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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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<!-- 2021-04-20 Tue 22:01 -->
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<!-- 2021-04-20 Tue 23:58 -->
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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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@ -315,6 +315,7 @@ for the JavaScript code in this tag.
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<li><a href="./qmckl_error.html">Error handling</a></li>
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<li><a href="./qmckl_context.html">Context</a></li>
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<li><a href="./qmckl_memory.html">Memory management</a></li>
|
||||
<li><a href="./qmckl_electron.html">Electrons</a></li>
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<li><a href="./qmckl_ao.html">Atomic Orbitals</a></li>
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<li><a href="./qmckl_distance.html">Inter-particle distances</a></li>
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<li><a href="./test_qmckl.html">Testing</a></li>
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@ -348,7 +349,7 @@ 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: 2021-04-20 Tue 22:01</p>
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<p class="date">Created: 2021-04-20 Tue 23:58</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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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-04-20 Tue 22:01 -->
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<!-- 2021-04-20 Tue 23:58 -->
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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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@ -315,6 +315,7 @@ for the JavaScript code in this tag.
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<li><a href="./qmckl_error.html">Error handling</a></li>
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<li><a href="./qmckl_context.html">Context</a></li>
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<li><a href="./qmckl_memory.html">Memory management</a></li>
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<li><a href="./qmckl_electron.html">Electrons</a></li>
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<li><a href="./qmckl_ao.html">Atomic Orbitals</a></li>
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<li><a href="./qmckl_distance.html">Inter-particle distances</a></li>
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<li><a href="./test_qmckl.html">Testing</a></li>
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@ -348,7 +349,7 @@ 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: 2021-04-20 Tue 22:01</p>
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<p class="date">Created: 2021-04-20 Tue 23:58</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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<!-- 2021-04-20 Tue 22:01 -->
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<!-- 2021-04-20 Tue 23:58 -->
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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="#orgfad701e">1. Using QMCkl</a></li>
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<li><a href="#org666b0a8">2. Developing in QMCkl</a>
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<li><a href="#orgb39614c">1. Using QMCkl</a></li>
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<li><a href="#org47eebb8">2. Developing in QMCkl</a>
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<ul>
|
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<li><a href="#orgc90ef5a">2.1. Literate programming</a></li>
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<li><a href="#orgcd82212">2.2. Source code editing</a></li>
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<li><a href="#orga892df6">2.3. Choice of the programming language</a></li>
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<li><a href="#org91f35ed">2.4. Coding rules</a></li>
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<li><a href="#org4363ef9">2.5. Design of the library</a></li>
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<li><a href="#orgb99ff1c">2.6. Naming conventions</a></li>
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<li><a href="#org33dc21d">2.7. Application programming interface</a></li>
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<li><a href="#org99e6046">2.8. Global state</a></li>
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||||
<li><a href="#org8d8ca42">2.9. Headers</a></li>
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||||
<li><a href="#org813fe30">2.10. Low-level functions</a></li>
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<li><a href="#org0fbd9f2">2.11. High-level functions</a></li>
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<li><a href="#org649b7e0">2.12. Numerical precision</a></li>
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||||
<li><a href="#org83f62db">2.13. Algorithms</a></li>
|
||||
<li><a href="#orge8d85ab">2.1. Literate programming</a></li>
|
||||
<li><a href="#orgc74e2e9">2.2. Source code editing</a></li>
|
||||
<li><a href="#org9c1bc9c">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org48f31ad">2.4. Coding rules</a></li>
|
||||
<li><a href="#org7425b8d">2.5. Design of the library</a></li>
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<li><a href="#org52c4332">2.6. Naming conventions</a></li>
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<li><a href="#orge08eed5">2.7. Application programming interface</a></li>
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<li><a href="#orgde432c6">2.8. Global state</a></li>
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<li><a href="#org1b846e9">2.9. Headers</a></li>
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<li><a href="#org15e7220">2.10. Low-level functions</a></li>
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<li><a href="#orgaf0612e">2.11. High-level functions</a></li>
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<li><a href="#org45c91be">2.12. Numerical precision</a></li>
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<li><a href="#orga3016ce">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-orgfad701e" class="outline-2">
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<h2 id="orgfad701e"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-orgb39614c" class="outline-2">
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<h2 id="orgb39614c"><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 has to be included in C codes when
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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-org666b0a8" class="outline-2">
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<h2 id="org666b0a8"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org47eebb8" class="outline-2">
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<h2 id="org47eebb8"><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-orgc90ef5a" class="outline-3">
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<h3 id="orgc90ef5a"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-orge8d85ab" class="outline-3">
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<h3 id="orge8d85ab"><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-orgcd82212" class="outline-3">
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<h3 id="orgcd82212"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orgc74e2e9" class="outline-3">
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<h3 id="orgc74e2e9"><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-orga892df6" class="outline-3">
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<h3 id="orga892df6"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org9c1bc9c" class="outline-3">
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<h3 id="org9c1bc9c"><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-org91f35ed" class="outline-3">
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<h3 id="org91f35ed"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org48f31ad" class="outline-3">
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<h3 id="org48f31ad"><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-org4363ef9" class="outline-3">
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<h3 id="org4363ef9"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org7425b8d" class="outline-3">
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<h3 id="org7425b8d"><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-orgb99ff1c" class="outline-3">
|
||||
<h3 id="orgb99ff1c"><span class="section-number-3">2.6</span> Naming conventions</h3>
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||||
<div id="outline-container-org52c4332" class="outline-3">
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||||
<h3 id="org52c4332"><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-org33dc21d" class="outline-3">
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||||
<h3 id="org33dc21d"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orge08eed5" class="outline-3">
|
||||
<h3 id="orge08eed5"><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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<div id="outline-container-org99e6046" class="outline-3">
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<h3 id="org99e6046"><span class="section-number-3">2.8</span> Global state</h3>
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<div id="outline-container-orgde432c6" class="outline-3">
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<h3 id="orgde432c6"><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
|
||||
<code>qmckl_context_create</code> function. The <a id="org8da452a">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgf27b1bb">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
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-org8d8ca42" class="outline-3">
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||||
<h3 id="org8d8ca42"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div id="outline-container-org1b846e9" class="outline-3">
|
||||
<h3 id="org1b846e9"><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>*_f_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org813fe30" class="outline-3">
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<h3 id="org813fe30"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-org15e7220" class="outline-3">
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||||
<h3 id="org15e7220"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
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||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -727,14 +727,14 @@ the function call tree (they don't call any other QMCkl function).
