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qmckl.html
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qmckl.html
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
|
||||
<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="#org5db4f1f">1. Installing QMCkl</a>
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||||
<li><a href="#org40c887e">1. Installing QMCkl</a>
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||||
<ul>
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||||
<li><a href="#orga605055">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgcecc9a7">1.2. Installing from the source repository (for developers)</a></li>
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||||
<li><a href="#orgc9b70e1">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org8b50489">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orga931c3b">2. Using QMCkl</a></li>
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||||
<li><a href="#org7e0ad4c">3. Developing in QMCkl</a>
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||||
<li><a href="#org8b83812">2. Using QMCkl</a></li>
|
||||
<li><a href="#org4603ea7">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgb443893">3.1. Literate programming</a></li>
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||||
<li><a href="#orgb664ab3">3.2. Source code editing</a></li>
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||||
<li><a href="#org42f8d39">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orga8d2396">3.4. Coding rules</a></li>
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<li><a href="#org445bc75">3.5. Design of the library</a></li>
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<li><a href="#org0c7179e">3.6. Naming conventions</a></li>
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||||
<li><a href="#org1ccabd1">3.7. Application programming interface</a></li>
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||||
<li><a href="#orge33f358">3.8. Global state</a></li>
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||||
<li><a href="#org11c49eb">3.9. Headers</a></li>
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||||
<li><a href="#org7f061d9">3.10. Low-level functions</a></li>
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||||
<li><a href="#org2958357">3.11. High-level functions</a></li>
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||||
<li><a href="#org33c6623">3.12. Numerical precision</a></li>
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<li><a href="#org1994d66">3.13. Algorithms</a></li>
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||||
<li><a href="#orga2491a6">3.1. Literate programming</a></li>
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<li><a href="#org35295a5">3.2. Source code editing</a></li>
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||||
<li><a href="#orgeca0406">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org2d6d0f3">3.4. Coding rules</a></li>
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||||
<li><a href="#orgf52d56e">3.5. Design of the library</a></li>
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||||
<li><a href="#orgf7214cb">3.6. Naming conventions</a></li>
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<li><a href="#org2cc6602">3.7. Application programming interface</a></li>
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<li><a href="#orga25c005">3.8. Global state</a></li>
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<li><a href="#org009125d">3.9. Headers</a></li>
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||||
<li><a href="#orgce1f66f">3.10. Low-level functions</a></li>
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<li><a href="#orga629560">3.11. High-level functions</a></li>
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<li><a href="#orge11f3d0">3.12. Numerical precision</a></li>
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<li><a href="#org84b66b8">3.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-org5db4f1f" class="outline-2">
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||||
<h2 id="org5db4f1f"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div id="outline-container-org40c887e" class="outline-2">
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<h2 id="org40c887e"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</div>
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<div id="outline-container-orga605055" class="outline-3">
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<h3 id="orga605055"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div id="outline-container-orgc9b70e1" class="outline-3">
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||||
<h3 id="orgc9b70e1"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-orgcecc9a7" class="outline-3">
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<h3 id="orgcecc9a7"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org8b50489" class="outline-3">
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||||
<h3 id="org8b50489"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div class="outline-text-3" id="text-1-2">
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<p>
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To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-orga931c3b" class="outline-2">
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<h2 id="orga931c3b"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org8b83812" class="outline-2">
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||||
<h2 id="org8b83812"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-org7e0ad4c" class="outline-2">
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<h2 id="org7e0ad4c"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org4603ea7" class="outline-2">
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||||
<h2 id="org4603ea7"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div class="outline-text-2" id="text-3">
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</div>
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<div id="outline-container-orgb443893" class="outline-3">
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<h3 id="orgb443893"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orga2491a6" class="outline-3">
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<h3 id="orga2491a6"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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<p>
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In a traditional source code, most of the lines of source files of a program
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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-orgb664ab3" class="outline-3">
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<h3 id="orgb664ab3"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org35295a5" class="outline-3">
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<h3 id="org35295a5"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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</div>
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</div>
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<div id="outline-container-org42f8d39" class="outline-3">
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<h3 id="org42f8d39"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgeca0406" class="outline-3">
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<h3 id="orgeca0406"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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||||
</div>
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||||
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<div id="outline-container-orga8d2396" class="outline-3">
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<h3 id="orga8d2396"><span class="section-number-3">3.4</span> Coding rules</h3>
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<div id="outline-container-org2d6d0f3" class="outline-3">
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<h3 id="org2d6d0f3"><span class="section-number-3">3.4</span> Coding rules</h3>
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<div class="outline-text-3" id="text-3-4">
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<p>
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The authors should follow the recommendations of the C99
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@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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</div>
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</div>
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<div id="outline-container-org445bc75" class="outline-3">
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<h3 id="org445bc75"><span class="section-number-3">3.5</span> Design of the library</h3>
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<div id="outline-container-orgf52d56e" class="outline-3">
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||||
<h3 id="orgf52d56e"><span class="section-number-3">3.5</span> Design of the library</h3>
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<div class="outline-text-3" id="text-3-5">
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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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@ -637,8 +637,8 @@ functions (see below).
