941">1.5. Destroy</a></li>
|
||||
<li><a href="#org7d5b5fe">1.1. Data structure</a></li>
|
||||
<li><a href="#org5841d5d">1.2. Creation</a></li>
|
||||
<li><a href="#orgac3fc43">1.3. Locking</a></li>
|
||||
<li><a href="#orgf0c5562">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org58c1b1d">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
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</div>
|
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|
||||
<div id="outline-container-org0e50615" class="outline-2">
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||||
<h2 id="org0e50615"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org87af319" class="outline-2">
|
||||
<h2 id="org87af319"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org8f454c0"><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="org932e3de"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c64599" class="outline-3">
|
||||
<h3 id="org2c64599"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7d5b5fe" class="outline-3">
|
||||
<h3 id="org7d5b5fe"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org2c1cb69">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org1850941">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org26ce3a8">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org5841d5d">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org58c1b1d">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgf0c5562">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c1cb69" class="outline-3">
|
||||
<h3 id="org2c1cb69"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org5841d5d" class="outline-3">
|
||||
<h3 id="org5841d5d"><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.
|
||||
@ -508,8 +508,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5b55aec" class="outline-3">
|
||||
<h3 id="org5b55aec"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgac3fc43" class="outline-3">
|
||||
<h3 id="orgac3fc43"><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
|
||||
@ -554,8 +554,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26ce3a8" class="outline-3">
|
||||
<h3 id="org26ce3a8"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgf0c5562" class="outline-3">
|
||||
<h3 id="orgf0c5562"><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
|
||||
@ -603,8 +603,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1850941" class="outline-3">
|
||||
<h3 id="org1850941"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org58c1b1d" class="outline-3">
|
||||
<h3 id="org58c1b1d"><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.
|
||||
@ -658,7 +658,7 @@ 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: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,33 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1331294">1. Context</a>
|
||||
<li><a href="#orgd7c3904">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0d81e35">1.1. Data structure</a></li>
|
||||
<li><a href="#orgccc8870">1.2. Access functions</a></li>
|
||||
<li><a href="#orga09fb73">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga038b05">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org7117913">1.5. Test</a></li>
|
||||
<li><a href="#orgd734c5e">1.1. Data structure</a></li>
|
||||
<li><a href="#org9d43a4d">1.2. Access functions</a></li>
|
||||
<li><a href="#org519b41c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3402e16">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org84346d2">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc578ede">2. Computation</a>
|
||||
<li><a href="#org4ee9d46">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge2c9645">2.1. Determinant matrix</a>
|
||||
<li><a href="#org9fe945d">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3c4776b">2.1.1. Get</a></li>
|
||||
<li><a href="#org5abc4df">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga4b4aec">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4ce58be">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orga3989c2">2.1.5. Test</a></li>
|
||||
<li><a href="#org5e9870c">2.1.1. Get</a></li>
|
||||
<li><a href="#orga13e234">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3aae634">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orga2547a7">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4581e35">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7ec98d">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org607c596">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org354d14c">2.2.1. Get</a></li>
|
||||
<li><a href="#org0016790">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgad58f25">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc942dfa">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgf853660">2.2.5. Test</a></li>
|
||||
<li><a href="#orgf8c0b42">2.2.1. Get</a></li>
|
||||
<li><a href="#orgced3278">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd2141ca">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb5e2d17">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -346,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1331294" class="outline-2">
|
||||
<h2 id="org1331294"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd7c3904" class="outline-2">
|
||||
<h2 id="orgd7c3904"><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:
|
||||
@ -529,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d81e35" class="outline-3">
|
||||
<h3 id="org0d81e35"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd734c5e" class="outline-3">
|
||||
<h3 id="orgd734c5e"><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> {
|
||||
@ -599,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccc8870" class="outline-3">
|
||||
<h3 id="orgccc8870"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9d43a4d" class="outline-3">
|
||||
<h3 id="org9d43a4d"><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
|
||||
@ -614,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga09fb73" class="outline-3">
|
||||
<h3 id="orga09fb73"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org519b41c" class="outline-3">
|
||||
<h3 id="org519b41c"><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
|
||||
@ -639,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga038b05" class="outline-3">
|
||||
<h3 id="orga038b05"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org3402e16" class="outline-3">
|
||||
<h3 id="org3402e16"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org7117913" class="outline-3">
|
||||
<h3 id="org7117913"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org84346d2" class="outline-3">
|
||||
<h3 id="org84346d2"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc578ede" class="outline-2">
|
||||
<h2 id="orgc578ede"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4ee9d46" class="outline-2">
|
||||
<h2 id="org4ee9d46"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge2c9645" class="outline-3">
|
||||
<h3 id="orge2c9645"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org9fe945d" class="outline-3">
|
||||
<h3 id="org9fe945d"><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-org3c4776b" class="outline-4">
|
||||
<h4 id="org3c4776b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5e9870c" class="outline-4">
|
||||
<h4 id="org5e9870c"><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>);
|
||||
@ -666,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5abc4df" class="outline-4">
|
||||
<h4 id="org5abc4df"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga13e234" class="outline-4">
|
||||
<h4 id="orga13e234"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4b4aec" class="outline-4">
|
||||
<h4 id="orga4b4aec"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3aae634" class="outline-4">
|
||||
<h4 id="org3aae634"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org78687a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0688fbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -685,73 +684,81 @@ computed to accelerate the calculations.
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>det_num_alpha</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of determinants</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>walk_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>alpha_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>beta_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>elec_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>mo_index_alpha[det_num_alpha][walk_num][alpha_num]</code></td>
|
||||
<td class="org-left"><code>mo_index_alpha</code></td>
|
||||
<td class="org-left"><code>int64_t[det_num_alpha][walk_num][alpha_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">MO indices for electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>mo_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of MOs</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>mo_vgl[5][elec_num][mo_num]</code></td>
|
||||
<td class="org-left"><code>mo_vgl</code></td>
|
||||
<td class="org-left"><code>double[5][elec_num][mo_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
|
||||
<td class="org-left"><code>det_vgl_alpha</code></td>
|
||||
<td class="org-left"><code>double[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
||||
</tr>
|
||||
@ -839,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ce58be" class="outline-4">
|
||||
<h4 id="org4ce58be"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orga2547a7" class="outline-4">
|
||||
<h4 id="orga2547a7"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org3a922fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c92be0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -854,73 +861,81 @@ computed to accelerate the calculations.
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>det_num_beta</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of determinants</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>walk_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>alpha_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>beta_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>elec_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>mo_index_beta[det_num_beta][walk_num][beta_num]</code></td>
|
||||
<td class="org-left"><code>mo_index_beta</code></td>
|
||||
<td class="org-left"><code>int64_t[det_num_beta][walk_num][beta_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>mo_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of MOs</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>mo_vgl[5][elec_num][mo_num]</code></td>
|
||||
<td class="org-left"><code>mo_vgl</code></td>
|
||||
<td class="org-left"><code>double[5][elec_num][mo_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
|
||||
<td class="org-left"><code>det_vgl_beta</code></td>
|
||||
<td class="org-left"><code>double[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
||||
</tr>
|
||||
@ -1008,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3989c2" class="outline-4">
|
||||
<h4 id="orga3989c2"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org4581e35" class="outline-4">
|
||||
<h4 id="org4581e35"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7ec98d" class="outline-3">
|
||||
<h3 id="orge7ec98d"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org607c596" class="outline-3">
|
||||
<h3 id="org607c596"><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-org354d14c" class="outline-4">
|
||||
<h4 id="org354d14c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf8c0b42" class="outline-4">
|
||||
<h4 id="orgf8c0b42"><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>);
|
||||
@ -1033,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0016790" class="outline-4">
|
||||
<h4 id="org0016790"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgced3278" class="outline-4">
|
||||
<h4 id="orgced3278"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad58f25" class="outline-4">
|
||||
<h4 id="orgad58f25"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgd2141ca" class="outline-4">
|
||||
<h4 id="orgd2141ca"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org5fe46b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbfeac8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,59 +1067,67 @@ computed to accelerate the calculations.