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<p>
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||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org8da452a"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgf27b1bb"><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.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fbd9f2" class="outline-3">
|
||||
<h3 id="org0fbd9f2"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgaf0612e" class="outline-3">
|
||||
<h3 id="orgaf0612e"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -747,27 +747,27 @@ temporary storage, to simplify the use of accelerators.
|
||||
<p>
|
||||
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="#org8da452a"><code>context</code></a> variable.
|
||||
the <a href="#orgf27b1bb"><code>context</code></a> variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org649b7e0" class="outline-3">
|
||||
<h3 id="org649b7e0"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org45c91be" class="outline-3">
|
||||
<h3 id="org45c91be"><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="#org8da452a"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#orgf27b1bb"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83f62db" class="outline-3">
|
||||
<h3 id="org83f62db"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orga3016ce" class="outline-3">
|
||||
<h3 id="orga3016ce"><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
|
||||
@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 22:01</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 23:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
261
qmckl_ao.html
261
qmckl_ao.html
@ -3,7 +3,7 @@
|
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-20 Tue 22:01 -->
|
||||
<!-- 2021-04-20 Tue 23:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,53 +333,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgce1522e">1. Context</a>
|
||||
<li><a href="#orgb3c54d6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdcc5b5">1.1. Data structure</a></li>
|
||||
<li><a href="#org258ad60">1.2. Access functions</a></li>
|
||||
<li><a href="#org3e065e2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4da0693">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#org2b96616">1.5. Test</a></li>
|
||||
<li><a href="#org60778e8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfc374b2">1.2. Access functions</a></li>
|
||||
<li><a href="#org949381e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1e1d403">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#orga27fbc0">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bced8c">2. Polynomial part</a>
|
||||
<li><a href="#org2dd3152">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgcba21c7">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org81ef740">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org1bb8b0a">2.1.1. Requirements:</a></li>
|
||||
<li><a href="#org6494fd7">2.1.2. C Header</a></li>
|
||||
<li><a href="#org329019a">2.1.3. Source</a></li>
|
||||
<li><a href="#orga94d462">2.1.4. C interface</a></li>
|
||||
<li><a href="#org59cca8f">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgb0888d8">2.1.6. Test</a></li>
|
||||
<li><a href="#org13ea040">2.1.1. Requirements:</a></li>
|
||||
<li><a href="#orga3db3e5">2.1.2. C Header</a></li>
|
||||
<li><a href="#org2f6a735">2.1.3. Source</a></li>
|
||||
<li><a href="#org0c99fed">2.1.4. C interface</a></li>
|
||||
<li><a href="#orgddba532">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgf14d0f0">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c2ef9a">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org29ed836">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#orgd54ce22">2.2.1. Requirements:</a></li>
|
||||
<li><a href="#orga26f3c4">2.2.2. C Header</a></li>
|
||||
<li><a href="#org22be8b7">2.2.3. Source</a></li>
|
||||
<li><a href="#org2785a0c">2.2.4. C interface</a></li>
|
||||
<li><a href="#org0e8bb66">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org0505231">2.2.6. Test</a></li>
|
||||
<li><a href="#orgd683718">2.2.1. Requirements:</a></li>
|
||||
<li><a href="#orga00f890">2.2.2. C Header</a></li>
|
||||
<li><a href="#org3294b51">2.2.3. Source</a></li>
|
||||
<li><a href="#org9dcaf9c">2.2.4. C interface</a></li>
|
||||
<li><a href="#org1e96c28">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgc4a7ebb">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc487072">3. Radial part</a>
|
||||
<li><a href="#orgbd9787e">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org6a2a1e5">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org2a6851f">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#orgffe9622">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org10af1a6">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd3757be">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org1949806">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4de929">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orgda9c56e">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce1522e" class="outline-2">
|
||||
<h2 id="orgce1522e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb3c54d6" class="outline-2">
|
||||
<h2 id="orgb3c54d6"><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:
|
||||
@ -504,12 +504,11 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdcc5b5" class="outline-3">
|
||||
<h3 id="orgcdcc5b5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org60778e8" class="outline-3">
|
||||
<h3 id="org60778e8"><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_ao_basis_struct</span> {
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">provided</span>;
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>;
|
||||
@ -520,6 +519,7 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">shell_factor</span>;
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">exponent</span> ;
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient</span> ;
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>;
|
||||
} <span style="color: #228b22;">qmckl_ao_basis_struct</span>;
|
||||
</pre>
|
||||
@ -529,13 +529,13 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
The <code>uninitialized</code> integer contains one bit set to one for each
|
||||
initialization function which has not bee called. It becomes equal
|
||||
to zero after all initialization functions have been called. The
|
||||
struct is then initialized and <code>provided == 1</code>.
|
||||
struct is then initialized and <code>provided == true</code>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org258ad60" class="outline-3">
|
||||
<h3 id="org258ad60"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfc374b2" class="outline-3">
|
||||
<h3 id="orgfc374b2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access to scalars copies the values at the passed address, and
|
||||
@ -557,12 +557,12 @@ for array values a pointer to the array is returned.