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</div>
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</div>
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<div id="outline-container-org0c7179e" class="outline-3">
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<h3 id="org0c7179e"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<div id="outline-container-orgf7214cb" class="outline-3">
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||||
<h3 id="orgf7214cb"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<div class="outline-text-3" id="text-3-6">
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<p>
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -659,8 +659,8 @@ form is allowed.
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</div>
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||||
</div>
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||||
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<div id="outline-container-org1ccabd1" class="outline-3">
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||||
<h3 id="org1ccabd1"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div id="outline-container-org2cc6602" class="outline-3">
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||||
<h3 id="org2cc6602"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orge33f358" class="outline-3">
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||||
<h3 id="orge33f358"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div id="outline-container-orga25c005" class="outline-3">
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||||
<h3 id="orga25c005"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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<code>qmckl_context_create</code> function. The <a id="orga1c77f2">=context=</a> contains the global
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||||
<code>qmckl_context_create</code> function. The <a id="orgbb6a3e2">=context=</a> contains the global
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-org11c49eb" class="outline-3">
|
||||
<h3 id="org11c49eb"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org009125d" class="outline-3">
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||||
<h3 id="org009125d"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div class="outline-text-3" id="text-3-9">
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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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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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</div>
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</div>
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||||
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||||
<div id="outline-container-org7f061d9" class="outline-3">
|
||||
<h3 id="org7f061d9"><span class="section-number-3">3.10</span> Low-level functions</h3>
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||||
<div id="outline-container-orgce1f66f" class="outline-3">
|
||||
<h3 id="orgce1f66f"><span class="section-number-3">3.10</span> Low-level functions</h3>
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||||
<div class="outline-text-3" id="text-3-10">
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<p>
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Low-level functions are very simple functions which are leaves of
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@ -813,14 +813,14 @@ 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
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||||
<a href="#orga1c77f2"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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||||
<a href="#orgbb6a3e2"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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if they need temporary memory it should be provided in input.
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||||
</p>
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org2958357" class="outline-3">
|
||||
<h3 id="org2958357"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orga629560" class="outline-3">
|
||||
<h3 id="orga629560"><span class="section-number-3">3.11</span> High-level functions</h3>
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||||
<div class="outline-text-3" id="text-3-11">
|
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<p>
|
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High-level functions are at the top of the function call tree.