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>det_num_alpha</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of determinants</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>walk_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>alpha_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
|
||||
<td class="org-left"><code>det_vgl_alpha</code></td>
|
||||
<td class="org-left"><code>double[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">determinant matrix Value, gradients and Laplacian of the MOs</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_value_alpha[det_num_alpha][walk_num]</code></td>
|
||||
<td class="org-left"><code>det_value_alpha</code></td>
|
||||
<td class="org-left"><code>double[det_num_alpha][walk_num]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">value of determinant matrix</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
|
||||
<td class="org-left"><code>det_adj_matrix_alpha</code></td>
|
||||
<td class="org-left"><code>double[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">adjoint of determinant matrix</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
|
||||
<td class="org-left"><code>det_inv_matrix_alpha</code></td>
|
||||
<td class="org-left"><code>double[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">inverse of determinant matrix</td>
|
||||
</tr>
|
||||
@ -1155,14 +1178,23 @@ computed to accelerate the calculations.
|
||||
|
||||
LDA = alpha_num
|
||||
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
|
||||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||||
! <span style="color: #b22222;">Value</span>
|
||||
matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
|
||||
res = qmckl_adjugate(context, alpha_num, LDA, matA, det_l)
|
||||
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA
|
||||
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l
|
||||
det_value_alpha(iwalk, idet) = det_l
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||||
! <span style="color: #b22222;">Value</span>
|
||||
matA(1:alpha_num,1:alpha_num) = <span style="color: #a020f0;">&</span>
|
||||
det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
|
||||
|
||||
res = qmckl_adjugate(context, <span style="color: #a020f0;">&</span>
|
||||
alpha_num, matA, LDA, <span style="color: #a020f0;">&</span>
|
||||
det_adj_matrix_alpha(1, 1, iwalk, idet), <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">int</span>(<span style="color: #a020f0;">size</span>(det_adj_matrix_alpha,1),8), <span style="color: #a020f0;">&</span>
|
||||
det_l)
|
||||
|
||||
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = <span style="color: #a020f0;">&</span>
|
||||
(1.d0/det_l) * <span style="color: #a020f0;">&</span>
|
||||
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet)
|
||||
|
||||
det_value_alpha(iwalk, idet) = det_l
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">deallocate</span>(matA)
|
||||
@ -1185,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc942dfa" class="outline-4">
|
||||
<h4 id="orgc942dfa"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb5e2d17" class="outline-4">
|
||||
<h4 id="orgb5e2d17"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgf4a4d40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb5f99b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1200,59 +1232,67 @@ computed to accelerate the calculations.
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>det_num_beta</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of determinants</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>walk_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left"><code>beta_num</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
|
||||
<td class="org-left"><code>det_vgl_beta</code></td>
|
||||
<td class="org-left"><code>double[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">determinant matrix Value, gradients and Laplacian of the MOs</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_value_beta[det_num_beta][walk_num]</code></td>
|
||||
<td class="org-left"><code>det_value_beta</code></td>
|
||||
<td class="org-left"><code>double[det_num_beta][walk_num]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">value of determinant matrix</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]</code></td>
|
||||
<td class="org-left"><code>det_adj_matrix_beta</code></td>
|
||||
<td class="org-left"><code>double[det_num_beta][walk_num][beta_num][beta_num]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">adjoint of determinant matrix</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left"><code>det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]</code></td>
|
||||
<td class="org-left"><code>det_inv_matrix_beta</code></td>
|
||||
<td class="org-left"><code>double[det_num_beta][walk_num][beta_num][beta_num]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">inverse of determinant matrix</td>
|
||||
</tr>
|
||||
@ -1303,16 +1343,26 @@ computed to accelerate the calculations.
|
||||
|
||||
LDA = beta_num
|
||||
<span style="color: #a020f0;">do</span> idet = 1, det_num_beta
|
||||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||||
! <span style="color: #b22222;">Value</span>
|
||||
matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
|
||||
res = qmckl_adjugate(context, beta_num, LDA, matA, det_l)
|
||||
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA
|
||||
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l
|
||||
det_value_beta(iwalk, idet) = det_l
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||||
! <span style="color: #b22222;">Value</span>
|
||||
matA(1:beta_num,1:beta_num) = <span style="color: #a020f0;">&</span>
|
||||
det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
|
||||
|
||||
res = qmckl_adjugate(context, <span style="color: #a020f0;">&</span>
|
||||
beta_num, matA, LDA, <span style="color: #a020f0;">&</span>
|
||||
det_adj_matrix_beta(1, 1, iwalk, idet), <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">int</span>(<span style="color: #a020f0;">size</span>(det_adj_matrix_beta,1),8), <span style="color: #a020f0;">&</span>
|
||||
det_l)
|
||||
|
||||
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = <span style="color: #a020f0;">&</span>
|
||||
(1.d0/det_l) * <span style="color: #a020f0;">&</span>
|
||||
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet)
|
||||
|
||||
det_value_beta(iwalk, idet) = det_l
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
|
||||
<span style="color: #a020f0;">deallocate</span>(matA)
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_beta_f</span>
|
||||
</pre>
|
||||
@ -1332,16 +1382,12 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf853660" class="outline-4">
|
||||
<h4 id="orgf853660"><span class="section-number-4">2.2.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,64 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org26d73a0">1. Squared distance</a>
|
||||
<li><a href="#org661c037">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6dc539">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orga4f7403">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org091fef9">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org1081ae4">1.1.2. C header</a></li>
|
||||
<li><a href="#org186b2f0">1.1.3. Source</a></li>
|
||||
<li><a href="#orgb5adcdd">1.1.4. Performance</a></li>
|
||||
<li><a href="#org3df98a2">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7849972">2. Distance</a>
|
||||
<li><a href="#orgef6fecb">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org83e7f11">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org03de45d">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcea3e7e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9c3d78a">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf420b9d">2.1.3. Source</a></li>
|
||||
<li><a href="#orgde65326">2.1.4. Performance</a></li>
|
||||
<li><a href="#org1a6364f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga6c8b11">2.1.2. C header</a></li>
|
||||
<li><a href="#org1264797">2.1.3. Source</a></li>
|
||||
<li><a href="#org4666ae2">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70cdbfe">3. Rescaled Distance</a>
|
||||
<li><a href="#org9f4d5c5">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbeb291">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org0c05035">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3377c73">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4665f2a">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb46f496">3.1.3. Source</a></li>
|
||||
<li><a href="#orge160286">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgf548f4f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org19cfbb2">3.1.2. C header</a></li>
|
||||
<li><a href="#org91880af">3.1.3. Source</a></li>
|
||||
<li><a href="#org668986a">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf694da">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org2958eaa">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orga44afe0">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8c0b0ab">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf88eabb">4.1.2. C header</a></li>
|
||||
<li><a href="#org4e29dd5">4.1.3. Source</a></li>
|
||||
<li><a href="#org37f6f93">4.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93bb3aa">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26d73a0" class="outline-2">
|
||||
<h2 id="org26d73a0"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org661c037" class="outline-2">
|
||||
<h2 id="org661c037"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf6dc539" class="outline-3">
|
||||
<h3 id="orgf6dc539"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orga4f7403" class="outline-3">
|
||||
<h3 id="orga4f7403"><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
|
||||
@ -403,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org0ca29d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org30c3515" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -415,90 +405,98 @@ between all pairs of points in two sets, one point within each set:
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transa</td>
|
||||
<td class="org-left"><code>transa</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>A</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transb</td>
|
||||
<td class="org-left"><code>transb</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>B</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">m</td>
|
||||
<td class="org-left"><code>m</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the first set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">n</td>
|
||||
<td class="org-left"><code>n</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the second set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">A[][lda]</td>
|
||||
<td class="org-left"><code>A</code></td>
|
||||
<td class="org-left"><code>double[][lda]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(m \times 3\) matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">lda</td>
|
||||
<td class="org-left"><code>lda</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>A</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">B[][ldb]</td>
|
||||
<td class="org-left"><code>B</code></td>
|
||||
<td class="org-left"><code>double[][ldb]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(n \times 3\) matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldb</td>
|
||||
<td class="org-left"><code>ldb</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>B</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">C[n][ldc]</td>
|
||||
<td class="org-left"><code>C</code></td>
|
||||
<td class="org-left"><code>double[n][ldc]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Array containing the \(m \times n\) matrix \(C\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldc</td>
|
||||
<td class="org-left"><code>ldc</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>C</code></td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org091fef9" class="outline-4">
|
||||
<h4 id="org091fef9"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
Requirements:
|
||||
</p>
|
||||
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
<li><code>m > 0</code></li>
|
||||
@ -512,12 +510,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
<li><code>B</code> is allocated with at least \(3 \times n \times 8\) bytes</li>
|
||||
<li><code>C</code> is allocated with at least \(m \times n \times 8\) bytes</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1081ae4" class="outline-4">
|
||||
<h4 id="org1081ae4"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_sq</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -533,12 +526,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldc</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org186b2f0" class="outline-4">
|
||||
<h4 id="org186b2f0"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
A, LDA, B, LDB, C, LDC) <span style="color: #a020f0;">&</span>
|
||||
@ -670,11 +658,10 @@ between all pairs of points in two sets, one point within each set:
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5adcdd" class="outline-4">
|
||||
<h4 id="orgb5adcdd"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<div id="outline-container-org3df98a2" class="outline-4">
|
||||
<h4 id="org3df98a2"><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
|
||||
transposed.