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int32_t</span> <span style="color: #0000ff;">qmckl_ao_basis_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_ao_basis_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org96ca732"><span style="color: #a020f0;">if</span> ( (ctx->ao_basis.uninitialized & mask) != 0) {
|
||||
<pre class="src src-c" id="orgc57d02b"><span style="color: #a020f0;">if</span> ( (ctx->ao_basis.uninitialized & mask) != 0) {
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
|
||||
}
|
||||
</pre>
|
||||
@ -761,10 +761,10 @@ for array values a pointer to the array is returned.
|
||||
}
|
||||
|
||||
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #0000ff;">qmckl_ao_basis_provided</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_ao_basis_provided</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> 0;
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
@ -777,8 +777,8 @@ for array values a pointer to the array is returned.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e065e2" class="outline-3">
|
||||
<h3 id="org3e065e2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org949381e" class="outline-3">
|
||||
<h3 id="org949381e"><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
|
||||
@ -800,7 +800,7 @@ called. When
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org8277761"><span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<pre class="src src-c" id="org24d06f1"><span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
@ -809,11 +809,8 @@ called. When
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org88e7054">ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
<pre class="src src-c" id="org390e21f">ctx->ao_basis.uninitialized &= ~mask;
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
</pre>
|
||||
@ -839,10 +836,7 @@ called. When
|
||||
ctx->ao_basis.type = t;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -875,10 +869,7 @@ called. When
|
||||
ctx->ao_basis.shell_num = shell_num;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -911,10 +902,7 @@ called. When
|
||||
ctx->ao_basis.prim_num = prim_num;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -962,10 +950,7 @@ called. When
|
||||
ctx->ao_basis.shell_center = new_array;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -1014,10 +999,7 @@ called. When
|
||||
ctx->ao_basis.shell_ang_mom = new_array;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -1066,10 +1048,7 @@ called. When
|
||||
ctx->ao_basis.shell_prim_num = new_array;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -1117,10 +1096,7 @@ called. When
|
||||
ctx->ao_basis.shell_prim_index = new_array;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -1169,10 +1145,7 @@ called. When
|
||||
ctx->ao_basis.shell_factor = new_array;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -1219,10 +1192,7 @@ called. When
|
||||
ctx->ao_basis.exponent = new_array;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -1269,10 +1239,7 @@ called. When
|
||||
ctx->ao_basis.coefficient = new_array;
|
||||
|
||||
ctx->ao_basis.uninitialized &= ~mask;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->ao_basis.uninitialized == 0) {
|
||||
ctx->ao_basis.provided = 1;
|
||||
}
|
||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
@ -1283,10 +1250,10 @@ called. When
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4da0693" class="outline-3">
|
||||
<h3 id="org4da0693"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org1e1d403" class="outline-3">
|
||||
<h3 id="org1e1d403"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<table id="orgdc0c7e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9ca26f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1345,8 +1312,8 @@ called. When
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b96616" class="outline-3">
|
||||
<h3 id="org2b96616"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orga27fbc0" class="outline-3">
|
||||
<h3 id="orga27fbc0"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1383,51 +1350,51 @@ called. When
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_type (context, typ);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_num (context, shell_num);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_prim_num (context, prim_num);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_center (context, shell_center);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_center (context, shell_prim_num);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_exponent (context, exponent);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 0);
|
||||
munit_assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>), ==, 1);
|
||||
<span style="color: #0000ff;">munit_assert</span>(<span style="color: #228b22;">qmckl_ao_basis_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
@ -1435,12 +1402,12 @@ rc = qmckl_set_ao_basis_coefficient (context, coefficient);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bced8c" class="outline-2">
|
||||
<h2 id="org0bced8c"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-org2dd3152" class="outline-2">
|
||||
<h2 id="org2dd3152"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcba21c7" class="outline-3">
|
||||
<h3 id="orgcba21c7"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org81ef740" class="outline-3">
|
||||
<h3 id="org81ef740"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -1452,7 +1419,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgfac4149" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4bfb571" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1510,8 +1477,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bb8b0a" class="outline-4">
|
||||
<h4 id="org1bb8b0a"><span class="section-number-4">2.1.1</span> Requirements:</h4>
|
||||
<div id="outline-container-org13ea040" class="outline-4">
|
||||
<h4 id="org13ea040"><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>
|
||||
@ -1524,8 +1491,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6494fd7" class="outline-4">
|
||||
<h4 id="org6494fd7"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-orga3db3e5" class="outline-4">
|
||||
<h4 id="orga3db3e5"><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_ao_power</span> (
|
||||
@ -1540,8 +1507,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org329019a" class="outline-4">
|
||||
<h4 id="org329019a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2f6a735" class="outline-4">
|
||||
<h4 id="org2f6a735"><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: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
||||
@ -1592,15 +1559,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga94d462" class="outline-4">
|
||||
<h4 id="orga94d462"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org0c99fed" class="outline-4">
|
||||
<h4 id="org0c99fed"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org59cca8f" class="outline-4">
|
||||
<h4 id="org59cca8f"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgddba532" class="outline-4">
|
||||
<h4 id="orgddba532"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0888d8" class="outline-4">
|
||||
<h4 id="orgb0888d8"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgf14d0f0" class="outline-4">