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@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org33c6623" class="outline-3">
|
||||
<h3 id="org33c6623"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orge11f3d0" class="outline-3">
|
||||
<h3 id="orge11f3d0"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -841,7 +841,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#orga1c77f2"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgbb6a3e2"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1994d66" class="outline-3">
|
||||
<h3 id="org1994d66"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org84b66b8" class="outline-3">
|
||||
<h3 id="org84b66b8"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 09:46</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 09:47</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-06-14 Wed 09:46 -->
|
||||
<!-- 2023-06-14 Wed 09:47 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4acc650">1. Introduction</a></li>
|
||||
<li><a href="#org23c7174">2. Context</a>
|
||||
<li><a href="#orga8f0243">1. Introduction</a></li>
|
||||
<li><a href="#orgc3f4dd2">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6b1daae">2.1. Constant data</a>
|
||||
<li><a href="#org30f43c8">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org274e97a">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orge7c58e6">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgda090cd">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org87dd793">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd2c50b1">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org49e38ea">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc7a766">2.1.2. Access functions</a>
|
||||
<li><a href="#org6dc5228">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org390b314">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org638d9cf">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org4f68f53">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgf62bdc2">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1898c41">2.2. Computed data</a>
|
||||
<li><a href="#org76286b4">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org2ccdeeb">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org56fcb4e">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org836c798">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org3ed2273">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org596abe3">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgfb9c058">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a9a266">3. Radial part</a>
|
||||
<li><a href="#org6776b28">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgdba7aa4">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1c54e6e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org0b066cc">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org5945ed6">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org9f203bf">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgebeba1b">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16a3a06">4. Polynomial part</a>
|
||||
<li><a href="#orgc733f26">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orga733f9f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge8cf2e8">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org98cbdf0">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org5ae33eb">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga37ac8b">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org3961c5f">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org2a90ce4">5.1. Values only</a>
|
||||
<li><a href="#org8080593">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org84cceee">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org0575af0">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgb862f45">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org22dd2fe">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgca26d58">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org1698356">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82f3050">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org62adbe6">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgab0d2f4">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org4fe3bbb">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org1141228">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org390da60">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org9c29ac7">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgcd0f03f">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4acc650" class="outline-2">
|
||||
<h2 id="org4acc650"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orga8f0243" class="outline-2">
|
||||
<h2 id="orga8f0243"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23c7174" class="outline-2">
|
||||
<h2 id="org23c7174"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgc3f4dd2" class="outline-2">
|
||||
<h2 id="orgc3f4dd2"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6b1daae" class="outline-3">
|
||||
<h3 id="org6b1daae"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org30f43c8" class="outline-3">
|
||||
<h3 id="org30f43c8"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The following arrays are stored in the context, and need to be set
|
||||
when initializing the library:
|
||||
</p>
|
||||
|
||||
<table id="org4e6a2c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3ae09d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgc9df4bb"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="orge6926be"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9aa885f"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="orgec6b8cc"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org274e97a" class="outline-4">
|
||||
<h4 id="org274e97a"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orge7c58e6" class="outline-4">
|
||||
<h4 id="orge7c58e6"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org23c7174">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgc3f4dd2">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda090cd" class="outline-5">
|
||||
<h5 id="orgda090cd"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd2c50b1" class="outline-5">
|
||||
<h5 id="orgd2c50b1"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87dd793" class="outline-5">
|
||||
<h5 id="org87dd793"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org49e38ea" class="outline-5">
|
||||
<h5 id="org49e38ea"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc7a766" class="outline-4">
|
||||
<h4 id="orgcc7a766"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org6dc5228" class="outline-4">
|
||||
<h4 id="org6dc5228"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org23c7174">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgc3f4dd2">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org390b314" class="outline-5">
|
||||
<h5 id="org390b314"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org4f68f53" class="outline-5">
|
||||
<h5 id="org4f68f53"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org638d9cf" class="outline-5">
|
||||
<h5 id="org638d9cf"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf62bdc2" class="outline-5">
|
||||
<h5 id="orgf62bdc2"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1898c41" class="outline-3">
|
||||
<h3 id="org1898c41"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org76286b4" class="outline-3">
|
||||
<h3 id="org76286b4"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ccdeeb" class="outline-4">
|
||||
<h4 id="org2ccdeeb"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org3ed2273" class="outline-4">
|
||||
<h4 id="org3ed2273"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56fcb4e" class="outline-4">
|
||||
<h4 id="org56fcb4e"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org596abe3" class="outline-4">
|
||||
<h4 id="org596abe3"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org836c798" class="outline-4">
|
||||
<h4 id="org836c798"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgfb9c058" class="outline-4">
|
||||
<h4 id="orgfb9c058"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org1c54e6e">3.2</a>.
|
||||
See section <a href="#org9f203bf">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org1c54e6e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org0b066cc">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgebeba1b">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org0b066cc">3.3</a>.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||
evaluated at the current coordinates.
|
||||
See section <a href="#orga37ac8b">5</a>.
|
||||
See section <a href="#org3961c5f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orga37ac8b">5</a>.