|
||||
@ -683,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7849972" class="outline-2">
|
||||
<h2 id="org7849972"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgef6fecb" class="outline-2">
|
||||
<h2 id="orgef6fecb"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org83e7f11" class="outline-3">
|
||||
<h3 id="org83e7f11"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org03de45d" class="outline-3">
|
||||
<h3 id="org03de45d"><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 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org5f02497" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52d18c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -718,80 +705,88 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transa</td>
|
||||
<td class="org-left"><code>transa</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>A</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transb</td>
|
||||
<td class="org-left"><code>transb</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>B</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">m</td>
|
||||
<td class="org-left"><code>m</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the first set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">n</td>
|
||||
<td class="org-left"><code>n</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the second set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">A[][lda]</td>
|
||||
<td class="org-left"><code>A</code></td>
|
||||
<td class="org-left"><code>double[][lda]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(m \times 3\) matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">lda</td>
|
||||
<td class="org-left"><code>lda</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>A</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">B[][ldb]</td>
|
||||
<td class="org-left"><code>B</code></td>
|
||||
<td class="org-left"><code>double[][ldb]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(n \times 3\) matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldb</td>
|
||||
<td class="org-left"><code>ldb</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>B</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">C[n][ldc]</td>
|
||||
<td class="org-left"><code>C</code></td>
|
||||
<td class="org-left"><code>double[n][ldc]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Array containing the \(m \times n\) matrix \(C\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldc</td>
|
||||
<td class="org-left"><code>ldc</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>C</code></td>
|
||||
</tr>
|
||||
@ -799,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcea3e7e" class="outline-4">
|
||||
<h4 id="orgcea3e7e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1a6364f" class="outline-4">
|
||||
<h4 id="org1a6364f"><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>
|
||||
@ -818,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c3d78a" class="outline-4">
|
||||
<h4 id="org9c3d78a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga6c8b11" class="outline-4">
|
||||
<h4 id="orga6c8b11"><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> (
|
||||
@ -839,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf420b9d" class="outline-4">
|
||||
<h4 id="orgf420b9d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org1264797" class="outline-4">
|
||||
<h4 id="org1264797"><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>
|
||||
@ -1007,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde65326" class="outline-4">
|
||||
<h4 id="orgde65326"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4666ae2" class="outline-4">
|
||||
<h4 id="org4666ae2"><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.
|
||||
@ -1018,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70cdbfe" class="outline-2">
|
||||
<h2 id="org70cdbfe"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org9f4d5c5" class="outline-2">
|
||||
<h2 id="org9f4d5c5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbbeb291" class="outline-3">
|
||||
<h3 id="orgbbeb291"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org0c05035" class="outline-3">
|
||||
<h3 id="org0c05035"><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
|
||||
@ -1041,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org81f3517" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org521eabe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1053,87 +1048,95 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transa</td>
|
||||
<td class="org-left"><code>transa</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>A</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transb</td>
|
||||
<td class="org-left"><code>transb</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>B</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">m</td>
|
||||
<td class="org-left"><code>m</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the first set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">n</td>
|
||||
<td class="org-left"><code>n</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the second set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">A[][lda]</td>
|
||||
<td class="org-left"><code>A</code></td>
|
||||
<td class="org-left"><code>double[][lda]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(m \times 3\) matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">lda</td>
|
||||
<td class="org-left"><code>lda</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>A</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">B[][ldb]</td>
|
||||
<td class="org-left"><code>B</code></td>
|
||||
<td class="org-left"><code>double[][ldb]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(n \times 3\) matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldb</td>
|
||||
<td class="org-left"><code>ldb</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>B</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">C[n][ldc]</td>
|
||||
<td class="org-left"><code>C</code></td>
|
||||
<td class="org-left"><code>double[n][ldc]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Array containing the \(m \times n\) matrix \(C\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldc</td>
|
||||
<td class="org-left"><code>ldc</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>C</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub></td>
|
||||
<td class="org-left"><code>rescale_factor_kappa</code></td>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Factor for calculating rescaled distances</td>
|
||||
</tr>
|
||||
@ -1141,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3377c73" class="outline-4">
|
||||
<h4 id="org3377c73"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf548f4f" class="outline-4">
|
||||
<h4 id="orgf548f4f"><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>
|
||||
@ -1160,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4665f2a" class="outline-4">
|
||||
<h4 id="org4665f2a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org19cfbb2" class="outline-4">
|
||||
<h4 id="org19cfbb2"><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> (
|
||||
@ -1182,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb46f496" class="outline-4">
|
||||
<h4 id="orgb46f496"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org91880af" class="outline-4">
|
||||
<h4 id="org91880af"><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>
|
||||
@ -1353,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge160286" class="outline-4">
|
||||
<h4 id="orge160286"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org668986a" class="outline-4">
|
||||
<h4 id="org668986a"><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.
|
||||
@ -1363,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaf694da" class="outline-2">
|
||||
<h2 id="orgaf694da"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org2958eaa" class="outline-2">
|
||||
<h2 id="org2958eaa"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga44afe0" class="outline-3">
|
||||
<h3 id="orga44afe0"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org93bb3aa" class="outline-3">
|
||||
<h3 id="org93bb3aa"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1435,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org2818756" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org291bca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1447,97 +1450,105 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Variable</th>
|
||||
<th scope="col" class="org-left">Type</th>
|
||||
<th scope="col" class="org-left">In/Out</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left"><code>context</code></td>
|
||||
<td class="org-left"><code>qmckl_context</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transa</td>
|
||||
<td class="org-left"><code>transa</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>A</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transb</td>
|
||||
<td class="org-left"><code>transb</code></td>
|
||||
<td class="org-left"><code>char</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>B</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">m</td>
|
||||
<td class="org-left"><code>m</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the first set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">n</td>
|
||||
<td class="org-left"><code>n</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the second set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">A[][lda]</td>
|
||||
<td class="org-left"><code>A</code></td>
|
||||
<td class="org-left"><code>double[][lda]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(m \times 3\) matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">lda</td>
|
||||
<td class="org-left"><code>lda</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>A</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">B[][ldb]</td>
|
||||
<td class="org-left"><code>B</code></td>
|
||||
<td class="org-left"><code>double[][ldb]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(n \times 3\) matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldb</td>
|
||||
<td class="org-left"><code>ldb</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>B</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">C[4][n][ldc]</td>
|
||||
<td class="org-left"><code>C</code></td>
|
||||
<td class="org-left"><code>double[4][n][ldc]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Array containing the \(4 \times m \times n\) matrix \(C\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldc</td>
|
||||
<td class="org-left"><code>ldc</code></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>C</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub></td>
|
||||
<td class="org-left"><code>rescale_factor_kappa</code></td>
|
||||
<td class="org-left"><code>double</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Factor for calculating rescaled distances derivatives</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c0b0ab" class="outline-4">
|
||||
<h4 id="org8c0b0ab"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
Requirements:
|
||||
</p>
|
||||
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
<li><code>m > 0</code></li>
|
||||
@ -1551,12 +1562,7 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
<li><code>B</code> is allocated with at least \(3 \times n \times 8\) bytes</li>
|
||||
<li><code>C</code> is allocated with at least \(4 \times m \times n \times 8\) bytes</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf88eabb" class="outline-4">
|
||||
<h4 id="orgf88eabb"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -1573,12 +1579,7 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e29dd5" class="outline-4">
|
||||
<h4 id="org4e29dd5"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_deriv_e_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>
|
||||
@ -1765,12 +1766,7 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37f6f93" class="outline-4">
|
||||
<h4 id="org37f6f93"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
</p>
|
||||
@ -1778,10 +1774,9 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org81551bd">1. Decoding errors</a></li>
|
||||
<li><a href="#org88da79c">2. Data structure in context</a></li>
|
||||
<li><a href="#orgafe3d5f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orge1a71a0">4. Get the error</a></li>
|
||||
<li><a href="#org9b91c82">5. Failing</a></li>
|
||||
<li><a href="#orgcbc41ae">1. Decoding errors</a></li>
|
||||
<li><a href="#org8a6dd62">2. Data structure in context</a></li>