|
||||
<h4 id="orgf14d0f0"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -1651,8 +1618,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c2ef9a" class="outline-3">
|
||||
<h3 id="org7c2ef9a"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org29ed836" class="outline-3">
|
||||
<h3 id="org29ed836"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -1697,7 +1664,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org9c19ab3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b82b7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,8 +1743,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd54ce22" class="outline-4">
|
||||
<h4 id="orgd54ce22"><span class="section-number-4">2.2.1</span> Requirements:</h4>
|
||||
<div id="outline-container-orgd683718" class="outline-4">
|
||||
<h4 id="orgd683718"><span class="section-number-4">2.2.1</span> Requirements:</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1802,8 +1769,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga26f3c4" class="outline-4">
|
||||
<h4 id="orga26f3c4"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-orga00f890" class="outline-4">
|
||||
<h4 id="orga00f890"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (
|
||||
@ -1821,8 +1788,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22be8b7" class="outline-4">
|
||||
<h4 id="org22be8b7"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org3294b51" class="outline-4">
|
||||
<h4 id="org3294b51"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<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_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
|
||||
@ -1957,16 +1924,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2785a0c" class="outline-4">
|
||||
<h4 id="org2785a0c"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org9dcaf9c" class="outline-4">
|
||||
<h4 id="org9dcaf9c"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e8bb66" class="outline-4">
|
||||
<h4 id="org0e8bb66"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org1e96c28" class="outline-4">
|
||||
<h4 id="org1e96c28"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0505231" class="outline-4">
|
||||
<h4 id="org0505231"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-orgc4a7ebb" class="outline-4">
|
||||
<h4 id="orgc4a7ebb"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -2071,12 +2038,12 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc487072" class="outline-2">
|
||||
<h2 id="orgc487072"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgbd9787e" class="outline-2">
|
||||
<h2 id="orgbd9787e"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6a2a1e5" class="outline-3">
|
||||
<h3 id="org6a2a1e5"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org10af1a6" class="outline-3">
|
||||
<h3 id="org10af1a6"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -2308,21 +2275,21 @@ Requirements :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a6851f" class="outline-3">
|
||||
<h3 id="org2a6851f"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-orgd3757be" class="outline-3">
|
||||
<h3 id="orgd3757be"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffe9622" class="outline-3">
|
||||
<h3 id="orgffe9622"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-org1949806" class="outline-3">
|
||||
<h3 id="org1949806"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge4de929" class="outline-2">
|
||||
<h2 id="orge4de929"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgda9c56e" class="outline-2">
|
||||
<h2 id="orgda9c56e"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 22:01</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 23:58</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>
|
||||
<!-- 2021-04-20 Tue 22:01 -->
|
||||
<!-- 2021-04-20 Tue 23:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org322e8fc">1. Context handling</a>
|
||||
<li><a href="#org9e8a41d">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org294f8f8">1.1. Data structure</a></li>
|
||||
<li><a href="#org17e1518">1.2. Creation</a></li>
|
||||
<li><a href="#org2b8cb32">1.3. Locking</a></li>
|
||||
<li><a href="#org7f12f56">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org5b36e75">1.5. Destroy</a></li>
|
||||
<li><a href="#org7335c59">1.1. Data structure</a></li>
|
||||
<li><a href="#org4f826ba">1.2. Creation</a></li>
|
||||
<li><a href="#org6dee257">1.3. Locking</a></li>
|
||||
<li><a href="#org76914bc">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6332f28">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org322e8fc" class="outline-2">
|
||||
<h2 id="org322e8fc"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org9e8a41d" class="outline-2">
|
||||
<h2 id="org9e8a41d"><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="orge926044"><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="org93f9d9c"><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>
|
||||
@ -356,12 +356,18 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org294f8f8" class="outline-3">
|
||||
<h3 id="org294f8f8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7335c59" class="outline-3">
|
||||
<h3 id="org7335c59"><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
|
||||
to be recomputed. The date is incremented when the electron
|
||||
coordinates are updated.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org17e1518">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org5b36e75">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org7f12f56">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org4f826ba">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org6332f28">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org76914bc">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -410,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17e1518" class="outline-3">
|
||||
<h3 id="org17e1518"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org4f826ba" class="outline-3">
|
||||
<h3 id="org4f826ba"><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.
|
||||
@ -462,6 +468,7 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
ctx->numprec.range = QMCKL_DEFAULT_RANGE;
|
||||
|
||||
ctx->ao_basis.uninitialized = (1 << 10) - 1;
|
||||
ctx->electron.uninitialized = (1 << 4) - 1;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate qmckl_memory_struct </span>*/
|
||||
{
|
||||
@ -484,8 +491,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2b8cb32" class="outline-3">
|
||||
<h3 id="org2b8cb32"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org6dee257" class="outline-3">
|
||||
<h3 id="org6dee257"><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
|
||||
@ -530,8 +537,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f12f56" class="outline-3">
|
||||
<h3 id="org7f12f56"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org76914bc" class="outline-3">
|
||||
<h3 id="org76914bc"><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
|
||||
@ -579,8 +586,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5b36e75" class="outline-3">
|
||||
<h3 id="org5b36e75"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org6332f28" class="outline-3">
|
||||
<h3 id="org6332f28"><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.