|
||||
the current coordinates. See section <a href="#org3961c5f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a9a266" class="outline-2">
|
||||
<h2 id="org0a9a266"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org6776b28" class="outline-2">
|
||||
<h2 id="org6776b28"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdba7aa4" class="outline-3">
|
||||
<h3 id="orgdba7aa4"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org5945ed6" class="outline-3">
|
||||
<h3 id="org5945ed6"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c54e6e" class="outline-3">
|
||||
<h3 id="org1c54e6e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org9f203bf" class="outline-3">
|
||||
<h3 id="org9f203bf"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org6a3f770" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf368232" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b066cc" class="outline-3">
|
||||
<h3 id="org0b066cc"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgebeba1b" class="outline-3">
|
||||
<h3 id="orgebeba1b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgfb5e5d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf66b944" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16a3a06" class="outline-2">
|
||||
<h2 id="org16a3a06"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgc733f26" class="outline-2">
|
||||
<h2 id="orgc733f26"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga733f9f" class="outline-3">
|
||||
<h3 id="orga733f9f"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org98cbdf0" class="outline-3">
|
||||
<h3 id="org98cbdf0"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org8a759e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05589bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8cf2e8" class="outline-3">
|
||||
<h3 id="orge8cf2e8"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org5ae33eb" class="outline-3">
|
||||
<h3 id="org5ae33eb"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org0087760" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02bcd41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3216,18 +3216,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga37ac8b" class="outline-2">
|
||||
<h2 id="orga37ac8b"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org3961c5f" class="outline-2">
|
||||
<h2 id="org3961c5f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org2a90ce4" class="outline-3">
|
||||
<h3 id="org2a90ce4"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org8080593" class="outline-3">
|
||||
<h3 id="org8080593"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org84cceee" class="outline-4">
|
||||
<h4 id="org84cceee"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org22dd2fe" class="outline-4">
|
||||
<h4 id="org22dd2fe"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgfd0b04d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c9b1d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3463,10 +3463,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0575af0" class="outline-4">
|
||||
<h4 id="org0575af0"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgca26d58" class="outline-4">
|
||||
<h4 id="orgca26d58"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orga68f145" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c51666" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3624,8 +3624,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb862f45" class="outline-4">
|
||||
<h4 id="orgb862f45"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org1698356" class="outline-4">
|
||||
<h4 id="org1698356"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3674,14 +3674,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82f3050" class="outline-3">
|
||||
<h3 id="org82f3050"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org62adbe6" class="outline-3">
|
||||
<h3 id="org62adbe6"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgab0d2f4" class="outline-4">
|
||||
<h4 id="orgab0d2f4"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org390da60" class="outline-4">
|
||||
<h4 id="org390da60"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org8da5299" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf7635c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3946,10 +3946,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fe3bbb" class="outline-4">
|
||||
<h4 id="org4fe3bbb"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org9c29ac7" class="outline-4">
|
||||
<h4 id="org9c29ac7"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org8be6a92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3ceae7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4108,8 +4108,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1141228" class="outline-4">
|
||||
<h4 id="org1141228"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgcd0f03f" class="outline-4">
|
||||
<h4 id="orgcd0f03f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4161,7 +4161,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 09:46</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 09:47</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
189
qmckl_blas.html
189
qmckl_blas.html
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgac91205">-</a></li>
|
||||
<li><a href="#org9a060ae">1. Data types</a>
|
||||
<li><a href="#org978969c">-</a></li>
|
||||
<li><a href="#org5947a86">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5bed51">1.1. Vector</a></li>
|
||||
<li><a href="#org467db28">1.2. Matrix</a></li>
|
||||
<li><a href="#orge064258">1.3. Tensor</a></li>
|
||||
<li><a href="#orgdb60852">1.4. Reshaping</a>
|
||||
<li><a href="#org3f1aec8">1.1. Vector</a></li>
|
||||
<li><a href="#orgc4997b6">1.2. Matrix</a></li>
|
||||
<li><a href="#orgfe501ed">1.3. Tensor</a></li>
|
||||