|
||||
<li><a href="#org46605ff">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgf8294ca">4. Get the error</a></li>
|
||||
<li><a href="#org505abe1">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81551bd" class="outline-2">
|
||||
<h2 id="org81551bd"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgcbc41ae" class="outline-2">
|
||||
<h2 id="orgcbc41ae"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88da79c" class="outline-2">
|
||||
<h2 id="org88da79c"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org8a6dd62" class="outline-2">
|
||||
<h2 id="org8a6dd62"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared with a maximum fixed size to avoid
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafe3d5f" class="outline-2">
|
||||
<h2 id="orgafe3d5f"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org46605ff" class="outline-2">
|
||||
<h2 id="org46605ff"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1a71a0" class="outline-2">
|
||||
<h2 id="orge1a71a0"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgf8294ca" class="outline-2">
|
||||
<h2 id="orgf8294ca"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b91c82" class="outline-2">
|
||||
<h2 id="org9b91c82"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org505abe1" class="outline-2">
|
||||
<h2 id="org505abe1"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
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@ -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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org395911e">1. Context</a>
|
||||
<li><a href="#org5b50826">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1e96b1">1.1. Data structure</a></li>
|
||||
<li><a href="#org23ab80a">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcfe2ae1">2. Computation</a>
|
||||
<li><a href="#org33ff645">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7c8b900">2.1. Kinetic energy</a>
|
||||
<li><a href="#orge5732f7">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org799015c">2.1.1. Get</a></li>
|
||||
<li><a href="#orga26e2f6">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd90d08e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc777ed7">2.1.4. Test</a></li>
|
||||
<li><a href="#orge019164">2.1.1. Get</a></li>
|
||||
<li><a href="#org09e342c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org09952a1">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgcf196f1">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb7e30ce">2.2. Potential energy</a>
|
||||
<li><a href="#org4d4b7c2">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org05fdd53">2.2.1. Get</a></li>
|
||||
<li><a href="#org6d362a7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd4ab315">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgc3e2cdf">2.2.4. Test</a></li>
|
||||
<li><a href="#org4753fd7">2.2.1. Get</a></li>
|
||||
<li><a href="#org1368174">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf94eb0f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgf27c27a">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67ba4d5">2.3. Local energy</a>
|
||||
<li><a href="#orgb161ead">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0203d26">2.3.1. Get</a></li>
|
||||
<li><a href="#orge8322ae">2.3.2. Provide</a></li>
|
||||
<li><a href="#org06b21d7">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgdf8d327">2.3.4. Test</a></li>
|
||||
<li><a href="#org0154c2d">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfa87d7b">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgeaf4f3d">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org071f2a2">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeeb33f0">2.4. Drift vector</a>
|
||||
<li><a href="#orgbebec70">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgd979e8d">2.4.1. Get</a></li>
|
||||
<li><a href="#org2720b7c">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd1e75da">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org11ec74a">2.4.4. Test</a></li>
|
||||
<li><a href="#orga05e9b7">2.4.1. Get</a></li>
|
||||
<li><a href="#org3783aa9">2.4.2. Provide</a></li>
|
||||
<li><a href="#org549b432">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org8aa6b7b">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org395911e" class="outline-2">
|
||||
<h2 id="org395911e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5b50826" class="outline-2">
|
||||
<h2 id="org5b50826"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1e96b1" class="outline-3">
|
||||
<h3 id="orgb1e96b1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org23ab80a" class="outline-3">
|
||||
<h3 id="org23ab80a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfe2ae1" class="outline-2">
|
||||
<h2 id="orgcfe2ae1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org33ff645" class="outline-2">
|
||||
<h2 id="org33ff645"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7c8b900" class="outline-3">
|
||||
<h3 id="org7c8b900"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orge5732f7" class="outline-3">
|
||||
<h3 id="orge5732f7"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org799015c" class="outline-4">
|
||||
<h4 id="org799015c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge019164" class="outline-4">
|
||||
<h4 id="orge019164"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga26e2f6" class="outline-4">
|
||||
<h4 id="orga26e2f6"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org09e342c" class="outline-4">
|
||||
<h4 id="org09e342c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd90d08e" class="outline-4">
|
||||
<h4 id="orgd90d08e"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org09952a1" class="outline-4">
|
||||
<h4 id="org09952a1"><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="org789cc0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a009ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -756,33 +756,33 @@ case is given as follows:
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_kinetic_energy</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_value_alpha</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_value_beta</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_inv_matrix_alpha</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_inv_matrix_beta</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">e_kin</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_alpha</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_beta</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">alpha_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">beta_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_alpha</span>* <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_beta</span>* <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_vgl</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_value_alpha</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_value_beta</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_alpha</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_beta</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">e_kin</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc777ed7" class="outline-4">
|
||||
<h4 id="orgc777ed7"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgcf196f1" class="outline-4">
|
||||
<h4 id="orgcf196f1"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb7e30ce" class="outline-3">
|
||||
<h3 id="orgb7e30ce"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org4d4b7c2" class="outline-3">
|
||||
<h3 id="org4d4b7c2"><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
|
||||
@ -818,8 +818,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05fdd53" class="outline-4">
|
||||
<h4 id="org05fdd53"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4753fd7" class="outline-4">
|
||||
<h4 id="org4753fd7"><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>);
|
||||
@ -828,14 +828,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d362a7" class="outline-4">
|
||||
<h4 id="org6d362a7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1368174" class="outline-4">
|
||||
<h4 id="org1368174"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4ab315" class="outline-4">
|
||||
<h4 id="orgd4ab315"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgf94eb0f" class="outline-4">
|
||||
<h4 id="orgf94eb0f"><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="org88a01e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9cbbf2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -950,25 +950,25 @@ contributions.
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_potential_energy</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_pot</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_pot</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">repulsion</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">e_pot</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">nucl_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">ee_pot</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">en_pot</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">repulsion</span> <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">e_pot</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3e2cdf" class="outline-4">
|
||||
<h4 id="orgc3e2cdf"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgf27c27a" class="outline-4">
|
||||
<h4 id="orgf27c27a"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org67ba4d5" class="outline-3">
|
||||
<h3 id="org67ba4d5"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgb161ead" class="outline-3">
|
||||
<h3 id="orgb161ead"><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.
|
||||
@ -982,8 +982,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0203d26" class="outline-4">
|
||||
<h4 id="org0203d26"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0154c2d" class="outline-4">
|
||||
<h4 id="org0154c2d"><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>);
|
||||
@ -992,14 +992,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8322ae" class="outline-4">
|
||||
<h4 id="orge8322ae"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfa87d7b" class="outline-4">
|
||||
<h4 id="orgfa87d7b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06b21d7" class="outline-4">
|
||||
<h4 id="org06b21d7"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgeaf4f3d" class="outline-4">
|
||||
<h4 id="orgeaf4f3d"><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="org6190da2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc269ec1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1085,22 +1085,22 @@ E_L = KE + PE
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_local_energy</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">e_kin</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">e_pot</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">e_local</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">e_kin</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">e_pot</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">e_local</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf8d327" class="outline-4">
|
||||
<h4 id="orgdf8d327"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org071f2a2" class="outline-4">
|
||||
<h4 id="org071f2a2"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgeeb33f0" class="outline-3">
|
||||
<h3 id="orgeeb33f0"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgbebec70" class="outline-3">
|
||||
<h3 id="orgbebec70"><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
|
||||
@ -1114,8 +1114,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd979e8d" class="outline-4">
|
||||
<h4 id="orgd979e8d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga05e9b7" class="outline-4">
|
||||
<h4 id="orga05e9b7"><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>);
|
||||
@ -1124,14 +1124,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2720b7c" class="outline-4">
|
||||
<h4 id="org2720b7c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org3783aa9" class="outline-4">
|
||||
<h4 id="org3783aa9"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1e75da" class="outline-4">
|
||||
<h4 id="orgd1e75da"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org549b432" class="outline-4">
|
||||
<h4 id="org549b432"><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="org47c56dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa05325" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1333,34 +1333,34 @@ with the determinant of the wavefunction.