|
||||
@ -634,7 +641,7 @@ 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: 2021-04-20 Tue 22:01</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 23:58</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>
|
||||
<!-- 2021-04-20 Tue 22:01 -->
|
||||
<!-- 2021-04-20 Tue 23:58 -->
|
||||
<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>
|
||||
@ -333,14 +333,14 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6d00580">1. Squared distance</a>
|
||||
<li><a href="#org62a68b4">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf62fddd">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org30b8871">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9acdf00">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd54da10">1.1.2. C header</a></li>
|
||||
<li><a href="#org2fdb853">1.1.3. Source</a></li>
|
||||
<li><a href="#orgea3b568">1.1.4. Performance</a></li>
|
||||
<li><a href="#org34295a8">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org27aa0e5">1.1.2. C header</a></li>
|
||||
<li><a href="#org6fad75c">1.1.3. Source</a></li>
|
||||
<li><a href="#org64a84ab">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -349,12 +349,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d00580" class="outline-2">
|
||||
<h2 id="org6d00580"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org62a68b4" class="outline-2">
|
||||
<h2 id="org62a68b4"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf62fddd" class="outline-3">
|
||||
<h3 id="orgf62fddd"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org30b8871" class="outline-3">
|
||||
<h3 id="org30b8871"><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
|
||||
@ -367,7 +367,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org8266f3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org512ec46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -460,8 +460,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9acdf00" class="outline-4">
|
||||
<h4 id="org9acdf00"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org34295a8" class="outline-4">
|
||||
<h4 id="org34295a8"><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>
|
||||
@ -479,8 +479,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd54da10" class="outline-4">
|
||||
<h4 id="orgd54da10"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org27aa0e5" class="outline-4">
|
||||
<h4 id="org27aa0e5"><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> (
|
||||
@ -500,8 +500,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fdb853" class="outline-4">
|
||||
<h4 id="org2fdb853"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org6fad75c" class="outline-4">
|
||||
<h4 id="org6fad75c"><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_distance_sq_f</span><span style="color: #000000; background-color: #ffffff;">(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)</span>
|
||||
@ -634,8 +634,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea3b568" class="outline-4">
|
||||
<h4 id="orgea3b568"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org64a84ab" class="outline-4">
|
||||
<h4 id="org64a84ab"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -648,7 +648,7 @@ transposed.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 22:01</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 23:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
864
qmckl_electron.html
Normal file
864
qmckl_electron.html
Normal file
@ -0,0 +1,864 @@
|
||||
<?xml version="1.0" encoding="utf-8"?>
|
||||
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN"
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-20 Tue 23:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
<meta name="generator" content="Org mode" />
|
||||
<meta name="author" content="TREX CoE" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center;
|
||||
margin-bottom: .2em; }
|
||||
.subtitle { text-align: center;
|
||||
font-size: medium;
|
||||
font-weight: bold;
|
||||
margin-top:0; }
|
||||
.todo { font-family: monospace; color: red; }
|
||||
.done { font-family: monospace; color: green; }
|
||||
.priority { font-family: monospace; color: orange; }
|
||||
.tag { background-color: #eee; font-family: monospace;
|
||||
padding: 2px; font-size: 80%; font-weight: normal; }
|
||||
.timestamp { color: #bebebe; }
|
||||
.timestamp-kwd { color: #5f9ea0; }
|
||||
.org-right { margin-left: auto; margin-right: 0px; text-align: right; }
|
||||
.org-left { margin-left: 0px; margin-right: auto; text-align: left; }
|
||||
.org-center { margin-left: auto; margin-right: auto; text-align: center; }
|
||||
.underline { text-decoration: underline; }
|
||||
#postamble p, #preamble p { font-size: 90%; margin: .2em; }
|
||||
p.verse { margin-left: 3%; }
|
||||
pre {
|
||||
border: 1px solid #ccc;
|
||||
box-shadow: 3px 3px 3px #eee;
|
||||
padding: 8pt;
|
||||
font-family: monospace;
|
||||
overflow: auto;
|
||||
margin: 1.2em;
|
||||
}
|
||||
pre.src {
|
||||
position: relative;
|
||||
overflow: visible;
|
||||
padding-top: 1.2em;
|
||||
}
|
||||
pre.src:before {
|
||||
display: none;
|
||||
position: absolute;
|
||||
background-color: white;
|
||||
top: -10px;
|
||||
right: 10px;
|
||||
padding: 3px;
|
||||
border: 1px solid black;
|
||||
}
|
||||
pre.src:hover:before { display: inline;}
|
||||
/* Languages per Org manual */
|
||||
pre.src-asymptote:before { content: 'Asymptote'; }
|
||||
pre.src-awk:before { content: 'Awk'; }
|
||||
pre.src-C:before { content: 'C'; }
|
||||
/* pre.src-C++ doesn't work in CSS */
|
||||
pre.src-clojure:before { content: 'Clojure'; }
|
||||
pre.src-css:before { content: 'CSS'; }
|
||||
pre.src-D:before { content: 'D'; }
|
||||
pre.src-ditaa:before { content: 'ditaa'; }
|
||||
pre.src-dot:before { content: 'Graphviz'; }
|
||||
pre.src-calc:before { content: 'Emacs Calc'; }
|
||||
pre.src-emacs-lisp:before { content: 'Emacs Lisp'; }
|
||||
pre.src-fortran:before { content: 'Fortran'; }
|
||||
pre.src-gnuplot:before { content: 'gnuplot'; }
|
||||
pre.src-haskell:before { content: 'Haskell'; }
|
||||
pre.src-hledger:before { content: 'hledger'; }
|
||||
pre.src-java:before { content: 'Java'; }
|
||||
pre.src-js:before { content: 'Javascript'; }
|
||||
pre.src-latex:before { content: 'LaTeX'; }
|
||||
pre.src-ledger:before { content: 'Ledger'; }
|
||||
pre.src-lisp:before { content: 'Lisp'; }
|
||||
pre.src-lilypond:before { content: 'Lilypond'; }
|
||||
pre.src-lua:before { content: 'Lua'; }
|
||||
pre.src-matlab:before { content: 'MATLAB'; }
|
||||
pre.src-mscgen:before { content: 'Mscgen'; }
|
||||
pre.src-ocaml:before { content: 'Objective Caml'; }
|
||||
pre.src-octave:before { content: 'Octave'; }
|
||||
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</head>
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<body>
|
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<div id="org-div-home-and-up">
|
||||
<a accesskey="h" href=""> UP </a>
|
||||
|
|
||||
<a accesskey="H" href="index.html"> HOME </a>
|
||||
</div><div id="content">
|
||||
<h1 class="title">Electrons</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2455186">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1e9966c">1.1. Data structure</a></li>
|
||||
<li><a href="#org56d1b48">1.2. Access functions</a></li>
|
||||
<li><a href="#org9d8f7a7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6f9778d">1.4. Test</a></li>
|
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|
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</li>
|
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|
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|
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</div>
|
||||
|
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<div id="outline-container-org2455186" class="outline-2">
|