<li><a href="#org6e3d858">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org4433bc4">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org32945ba">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgedea4b2">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org85ddff6">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8427614">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org3a83727">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgd532011">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgd9146e9">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org801069d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5704d39">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3cfa15c">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org36f9e09">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59ee886">1.5. Access macros</a></li>
|
||||
<li><a href="#org874fed5">1.6. Set all elements</a>
|
||||
<li><a href="#orgcd918e1">1.5. Access macros</a></li>
|
||||
<li><a href="#orga22297c">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd6c120">1.6.1. Vector</a></li>
|
||||
<li><a href="#org76cb9fc">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgf827945">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgddd43f5">1.6.1. Vector</a></li>
|
||||
<li><a href="#org30eeab3">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org368cf51">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b6682b">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9cf5c45">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgbca32c8">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgfe86b2a">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge1801bd">2. Matrix operations</a>
|
||||
<li><a href="#orgbd0cd50">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org098403b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org05d8ddd">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org3ae0523">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9837077">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org0079857">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org63de366">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org11aacc4">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org134246e">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgca14a5a">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org85140db">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5e76d2f">2.5.1. C interface</a></li>
|
||||
<li><a href="#org929756c">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1322698">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org32cc6e7">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae5f1f8">3. Utilities</a></li>
|
||||
<li><a href="#orga860d4c">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac91205" class="outline-2">
|
||||
<h2 id="orgac91205">-</h2>
|
||||
<div class="outline-text-2" id="text-orgac91205">
|
||||
<div id="outline-container-org978969c" class="outline-2">
|
||||
<h2 id="org978969c">-</h2>
|
||||
<div class="outline-text-2" id="text-org978969c">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a060ae" class="outline-2">
|
||||
<h2 id="org9a060ae"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org5947a86" class="outline-2">
|
||||
<h2 id="org5947a86"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf5bed51" class="outline-3">
|
||||
<h3 id="orgf5bed51"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org3f1aec8" class="outline-3">
|
||||
<h3 id="org3f1aec8"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org467db28" class="outline-3">
|
||||
<h3 id="org467db28"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgc4997b6" class="outline-3">
|
||||
<h3 id="orgc4997b6"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge064258" class="outline-3">
|
||||
<h3 id="orge064258"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgfe501ed" class="outline-3">
|
||||
<h3 id="orgfe501ed"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb60852" class="outline-3">
|
||||
<h3 id="orgdb60852"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org6e3d858" class="outline-3">
|
||||
<h3 id="org6e3d858"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Reshaping occurs in-place and the pointer to the data is copied.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4433bc4" class="outline-4">
|
||||
<h4 id="org4433bc4"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgd532011" class="outline-4">
|
||||
<h4 id="orgd532011"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32945ba" class="outline-4">
|
||||
<h4 id="org32945ba"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgd9146e9" class="outline-4">
|
||||
<h4 id="orgd9146e9"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedea4b2" class="outline-4">
|
||||
<h4 id="orgedea4b2"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org801069d" class="outline-4">
|
||||
<h4 id="org801069d"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85ddff6" class="outline-4">
|
||||
<h4 id="org85ddff6"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org5704d39" class="outline-4">
|
||||
<h4 id="org5704d39"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8427614" class="outline-4">
|
||||
<h4 id="org8427614"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org3cfa15c" class="outline-4">
|
||||
<h4 id="org3cfa15c"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a83727" class="outline-4">
|
||||
<h4 id="org3a83727"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org36f9e09" class="outline-4">
|
||||
<h4 id="org36f9e09"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59ee886" class="outline-3">
|
||||
<h3 id="org59ee886"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgcd918e1" class="outline-3">
|
||||
<h3 id="orgcd918e1"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org874fed5" class="outline-3">
|
||||
<h3 id="org874fed5"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orga22297c" class="outline-3">
|
||||
<h3 id="orga22297c"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-orgfd6c120" class="outline-4">
|
||||
<h4 id="orgfd6c120"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgddd43f5" class="outline-4">
|
||||