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_drift_vector</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_inv_matrix_alpha</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_inv_matrix_beta</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">r_drift</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_alpha</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_beta</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">alpha_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">beta_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_alpha</span>* <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_beta</span>* <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_vgl</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_alpha</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_beta</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">r_drift</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11ec74a" class="outline-4">
|
||||
<h4 id="org11ec74a"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org8aa6b7b" class="outline-4">
|
||||
<h4 id="org8aa6b7b"><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: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org39ce0d2">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge639106">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org146bdac">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb28a5ef">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org70b7f00">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org151e89b">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39ce0d2" class="outline-2">
|
||||
<h2 id="org39ce0d2"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgb28a5ef" class="outline-2">
|
||||
<h2 id="orgb28a5ef"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge639106" class="outline-2">
|
||||
<h2 id="orge639106"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org70b7f00" class="outline-2">
|
||||
<h2 id="org70b7f00"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org146bdac" class="outline-2">
|
||||
<h2 id="org146bdac"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org151e89b" class="outline-2">
|
||||
<h2 id="org151e89b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org926f63c">1. Context</a>
|
||||
<li><a href="#org0800f35">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org00a2bec">1.1. Data structure</a></li>
|
||||
<li><a href="#org5f40c8e">1.2. Access functions</a></li>
|
||||
<li><a href="#org8677868">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org54ec7f2">1.1. Data structure</a></li>
|
||||
<li><a href="#org772d8c5">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc2ec80b">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc729f1f">2. Computation</a>
|
||||
<li><a href="#org4e21c6d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org37c6772">2.1. Computation of MOs</a>
|
||||
<li><a href="#org01acefd">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org94e2ce4">2.1.1. Get</a></li>
|
||||
<li><a href="#org73e7e8d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1cba024">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgb4ac7a8">2.1.4. Test</a></li>
|
||||
<li><a href="#org569e536">2.1.1. Get</a></li>
|
||||
<li><a href="#org3315eaa">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc5022b0">2.1.3. Compute</a></li>
|
||||
<li><a href="#org912a469">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org926f63c" class="outline-2">
|
||||
<h2 id="org926f63c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0800f35" class="outline-2">
|
||||
<h2 id="org0800f35"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00a2bec" class="outline-3">
|
||||
<h3 id="org00a2bec"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org54ec7f2" class="outline-3">
|
||||
<h3 id="org54ec7f2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f40c8e" class="outline-3">
|
||||
<h3 id="org5f40c8e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org772d8c5" class="outline-3">
|
||||
<h3 id="org772d8c5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8677868" class="outline-3">
|
||||
<h3 id="org8677868"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc2ec80b" class="outline-3">
|
||||
<h3 id="orgc2ec80b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc729f1f" class="outline-2">
|
||||
<h2 id="orgc729f1f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4e21c6d" class="outline-2">
|
||||
<h2 id="org4e21c6d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org37c6772" class="outline-3">
|
||||
<h3 id="org37c6772"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org01acefd" class="outline-3">
|
||||
<h3 id="org01acefd"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org94e2ce4" class="outline-4">
|
||||
<h4 id="org94e2ce4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org569e536" class="outline-4">
|
||||
<h4 id="org569e536"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_mo_basis_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73e7e8d" class="outline-4">
|
||||
<h4 id="org73e7e8d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org3315eaa" class="outline-4">
|
||||
<h4 id="org3315eaa"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cba024" class="outline-4">
|
||||
<h4 id="org1cba024"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc5022b0" class="outline-4">
|
||||
<h4 id="orgc5022b0"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org484d4ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga8a4ec5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -654,28 +654,28 @@ computed to accelerate the calculations.
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_vgl</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">ao_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">coef_normalized</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">ao_vgl</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">mo_vgl</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb4ac7a8" class="outline-4">
|
||||
<h4 id="orgb4ac7a8"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org912a469" class="outline-4">
|
||||
<h4 id="org912a469"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org90029fc">1. Context</a>
|
||||
<li><a href="#org14775d3">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb96a06">1.1. Data structure</a></li>
|
||||
<li><a href="#org87a5b88">1.2. Access functions</a></li>
|
||||
<li><a href="#org5fc3b17">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9fbbece">1.4. Test</a></li>
|
||||
<li><a href="#org45d4c43">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb51d5cf">1.2. Access functions</a></li>
|
||||
<li><a href="#org711a209">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5e9ace6">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3aa78a2">2. Computation</a>
|
||||
<li><a href="#org135dd21">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2be016c">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgd65e884">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7e50ea0">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc16a0d8">2.1.2. Compute</a></li>
|
||||
<li><a href="#org14cd445">2.1.3. Test</a></li>
|
||||
<li><a href="#orgcf97006">2.1.1. Get</a></li>
|
||||
<li><a href="#orgba234c1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org08de36c">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1bbf95">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org726edf0">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga9ea737">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb3dd7f3">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb23e5d5">2.2.3. Test</a></li>
|
||||
<li><a href="#org6721d99">2.2.1. Get</a></li>
|
||||
<li><a href="#org21e1fd6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5728cb7">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c76083">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org15ceec0">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org50d351f">2.3.1. Get</a></li>
|
||||
<li><a href="#org494129a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org13ca316">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb5df7e0">2.3.1. Get</a></li>
|
||||
<li><a href="#org87aaf43">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9f6ed3c">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90029fc" class="outline-2">
|
||||
<h2 id="org90029fc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org14775d3" class="outline-2">
|
||||
<h2 id="org14775d3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb96a06" class="outline-3">
|
||||
<h3 id="orgcb96a06"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org45d4c43" class="outline-3">
|
||||
<h3 id="org45d4c43"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87a5b88" class="outline-3">
|
||||
<h3 id="org87a5b88"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb51d5cf" class="outline-3">
|
||||
<h3 id="orgb51d5cf"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fc3b17" class="outline-3">
|
||||
<h3 id="org5fc3b17"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org711a209" class="outline-3">
|
||||
<h3 id="org711a209"><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
|
||||
@ -596,8 +596,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fbbece" class="outline-3">
|
||||
<h3 id="org9fbbece"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5e9ace6" class="outline-3">
|
||||
<h3 id="org5e9ace6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -681,8 +681,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aa78a2" class="outline-2">
|
||||
<h2 id="org3aa78a2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org135dd21" class="outline-2">
|
||||
<h2 id="org135dd21"><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
|
||||
@ -695,12 +695,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2be016c" class="outline-3">
|
||||
<h3 id="org2be016c"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgd65e884" class="outline-3">
|
||||
<h3 id="orgd65e884"><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-org7e50ea0" class="outline-4">
|
||||
<h4 id="org7e50ea0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgcf97006" class="outline-4">
|
||||
<h4 id="orgcf97006"><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_nucleus_nn_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>);
|
||||
@ -709,10 +709,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc16a0d8" class="outline-4">
|
||||
<h4 id="orgc16a0d8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgba234c1" class="outline-4">
|
||||
<h4 id="orgba234c1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org6bf8239" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0836e3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -790,8 +790,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14cd445" class="outline-4">
|
||||
<h4 id="org14cd445"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org08de36c" class="outline-4">
|
||||
<h4 id="org08de36c"><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>*/
|
||||
@ -810,12 +810,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1bbf95" class="outline-3">
|
||||
<h3 id="orgf1bbf95"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org726edf0" class="outline-3">
|
||||
<h3 id="org726edf0"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orga9ea737" class="outline-4">
|
||||
<h4 id="orga9ea737"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6721d99" class="outline-4">
|
||||
<h4 id="org6721d99"><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_nn_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -824,10 +824,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3dd7f3" class="outline-4">
|
||||
<h4 id="orgb3dd7f3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org21e1fd6" class="outline-4">
|
||||
<h4 id="org21e1fd6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org48c6762" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b0c7dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb23e5d5" class="outline-4">
|
||||
<h4 id="orgb23e5d5"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5728cb7" class="outline-4">
|
||||
<h4 id="org5728cb7"><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>*/
|
||||
@ -927,8 +927,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c76083" class="outline-3">
|
||||
<h3 id="org1c76083"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org15ceec0" class="outline-3">
|
||||
<h3 id="org15ceec0"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -937,8 +937,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50d351f" class="outline-4">
|
||||
<h4 id="org50d351f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb5df7e0" class="outline-4">
|
||||
<h4 id="orgb5df7e0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">energy</span>);
|
||||
@ -947,10 +947,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org494129a" class="outline-4">
|
||||
<h4 id="org494129a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org87aaf43" class="outline-4">
|
||||
<h4 id="org87aaf43"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org7b729aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org006ab1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1040,8 +1040,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13ca316" class="outline-4">
|
||||
<h4 id="org13ca316"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org9f6ed3c" class="outline-4">
|
||||
<h4 id="org9f6ed3c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1061,7 +1061,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:45 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8e9f8c2">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb2fcd42">2. Precision</a></li>
|
||||
<li><a href="#orgb630ad5">3. Range</a></li>
|
||||
<li><a href="#orgd1be36d">4. Helper functions</a></li>
|
||||
<li><a href="#org6c32de1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgeb78082">2. Precision</a></li>
|
||||
<li><a href="#orgf888cbe">3. Range</a></li>
|
||||
<li><a href="#org3a0037a">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e9f8c2" class="outline-2">
|
||||
<h2 id="org8e9f8c2"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org6c32de1" class="outline-2">