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<h2 id="org2455186"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
</p>
|
||||
|
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
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|
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|
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|
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|
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|
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|
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<col class="org-left" />
|
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</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>date</code></td>
|
||||
<td class="org-left">uint64<sub>t</sub></td>
|
||||
<td class="org-left">Last modification date of the coordinates</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>uninitialized</code></td>
|
||||
<td class="org-left">int32<sub>t</sub></td>
|
||||
<td class="org-left">Keeps bit set for uninitialized data</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>num</code></td>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">Total number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>up_num</code></td>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">Number of up-spin electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>down_num</code></td>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">Number of down-spin electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>walk_num</code></td>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>provided</code></td>
|
||||
<td class="org-left">bool</td>
|
||||
<td class="org-left">If true, <code>electron</code> is valid</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>coord_new</code></td>
|
||||
<td class="org-left">double[walk<sub>num</sub>][3][num]</td>
|
||||
<td class="org-left">New set of electron coordinates</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>coord_old</code></td>
|
||||
<td class="org-left">double[walk<sub>num</sub>][3][num]</td>
|
||||
<td class="org-left">Old set of electron coordinates</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e9966c" class="outline-3">
|
||||
<h3 id="org1e9966c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_old</span>;
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
||||
} <span style="color: #228b22;">qmckl_electron_struct</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
The <code>uninitialized</code> integer contains one bit set to one for each
|
||||
initialization function which has not bee called. It becomes equal
|
||||
to zero after all initialization functions have been called. The
|
||||
struct is then initialized and <code>provided == true</code>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56d1b48" class="outline-3">
|
||||
<h3 id="org56d1b48"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access to scalars copies the values at the passed address, and
|
||||
for array values a pointer to the array is returned.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #0000ff;">qmckl_get_electron_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #0000ff;">qmckl_get_electron_up_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #0000ff;">qmckl_get_electron_down_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #0000ff;">qmckl_get_electron_walk_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_get_electron_coord_new</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_get_electron_coord_old</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_electron_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orga4faa6c"><span style="color: #a020f0;">if</span> ( (ctx->electron.uninitialized & mask) != 0) {
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #0000ff;">qmckl_get_electron_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">char</span>) 0;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">mask</span> = 1;
|
||||
|
||||
<span style="color: #a020f0;">if</span> ( (ctx->electron.uninitialized & mask) != 0) {
|
||||
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">int64_t</span>) 0;
|
||||
}
|
||||
|
||||
assert (ctx->electron.num > (<span style="color: #228b22;">int64_t</span>) 0);
|
||||
<span style="color: #a020f0;">return</span> ctx->electron.num;
|
||||
}
|
||||
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #0000ff;">qmckl_get_electron_up_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">int64_t</span>) 0;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">mask</span> = 1 << 1;
|
||||
|
||||
<span style="color: #a020f0;">if</span> ( (ctx->electron.uninitialized & mask) != 0) {
|
||||
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">int64_t</span>) 0;
|
||||
}
|
||||
|
||||
assert (ctx->electron.up_num > (<span style="color: #228b22;">int64_t</span>) 0);
|
||||
<span style="color: #a020f0;">return</span> ctx->electron.up_num;
|
||||
}
|
||||
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #0000ff;">qmckl_get_electron_down_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">int64_t</span>) 0;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">mask</span> = 1 << 2;
|
||||
|
||||
<span style="color: #a020f0;">if</span> ( (ctx->electron.uninitialized & mask) != 0) {
|
||||
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">int64_t</span>) 0;
|
||||
}
|
||||
|
||||
assert (ctx->electron.down_num >= (<span style="color: #228b22;">int64_t</span>) 0);
|
||||
<span style="color: #a020f0;">return</span> ctx->electron.down_num;
|
||||
}
|
||||
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #0000ff;">qmckl_get_electron_walk_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">int64_t</span>) 0;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">mask</span> = 1 << 3;
|
||||
|
||||
<span style="color: #a020f0;">if</span> ( (ctx->electron.uninitialized & mask) != 0) {
|
||||
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">int64_t</span>) 0;
|
||||
}
|
||||
|
||||
assert (ctx->electron.walk_num > (<span style="color: #228b22;">int64_t</span>) 0);
|
||||
<span style="color: #a020f0;">return</span> ctx->electron.walk_num;
|
||||
}
|
||||
|
||||
|
||||
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_electron_provided</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
<span style="color: #a020f0;">return</span> ctx->electron.provided;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d8f7a7" class="outline-3">
|
||||
<h3 id="org9d8f7a7"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
following functions need to be called. When the data structure is
|
||||
initialized, the <code>coord_new</code> and <code>coord_old</code> arrays are both allocated.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_num</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;">up_num</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_walk_num</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: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_coord</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>);
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org1e94143"><span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org52b69a4">ctx->electron.uninitialized &= ~mask;
|
||||
ctx->electron.provided = (ctx->electron.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->electron.provided) {
|
||||
<span style="color: #a020f0;">if</span> (ctx->electron.coord_new != <span style="color: #008b8b;">NULL</span>) {
|
||||
qmckl_free(context, ctx->electron.coord_new);
|
||||
ctx->electron.coord_new = <span style="color: #008b8b;">NULL</span>;
|
||||
}
|
||||
<span style="color: #a020f0;">if</span> (ctx->electron.coord_old != <span style="color: #008b8b;">NULL</span>) {
|
||||