|
||||
<h2 id="org6c32de1"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org1fcf94c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf487de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2fcd42" class="outline-2">
|
||||
<h2 id="orgb2fcd42"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgeb78082" class="outline-2">
|
||||
<h2 id="orgeb78082"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb630ad5" class="outline-2">
|
||||
<h2 id="orgb630ad5"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgf888cbe" class="outline-2">
|
||||
<h2 id="orgf888cbe"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd1be36d" class="outline-2">
|
||||
<h2 id="orgd1be36d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org3a0037a" class="outline-2">
|
||||
<h2 id="org3a0037a"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:45</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfa09b27">1. Headers</a></li>
|
||||
<li><a href="#org9287bd9">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orga181045">1. Headers</a></li>
|
||||
<li><a href="#orgb4f42df">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org8bd49cc">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org3f62aa6">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org69da3ef">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcdfe961">2.1.2. C header</a></li>
|
||||
<li><a href="#org4bab788">2.1.3. C source</a></li>
|
||||
<li><a href="#orgee696da">2.1.4. Performance</a></li>
|
||||
<li><a href="#org51abb51">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgefecdbc">2.1.2. C header</a></li>
|
||||
<li><a href="#org08759e2">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf14a7a5">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50df140">3. Woodbury 2x2</a>
|
||||
<li><a href="#org0e2f081">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org3786ada">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org44025e5">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2715973">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcc69ceb">3.1.2. C header</a></li>
|
||||
<li><a href="#orga56efac">3.1.3. C source</a></li>
|
||||
<li><a href="#orgf12ba85">3.1.4. Performance</a></li>
|
||||
<li><a href="#org4e97d7a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdd3e3e8">3.1.2. C header</a></li>
|
||||
<li><a href="#org561593a">3.1.3. C source</a></li>
|
||||
<li><a href="#org9876e63">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga673e60">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgfc72385">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org9c35af0">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org0d4ead9">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5c1a247">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org8029eff">4.1.2. C header</a></li>
|
||||
<li><a href="#org5cdf1dc">4.1.3. C source</a></li>
|
||||
<li><a href="#org67195c6">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgccabb89">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org67fc0b8">4.1.2. C header</a></li>
|
||||
<li><a href="#org2f6c39b">4.1.3. C source</a></li>
|
||||
<li><a href="#org0490b11">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e0d23f">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org8f0d33a">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2b7113d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org70fe147">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge6fc57c">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org0ee11d1">5.1.2. C header</a></li>
|
||||
<li><a href="#orga7b2c56">5.1.3. C source</a></li>
|
||||
<li><a href="#orgc7ea345">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orga99092b">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org879686a">5.1.2. C header</a></li>
|
||||
<li><a href="#org384e482">5.1.3. C source</a></li>
|
||||
<li><a href="#orgfad0438">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org565b219">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org3412285">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org216d3a6">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org4fb2e41">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org06f37c5">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec9a7c8">6.1.2. C header</a></li>
|
||||
<li><a href="#org9fb8548">6.1.3. C source</a></li>
|
||||
<li><a href="#orgd71f8a3">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orga33719e">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org6fb20fc">6.1.2. C header</a></li>
|
||||
<li><a href="#orgba7a8cf">6.1.3. C source</a></li>
|
||||
<li><a href="#org7f9af93">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8fc9358">7. Helper Functions</a>
|
||||
<li><a href="#org8cac978">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc2c393">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org1eeb1c6">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf128f52">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbed3cb2">7.1.2. C header</a></li>
|
||||
<li><a href="#org31c8f1b">7.1.3. C source</a></li>
|
||||
<li><a href="#org9a92024">7.1.4. Performance</a></li>
|
||||
<li><a href="#org6012e9f">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org69e6130">7.1.2. C header</a></li>
|
||||
<li><a href="#orgfa75f22">7.1.3. C source</a></li>
|
||||
<li><a href="#org7f869ca">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc68c3e">8. End of files</a></li>
|
||||
<li><a href="#org8c1490d">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa09b27" class="outline-2">
|
||||
<h2 id="orgfa09b27"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orga181045" class="outline-2">
|
||||
<h2 id="orga181045"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9287bd9" class="outline-2">
|
||||
<h2 id="org9287bd9"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgb4f42df" class="outline-2">
|
||||
<h2 id="orgb4f42df"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8bd49cc" class="outline-3">
|
||||
<h3 id="org8bd49cc"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org3f62aa6" class="outline-3">
|
||||
<h3 id="org3f62aa6"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org698683d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b48e6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69da3ef" class="outline-4">
|
||||
<h4 id="org69da3ef"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org51abb51" class="outline-4">
|
||||
<h4 id="org51abb51"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,27 +573,27 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdfe961" class="outline-4">
|
||||
<h4 id="orgcdfe961"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgefecdbc" class="outline-4">
|
||||
<h4 id="orgefecdbc"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
<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;">LDS</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">Dim</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;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">Updates_index</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">breakdown</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">Slater_inv</span>,
|
||||
<span style="color: #228b22;">double</span>** <span style="color: #a0522d;">determinant</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">LDS</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Dim</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">N_updates</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates_index</span>* <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">breakdown</span> <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">Slater_inv</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">determinant</span>* <span style="color: #228b22;">double</span>* );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bab788" class="outline-4">
|
||||
<h4 id="org4bab788"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org08759e2" class="outline-4">
|
||||
<h4 id="org08759e2"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee696da" class="outline-4">
|
||||
<h4 id="orgee696da"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf14a7a5" class="outline-4">
|
||||
<h4 id="orgf14a7a5"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50df140" class="outline-2">
|
||||
<h2 id="org50df140"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org0e2f081" class="outline-2">
|
||||
<h2 id="org0e2f081"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3786ada" class="outline-3">
|
||||
<h3 id="org3786ada"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org44025e5" class="outline-3">
|
||||
<h3 id="org44025e5"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgc40e7bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ef1102" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2715973" class="outline-4">
|
||||
<h4 id="org2715973"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4e97d7a" class="outline-4">
|
||||
<h4 id="org4e97d7a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,26 +792,26 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc69ceb" class="outline-4">
|
||||
<h4 id="orgcc69ceb"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdd3e3e8" class="outline-4">
|
||||
<h4 id="orgdd3e3e8"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
<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;">LDS</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">Dim</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">Updates_index</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">breakdown</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">Slater_inv</span>,
|
||||
<span style="color: #228b22;">double</span>** <span style="color: #a0522d;">determinant</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">LDS</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Dim</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates_index</span>* <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">breakdown</span> <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">Slater_inv</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">determinant</span>* <span style="color: #228b22;">double</span>* );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga56efac" class="outline-4">
|
||||
<h4 id="orga56efac"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org561593a" class="outline-4">
|
||||
<h4 id="org561593a"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf12ba85" class="outline-4">
|
||||
<h4 id="orgf12ba85"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9876e63" class="outline-4">
|
||||
<h4 id="org9876e63"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga673e60" class="outline-2">
|
||||
<h2 id="orga673e60"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgfc72385" class="outline-2">
|
||||
<h2 id="orgfc72385"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9c35af0" class="outline-3">
|
||||
<h3 id="org9c35af0"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org0d4ead9" class="outline-3">
|
||||
<h3 id="org0d4ead9"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org8d72f64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8073ebe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c1a247" class="outline-4">
|
||||
<h4 id="org5c1a247"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgccabb89" class="outline-4">
|
||||
<h4 id="orgccabb89"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,26 +1023,26 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8029eff" class="outline-4">
|
||||
<h4 id="org8029eff"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org67fc0b8" class="outline-4">
|
||||
<h4 id="org67fc0b8"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
<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;">LDS</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">Dim</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">Updates_index</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">breakdown</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">Slater_inv</span>,
|
||||
<span style="color: #228b22;">double</span>** <span style="color: #a0522d;">determinant</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">LDS</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Dim</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates_index</span>* <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">breakdown</span> <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">Slater_inv</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">determinant</span>* <span style="color: #228b22;">double</span>* );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cdf1dc" class="outline-4">
|
||||
<h4 id="org5cdf1dc"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2f6c39b" class="outline-4">
|
||||
<h4 id="org2f6c39b"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67195c6" class="outline-4">
|
||||
<h4 id="org67195c6"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org0490b11" class="outline-4">
|
||||
<h4 id="org0490b11"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e0d23f" class="outline-2">
|
||||
<h2 id="org0e0d23f"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org8f0d33a" class="outline-2">
|
||||
<h2 id="org8f0d33a"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org2b7113d" class="outline-3">
|
||||
<h3 id="org2b7113d"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org70fe147" class="outline-3">
|
||||
<h3 id="org70fe147"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org5341071" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6250255" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge6fc57c" class="outline-4">
|
||||
<h4 id="orge6fc57c"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga99092b" class="outline-4">
|
||||
<h4 id="orga99092b"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,27 +1283,27 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ee11d1" class="outline-4">
|
||||
<h4 id="org0ee11d1"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org879686a" class="outline-4">
|
||||
<h4 id="org879686a"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