qmckl_free(context, ctx->electron.coord_old);
|
||||
ctx->electron.coord_old = <span style="color: #008b8b;">NULL</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->electron.num * ctx->electron.walk_num * 3 * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
<span style="color: #a020f0;">if</span> (coord_new == <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_num"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
ctx->electron.coord_new = coord_new;
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_old</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
<span style="color: #a020f0;">if</span> (coord_old == <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_num"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
ctx->electron.coord_old = coord_old;
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
To set the number of electrons, we give the number of up-spin and
|
||||
down-spin electrons to the context.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_num</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;">up_num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>) {
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (up_num <= 0) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_num"</span>,
|
||||
<span style="color: #8b2252;">"up_num <= 0"</span>);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">if</span> (down_num <= 0) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_3,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_num"</span>,
|
||||
<span style="color: #8b2252;">"down_num <= 0"</span>);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">mask</span> = (1 << 3) -1;
|
||||
|
||||
ctx->electron.up_num = up_num;
|
||||
ctx->electron.down_num = down_num;
|
||||
ctx->electron.num = up_num + down_num;
|
||||
|
||||
ctx->electron.uninitialized &= ~mask;
|
||||
ctx->electron.provided = (ctx->electron.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->electron.provided) {
|
||||
<span style="color: #a020f0;">if</span> (ctx->electron.coord_new != <span style="color: #008b8b;">NULL</span>) {
|
||||
qmckl_free(context, ctx->electron.coord_new);
|
||||
ctx->electron.coord_new = <span style="color: #008b8b;">NULL</span>;
|
||||
}
|
||||
<span style="color: #a020f0;">if</span> (ctx->electron.coord_old != <span style="color: #008b8b;">NULL</span>) {
|
||||
qmckl_free(context, ctx->electron.coord_old);
|
||||
ctx->electron.coord_old = <span style="color: #008b8b;">NULL</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->electron.num * ctx->electron.walk_num * 3 * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
<span style="color: #a020f0;">if</span> (coord_new == <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_num"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
ctx->electron.coord_new = coord_new;
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_old</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
<span style="color: #a020f0;">if</span> (coord_old == <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_num"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
ctx->electron.coord_old = coord_old;
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
|
||||
<p>
|
||||
Then, we set the number of walkers:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_walk_num</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;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (walk_num <= 0) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_walk_num"</span>,
|
||||
<span style="color: #8b2252;">"walk_num <= 0"</span>);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">mask</span> = 1 << 3;
|
||||
ctx->electron.walk_num = walk_num;
|
||||
|
||||
ctx->electron.uninitialized &= ~mask;
|
||||
ctx->electron.provided = (ctx->electron.uninitialized == 0);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ctx->electron.provided) {
|
||||
<span style="color: #a020f0;">if</span> (ctx->electron.coord_new != <span style="color: #008b8b;">NULL</span>) {
|
||||
qmckl_free(context, ctx->electron.coord_new);
|
||||
ctx->electron.coord_new = <span style="color: #008b8b;">NULL</span>;
|
||||
}
|
||||
<span style="color: #a020f0;">if</span> (ctx->electron.coord_old != <span style="color: #008b8b;">NULL</span>) {
|
||||
qmckl_free(context, ctx->electron.coord_old);
|
||||
ctx->electron.coord_old = <span style="color: #008b8b;">NULL</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->electron.num * ctx->electron.walk_num * 3 * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
<span style="color: #a020f0;">if</span> (coord_new == <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_num"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
ctx->electron.coord_new = coord_new;
|
||||
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_old</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
||||
<span style="color: #a020f0;">if</span> (coord_old == <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_num"</span>,
|
||||
<span style="color: #008b8b;">NULL</span>);
|
||||
}
|
||||
ctx->electron.coord_old = coord_old;
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
|
||||
<p>
|
||||
The following function sets the electron coordinates of all the
|
||||
walkers. When this is done, the pointers to the old and new sets
|
||||
of coordinates are swapped, and the new coordinates are
|
||||
overwritten.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_coord</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>) {
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span> = qmckl_get_electron_num(context);
|
||||
<span style="color: #a020f0;">if</span> (num == 0L) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_coord"</span>,
|
||||
<span style="color: #8b2252;">"num is not set"</span>);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span> = qmckl_get_electron_walk_num(context);
|
||||
<span style="color: #a020f0;">if</span> (walk_num == 0L) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
<span style="color: #8b2252;">"qmckl_set_electron_coord"</span>,
|
||||
<span style="color: #8b2252;">"walk_num is not set"</span>);
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">If num and walk_num are set, the arrays should be allocated </span>*/
|
||||
assert (ctx->electron.coord_old != <span style="color: #008b8b;">NULL</span>);
|
||||
assert (ctx->electron.coord_new != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
/* <span style="color: #b22222;">Increment the date of the context </span>*/
|
||||
ctx->date += 1UL;
|
||||
|
||||
/* <span style="color: #b22222;">Swap pointers </span>*/
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">swap</span>;
|
||||
swap = ctx->electron.coord_old;
|
||||
ctx->electron.coord_old = ctx->electron.coord_new;
|
||||
ctx->electron.coord_new = swap;
|
||||
|
||||
memcpy(ctx->electron.coord_new, coord, walk_num * num * 3 * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
||||
ctx->electron.date = ctx->date;
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f9778d" class="outline-3">
|
||||
<h3 id="org6f9778d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">up_num</span> ((<span style="color: #228b22;">int64_t</span>) 3)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">down_num</span> ((<span style="color: #228b22;">int64_t</span>) 2)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">walk_num</span> ((<span style="color: #228b22;">int64_t</span>) 2)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">num</span> (up_num+down_num)
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">coord</span>[walk_num*3*num] =
|
||||
{ 7.303633091022677881e+00, 1.375868694453235719e+01, 1.167371490471771217e-01,
|
||||
4.547755371567960836e+00, 3.245907105524011182e+00, 2.410764357550297110e-01,
|
||||