<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;">LDS</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">Dim</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;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">Updates_index</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">breakdown</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">Slater_inv</span>,
|
||||
<span style="color: #228b22;">double</span>** <span style="color: #a0522d;">determinant</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">LDS</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Dim</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">N_updates</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates_index</span>* <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">breakdown</span> <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">Slater_inv</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">determinant</span>* <span style="color: #228b22;">double</span>* );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7b2c56" class="outline-4">
|
||||
<h4 id="orga7b2c56"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org384e482" class="outline-4">
|
||||
<h4 id="org384e482"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7ea345" class="outline-4">
|
||||
<h4 id="orgc7ea345"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgfad0438" class="outline-4">
|
||||
<h4 id="orgfad0438"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org565b219" class="outline-2">
|
||||
<h2 id="org565b219"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org3412285" class="outline-2">
|
||||
<h2 id="org3412285"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org216d3a6" class="outline-3">
|
||||
<h3 id="org216d3a6"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org4fb2e41" class="outline-3">
|
||||
<h3 id="org4fb2e41"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org296634c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd02003d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org06f37c5" class="outline-4">
|
||||
<h4 id="org06f37c5"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga33719e" class="outline-4">
|
||||
<h4 id="orga33719e"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,27 +1470,27 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec9a7c8" class="outline-4">
|
||||
<h4 id="orgec9a7c8"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6fb20fc" class="outline-4">
|
||||
<h4 id="org6fb20fc"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
<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;">LDS</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">Dim</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;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">Updates_index</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">breakdown</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">Slater_inv</span>,
|
||||
<span style="color: #228b22;">double</span>** <span style="color: #a0522d;">determinant</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">LDS</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Dim</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">N_updates</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates_index</span>* <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">breakdown</span> <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">Slater_inv</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">determinant</span>* <span style="color: #228b22;">double</span>* );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fb8548" class="outline-4">
|
||||
<h4 id="org9fb8548"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgba7a8cf" class="outline-4">
|
||||
<h4 id="orgba7a8cf"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd71f8a3" class="outline-4">
|
||||
<h4 id="orgd71f8a3"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7f9af93" class="outline-4">
|
||||
<h4 id="org7f9af93"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fc9358" class="outline-2">
|
||||
<h2 id="org8fc9358"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org8cac978" class="outline-2">
|
||||
<h2 id="org8cac978"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc2c393" class="outline-3">
|
||||
<h3 id="orgcc2c393"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org1eeb1c6" class="outline-3">
|
||||
<h3 id="org1eeb1c6"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgb744b88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1525e79" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf128f52" class="outline-4">
|
||||
<h4 id="orgf128f52"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6012e9f" class="outline-4">
|
||||
<h4 id="org6012e9f"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,29 +1721,29 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbed3cb2" class="outline-4">
|
||||
<h4 id="orgbed3cb2"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org69e6130" class="outline-4">
|
||||
<h4 id="org69e6130"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">LDS</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">Dim</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;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">Updates_index</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">breakdown</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">Slater_inv</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">later_updates</span>,
|
||||
<span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">later_index</span>,
|
||||
<span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">later</span>,
|
||||
<span style="color: #228b22;">double</span>** <span style="color: #a0522d;">determinant</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">LDS</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Dim</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">N_updates</span> <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">Updates_index</span>* <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">breakdown</span> <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">Slater_inv</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">later_updates</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #228b22;">later_index</span>* <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #228b22;">later</span>* <span style="color: #a0522d;">uint64_t</span>,
|
||||
<span style="color: #228b22;">determinant</span>* <span style="color: #228b22;">double</span>* );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31c8f1b" class="outline-4">
|
||||
<h4 id="org31c8f1b"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfa75f22" class="outline-4">
|
||||
<h4 id="orgfa75f22"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a92024" class="outline-4">
|
||||
<h4 id="org9a92024"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7f869ca" class="outline-4">
|
||||
<h4 id="org7f869ca"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc68c3e" class="outline-2">
|
||||
<h2 id="orgcc68c3e"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org8c1490d" class="outline-2">
|
||||
<h2 id="org8c1490d"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:45 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5cb752f">1. CHBrClF</a>
|
||||
<li><a href="#org2987257">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org73de545">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb3a3319">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org07eab8a">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga4d4615">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org3fc2a5e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge1993fc">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgdde18c7">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd290e25">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab39953">2. N2</a>
|
||||
<li><a href="#orga3484ac">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org77f90a2">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org23cbb34">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6f46773">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgbb7dc36">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org433fb74">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org879104a">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cb752f" class="outline-2">
|
||||
<h2 id="org5cb752f"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org2987257" class="outline-2">
|
||||
<h2 id="org2987257"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org73de545" class="outline-3">
|
||||
<h3 id="org73de545"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org3fc2a5e" class="outline-3">
|
||||
<h3 id="org3fc2a5e"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3a3319" class="outline-3">
|
||||
<h3 id="orgb3a3319"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orge1993fc" class="outline-3">
|
||||
<h3 id="orge1993fc"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07eab8a" class="outline-3">
|
||||
<h3 id="org07eab8a"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgdde18c7" class="outline-3">
|
||||
<h3 id="orgdde18c7"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4d4615" class="outline-3">
|
||||
<h3 id="orga4d4615"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd290e25" class="outline-3">
|
||||
<h3 id="orgd290e25"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab39953" class="outline-2">
|
||||
<h2 id="orgab39953"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orga3484ac" class="outline-2">
|
||||
<h2 id="orga3484ac"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77f90a2" class="outline-3">
|
||||
<h3 id="org77f90a2"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgbb7dc36" class="outline-3">
|
||||
<h3 id="orgbb7dc36"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23cbb34" class="outline-3">
|
||||
<h3 id="org23cbb34"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org433fb74" class="outline-3">
|
||||
<h3 id="org433fb74"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f46773" class="outline-3">
|
||||
<h3 id="org6f46773"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org879104a" class="outline-3">
|
||||
<h3 id="org879104a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-12-14 Tue 09:45</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4aaadf8">1. Local functions</a>
|
||||
<li><a href="#org964dc2f">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9a4ae33">1.1. Open file</a></li>
|
||||
<li><a href="#orgf790ffe">1.2. Electron</a></li>
|
||||
<li><a href="#orgb688e8a">1.3. Nucleus</a>
|
||||
<li><a href="#org31a8618">1.1. Open file</a></li>
|
||||
<li><a href="#orgfd5053e">1.2. Electron</a></li>
|
||||
<li><a href="#org5e43c3a">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org942b490">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd551653">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org65271c2">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgd225b0f">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org0dacf28">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org03a3912">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf01c76a">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org6372cbb">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org63249c9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgdd7c715">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgbff797a">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org1e9b530">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgcd327fa">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org9ff636e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org71c5dcf">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf71991e">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6f51ae5">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb0cc40a">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org8dbd0f8">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org170db9e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org713efe9">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc8eeaa3">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org5858fd0">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org83180d4">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9e42bed">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org24b917c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orga6afc4f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgabace4e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1c54b7f">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgb9b6021">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6da4189">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb8c3c28">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org995e8e1">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org847c59e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org796be8c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org785e890">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f8337d">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org94c1c99">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org04327ad">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge4b8ab9">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org9f9c3f7">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf2f4fc7">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1263bd9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org6632a46">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga592f90">2. Read everything</a></li>
|
||||
<li><a href="#orgbf7b8d8">3. Test</a>
|
||||
<li><a href="#orgf5efd12">2. Read everything</a></li>
|
||||
<li><a href="#orgdbf9679">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orge0e9e5f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgf19cd20">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org1e25626">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge9544ed">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgea2c1f5">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgfedb9b5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org3a604fd">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgc28cd9b">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4aaadf8" class="outline-2">