5.932816068137344523e+00, 1.491671465549257469e+01, 3.825374039119375236e-01,
|
||||
7.347336142660052083e+00, 1.341946976062362129e+00, 1.648917914228352322e+00,
|
||||
5.735221530102248444e+00, 1.064667491680036271e+01, 4.227201772236627297e-01,
|
||||
8.099550978782254163e+00, 6.861498941099086757e+00, 4.015884841159429036e-02,
|
||||
1.014757367558326173e+01, 5.219335322173662917e+00, 5.037004126899931322e-02,
|
||||
1.484094322159507051e+01, 9.777903829455864226e+00, 5.243007994024882767e-02,
|
||||
9.081723054990456845e+00, 5.499568496038920173e+00, 2.910446438899221347e-02,
|
||||
2.583154239492383653e+00, 1.442282811294904432e+00, 6.387191629878670451e-02 };
|
||||
|
||||
/* <span style="color: #b22222;">--- </span>*/
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||
|
||||
munit_assert(!qmckl_electron_provided(context));
|
||||
|
||||
rc = qmckl_set_electron_num (context, up_num, down_num);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert(!qmckl_electron_provided(context));
|
||||
|
||||
rc = qmckl_set_electron_walk_num (context, walk_num);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">munit_assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
|
||||
rc = qmckl_set_electron_coord (context, coord);
|
||||
<span style="color: #0000ff;">munit_assert_int64</span>(rc, ==, QMCKL_SUCCESS);
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 23:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
</html>
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-20 Tue 22:01 -->
|
||||
<!-- 2021-04-20 Tue 23:58 -->
|
||||
<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>
|
||||
@ -311,18 +311,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6298949"></a></li>
|
||||
<li><a href="#org7d7c090">1. Decoding errors</a></li>
|
||||
<li><a href="#orged55d75">2. Data structure in context</a></li>
|
||||
<li><a href="#org213eefa">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgf2919cf">4. Failing</a></li>
|
||||
<li><a href="#org23dd132"></a></li>
|
||||
<li><a href="#org44aab7c">1. Decoding errors</a></li>
|
||||
<li><a href="#orgba180ac">2. Data structure in context</a></li>
|
||||
<li><a href="#org9a6b881">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgcd0b520">4. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6298949" class="outline-2">
|
||||
<h2 id="org6298949"></h2>
|
||||
<div class="outline-text-2" id="text-org6298949">
|
||||
<div id="outline-container-org23dd132" class="outline-2">
|
||||
<h2 id="org23dd132"></h2>
|
||||
<div class="outline-text-2" id="text-org23dd132">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -333,7 +333,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgbc1078d"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="org0076dbf"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -350,7 +350,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgc6473bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41ed754" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -480,8 +480,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d7c090" class="outline-2">
|
||||
<h2 id="org7d7c090"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org44aab7c" class="outline-2">
|
||||
<h2 id="org44aab7c"><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
|
||||
@ -575,8 +575,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged55d75" class="outline-2">
|
||||
<h2 id="orged55d75"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgba180ac" class="outline-2">
|
||||
<h2 id="orgba180ac"><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
|
||||
@ -599,8 +599,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org213eefa" class="outline-2">
|
||||
<h2 id="org213eefa"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org9a6b881" class="outline-2">
|
||||
<h2 id="org9a6b881"><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>.
|
||||
@ -646,8 +646,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2919cf" class="outline-2">
|
||||
<h2 id="orgf2919cf"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-orgcd0b520" class="outline-2">
|
||||
<h2 id="orgcd0b520"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -710,7 +710,7 @@ 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: 2021-04-20 Tue 22:01</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 23:58</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>
|
||||
<!-- 2021-04-20 Tue 22:01 -->
|
||||
<!-- 2021-04-20 Tue 23:58 -->
|
||||
<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="#orgbe3847d">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org72f037a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7b74e31">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org26c1d31">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgb057496">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgbc14e37">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe3847d" class="outline-2">
|
||||
<h2 id="orgbe3847d"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org26c1d31" class="outline-2">
|
||||
<h2 id="org26c1d31"><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-org72f037a" class="outline-2">
|
||||
<h2 id="org72f037a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgb057496" class="outline-2">
|
||||
<h2 id="orgb057496"><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-org7b74e31" class="outline-2">
|
||||
<h2 id="org7b74e31"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgbc14e37" class="outline-2">
|
||||
<h2 id="orgbc14e37"><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: 2021-04-20 Tue 22:01</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 23:58</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>
|
||||
<!-- 2021-04-20 Tue 22:01 -->
|
||||
<!-- 2021-04-20 Tue 23:58 -->
|
||||
<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="#org648ec29">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org278a6b5">2. Precision</a></li>
|
||||
<li><a href="#orgade5a74">3. Range</a></li>
|
||||
<li><a href="#orgb04ac39">4. Helper functions</a></li>
|
||||
<li><a href="#orgf2b7ae8">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org38430c1">2. Precision</a></li>
|
||||
<li><a href="#org2df1b99">3. Range</a></li>
|
||||
<li><a href="#org40f397b">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org648ec29" class="outline-2">
|
||||
<h2 id="org648ec29"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgf2b7ae8" class="outline-2">
|
||||
<h2 id="orgf2b7ae8"><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="org92a550e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22dbc5d" 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-org278a6b5" class="outline-2">
|
||||
<h2 id="org278a6b5"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org38430c1" class="outline-2">
|
||||
<h2 id="org38430c1"><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-orgade5a74" class="outline-2">
|
||||
<h2 id="orgade5a74"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org2df1b99" class="outline-2">
|
||||
<h2 id="org2df1b99"><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-orgb04ac39" class="outline-2">
|
||||
<h2 id="orgb04ac39"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org40f397b" class="outline-2">
|
||||
<h2 id="org40f397b"><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: 2021-04-20 Tue 22:01</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 23:58</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>
|
||||
<!-- 2021-04-20 Tue 22:01 -->
|
||||
<!-- 2021-04-20 Tue 23:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Testing</title>
|
||||
@ -311,7 +311,7 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 22:01</p>
|
||||
<p class="date">Created: 2021-04-20 Tue 23:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user