|
||||
<h2 id="org4aaadf8"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org964dc2f" class="outline-2">
|
||||
<h2 id="org964dc2f"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a4ae33" class="outline-3">
|
||||
<h3 id="org9a4ae33"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org31a8618" class="outline-3">
|
||||
<h3 id="org31a8618"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf790ffe" class="outline-3">
|
||||
<h3 id="orgf790ffe"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgfd5053e" class="outline-3">
|
||||
<h3 id="orgfd5053e"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb688e8a" class="outline-3">
|
||||
<h3 id="orgb688e8a"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org5e43c3a" class="outline-3">
|
||||
<h3 id="org5e43c3a"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org942b490" class="outline-4">
|
||||
<h4 id="org942b490"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgd225b0f" class="outline-4">
|
||||
<h4 id="orgd225b0f"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd551653" class="outline-4">
|
||||
<h4 id="orgd551653"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org0dacf28" class="outline-4">
|
||||
<h4 id="org0dacf28"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65271c2" class="outline-4">
|
||||
<h4 id="org65271c2"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org03a3912" class="outline-4">
|
||||
<h4 id="org03a3912"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf01c76a" class="outline-3">
|
||||
<h3 id="orgf01c76a"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org6372cbb" class="outline-3">
|
||||
<h3 id="org6372cbb"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63249c9" class="outline-4">
|
||||
<h4 id="org63249c9"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org5858fd0" class="outline-4">
|
||||
<h4 id="org5858fd0"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd7c715" class="outline-4">
|
||||
<h4 id="orgdd7c715"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org83180d4" class="outline-4">
|
||||
<h4 id="org83180d4"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbff797a" class="outline-4">
|
||||
<h4 id="orgbff797a"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org9e42bed" class="outline-4">
|
||||
<h4 id="org9e42bed"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e9b530" class="outline-4">
|
||||
<h4 id="org1e9b530"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org24b917c" class="outline-4">
|
||||
<h4 id="org24b917c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd327fa" class="outline-4">
|
||||
<h4 id="orgcd327fa"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orga6afc4f" class="outline-4">
|
||||
<h4 id="orga6afc4f"><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">{
|
||||
@ -791,8 +791,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ff636e" class="outline-4">
|
||||
<h4 id="org9ff636e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgabace4e" class="outline-4">
|
||||
<h4 id="orgabace4e"><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">{
|
||||
@ -831,8 +831,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71c5dcf" class="outline-4">
|
||||
<h4 id="org71c5dcf"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org1c54b7f" class="outline-4">
|
||||
<h4 id="org1c54b7f"><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">{
|
||||
@ -871,8 +871,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf71991e" class="outline-4">
|
||||
<h4 id="orgf71991e"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgb9b6021" class="outline-4">
|
||||
<h4 id="orgb9b6021"><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">{
|
||||
@ -911,8 +911,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f51ae5" class="outline-4">
|
||||
<h4 id="org6f51ae5"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org6da4189" class="outline-4">
|
||||
<h4 id="org6da4189"><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">{
|
||||
@ -951,8 +951,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0cc40a" class="outline-4">
|
||||
<h4 id="orgb0cc40a"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgb8c3c28" class="outline-4">
|
||||
<h4 id="orgb8c3c28"><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">{
|
||||
@ -991,8 +991,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dbd0f8" class="outline-4">
|
||||
<h4 id="org8dbd0f8"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org995e8e1" class="outline-4">
|
||||
<h4 id="org995e8e1"><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">{
|
||||
@ -1031,8 +1031,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org170db9e" class="outline-4">
|
||||
<h4 id="org170db9e"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org847c59e" class="outline-4">
|
||||
<h4 id="org847c59e"><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">{
|
||||
@ -1071,8 +1071,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org713efe9" class="outline-4">
|
||||
<h4 id="org713efe9"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org796be8c" class="outline-4">
|
||||
<h4 id="org796be8c"><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">{
|
||||
@ -1111,8 +1111,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8eeaa3" class="outline-4">
|
||||
<h4 id="orgc8eeaa3"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org785e890" class="outline-4">
|
||||
<h4 id="org785e890"><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">{
|
||||
@ -1161,8 +1161,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8f8337d" class="outline-3">
|
||||
<h3 id="org8f8337d"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org94c1c99" class="outline-3">
|
||||
<h3 id="org94c1c99"><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.
|
||||
@ -1188,8 +1188,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04327ad" class="outline-4">
|
||||
<h4 id="org04327ad"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org9f9c3f7" class="outline-4">
|
||||
<h4 id="org9f9c3f7"><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;
|
||||
@ -1212,8 +1212,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4b8ab9" class="outline-4">
|
||||
<h4 id="orge4b8ab9"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgf2f4fc7" class="outline-4">
|
||||
<h4 id="orgf2f4fc7"><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">{
|
||||
@ -1262,12 +1262,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1263bd9" class="outline-3">
|
||||
<h3 id="org1263bd9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org6632a46" class="outline-3">
|
||||
<h3 id="org6632a46"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga592f90" class="outline-2">
|
||||
<h2 id="orga592f90"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgf5efd12" class="outline-2">
|
||||
<h2 id="orgf5efd12"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1348,8 +1348,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf7b8d8" class="outline-2">
|
||||
<h2 id="orgbf7b8d8"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgdbf9679" class="outline-2">
|
||||
<h2 id="orgdbf9679"><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
|
||||
@ -1383,8 +1383,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0e9e5f" class="outline-4">
|
||||
<h4 id="orge0e9e5f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgea2c1f5" class="outline-4">
|
||||
<h4 id="orgea2c1f5"><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>);
|
||||
@ -1402,8 +1402,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf19cd20" class="outline-4">
|
||||
<h4 id="orgf19cd20"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgfedb9b5" class="outline-4">
|
||||
<h4 id="orgfedb9b5"><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>);
|
||||
@ -1443,8 +1443,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e25626" class="outline-4">
|
||||
<h4 id="org1e25626"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org3a604fd" class="outline-4">
|
||||
<h4 id="org3a604fd"><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>);
|
||||
@ -1552,8 +1552,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9544ed" class="outline-4">
|
||||
<h4 id="orge9544ed"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgc28cd9b" class="outline-4">
|
||||
<h4 id="orgc28cd9b"><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>);
|
||||
@ -1581,7 +1581,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:45 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Utility functions</title>
|
||||
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0353b71">1. Matrix operations</a>
|
||||
<li><a href="#orgaec14a5">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgf416f5b">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org934d736">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org45793f2">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org55519d7">1.1.2. C header</a></li>
|
||||
<li><a href="#org8476b0c">1.1.3. Source</a></li>
|
||||
<li><a href="#org495aef9">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org3ab48e9">1.1.2. C header</a></li>
|
||||
<li><a href="#orgbd69dd1">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,18 +348,18 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0353b71" class="outline-2">
|
||||
<h2 id="org0353b71"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgaec14a5" class="outline-2">
|
||||
<h2 id="orgaec14a5"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf416f5b" class="outline-3">
|
||||
<h3 id="orgf416f5b"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org934d736" class="outline-3">
|
||||
<h3 id="org934d736"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</p>
|
||||
|
||||
<table id="org26a15de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org88098f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -424,8 +424,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45793f2" class="outline-4">
|
||||
<h4 id="org45793f2"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org495aef9" class="outline-4">
|
||||
<h4 id="org495aef9"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -439,25 +439,25 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55519d7" class="outline-4">
|
||||
<h4 id="org55519d7"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3ab48e9" class="outline-4">
|
||||
<h4 id="org3ab48e9"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_transpose</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">A</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">lda</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">B</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldb</span> );
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">m</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">n</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">A</span>* <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">lda</span> <span style="color: #a0522d;">int64_t</span>,
|
||||
<span style="color: #228b22;">B</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">ldb</span> <span style="color: #a0522d;">int64_t</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8476b0c" class="outline-4">
|
||||
<h4 id="org8476b0c"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgbd69dd1" class="outline-4">
|
||||
<h4 id="orgbd69dd1"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_transpose_f</span><span style="color: #000000; background-color: #ffffff;">(context, m, n, A, LDA, B, LDB)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:45</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</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>
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<!-- 2022-01-06 Thu 01:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgda6aacd">1. Verificarlo probes</a>
|
||||
<li><a href="#orge45c7da">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org69f84ea">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb610ec9">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org7511555">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgefc2059">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orga87b65c">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd55d0fd">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge5549d8">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgaedfa31">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga5317ef">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgd41e161">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="#orge074016">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org2ea8798">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda6aacd" class="outline-2">
|
||||
<h2 id="orgda6aacd"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orge45c7da" class="outline-2">
|
||||
<h2 id="orge45c7da"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org69f84ea" class="outline-3">
|
||||
<h3 id="org69f84ea"><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-orgd55d0fd" class="outline-3">
|
||||
<h3 id="orgd55d0fd"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb610ec9" class="outline-3">
|
||||
<h3 id="orgb610ec9"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orge5549d8" class="outline-3">
|
||||
<h3 id="orge5549d8"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7511555" class="outline-3">
|
||||
<h3 id="org7511555"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgaedfa31" class="outline-3">
|
||||
<h3 id="orgaedfa31"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefc2059" class="outline-3">
|
||||
<h3 id="orgefc2059"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orga5317ef" class="outline-3">
|
||||
<h3 id="orga5317ef"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga87b65c" class="outline-3">
|
||||
<h3 id="orga87b65c"><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-orgd41e161" class="outline-3">
|
||||
<h3 id="orgd41e161"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge074016" class="outline-2">
|
||||
<h2 id="orge074016"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org2ea8798" class="outline-2">
|
||||
<h2 id="org2ea8798"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 01:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user