<h4 id="orgddd43f5"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76cb9fc" class="outline-4">
|
||||
<h4 id="org76cb9fc"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org30eeab3" class="outline-4">
|
||||
<h4 id="org30eeab3"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf827945" class="outline-4">
|
||||
<h4 id="orgf827945"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org368cf51" class="outline-4">
|
||||
<h4 id="org368cf51"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b6682b" class="outline-3">
|
||||
<h3 id="org7b6682b"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgbca32c8" class="outline-3">
|
||||
<h3 id="orgbca32c8"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cf5c45" class="outline-3">
|
||||
<h3 id="org9cf5c45"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgfe86b2a" class="outline-3">
|
||||
<h3 id="orgfe86b2a"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1801bd" class="outline-2">
|
||||
<h2 id="orge1801bd"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgbd0cd50" class="outline-2">
|
||||
<h2 id="orgbd0cd50"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org098403b" class="outline-3">
|
||||
<h3 id="org098403b"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org63de366" class="outline-3">
|
||||
<h3 id="org63de366"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org3e2e88b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge89df96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05d8ddd" class="outline-3">
|
||||
<h3 id="org05d8ddd"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org11aacc4" class="outline-3">
|
||||
<h3 id="org11aacc4"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1062,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org8f85109" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6fdd408" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ae0523" class="outline-3">
|
||||
<h3 id="org3ae0523"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org134246e" class="outline-3">
|
||||
<h3 id="org134246e"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org768d225" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0268f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9837077" class="outline-3">
|
||||
<h3 id="org9837077"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgca14a5a" class="outline-3">
|
||||
<h3 id="orgca14a5a"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1374,7 +1374,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org20c0245" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga1d4717" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0079857" class="outline-3">
|
||||
<h3 id="org0079857"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org85140db" class="outline-3">
|
||||
<h3 id="org85140db"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org01f61a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc15d9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e76d2f" class="outline-4">
|
||||
<h4 id="org5e76d2f"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org929756c" class="outline-4">
|
||||
<h4 id="org929756c"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1322698" class="outline-3">
|
||||
<h3 id="org1322698"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org32cc6e7" class="outline-3">
|
||||
<h3 id="org32cc6e7"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,19 +1770,18 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae5f1f8" class="outline-2">
|
||||
<h2 id="orgae5f1f8"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orga860d4c" class="outline-2">
|
||||
<h2 id="orga860d4c"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/*
|
||||
<span style="color: #b22222;">int mkl_serv_intel_cpu_true() {</span>
|
||||
<span style="color: #b22222;"> return 1;</span>
|
||||
<span style="color: #b22222;">}</span>
|
||||
*/
|
||||
<pre class="src src-c"><span style="color: #228b22;">int</span> <span style="color: #0000ff;">mkl_serv_intel_cpu_true</span>() {
|
||||
<span style="color: #a020f0;">return</span> 1;
|
||||
}
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-06-14 Wed 09:46 -->
|
||||
<!-- 2023-06-14 Wed 09:47 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgecb83da">1. Context handling</a>
|
||||
<li><a href="#org5fafae4">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfa985c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc3817af">1.2. Creation</a></li>
|
||||
<li><a href="#org20a86ba">1.3. Locking</a></li>
|
||||
<li><a href="#org008a027">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org545395a">1.5. Destroy</a></li>
|
||||
<li><a href="#orgbc63e5f">1.1. Data structure</a></li>
|
||||
<li><a href="#org89a4780">1.2. Creation</a></li>
|
||||
<li><a href="#org4920ad2">1.3. Locking</a></li>
|
||||
<li><a href="#orgd1fc7aa">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org13165f5">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecb83da" class="outline-2">
|
||||
<h2 id="orgecb83da"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org5fafae4" class="outline-2">
|
||||
<h2 id="org5fafae4"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -351,7 +351,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgc5aab4a"><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="orge84e5c9"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfa985c" class="outline-3">
|
||||
<h3 id="orgdfa985c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbc63e5f" class="outline-3">
|
||||
<h3 id="orgbc63e5f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgc3817af"><code>qmckl_context_create</code></a> <a href="#org545395a"><code>qmckl_context_destroy</code></a> and <a href="#org008a027"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org89a4780"><code>qmckl_context_create</code></a> <a href="#org13165f5"><code>qmckl_context_destroy</code></a> and <a href="#orgd1fc7aa"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3817af" class="outline-3">
|
||||
<h3 id="orgc3817af"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org89a4780" class="outline-3">
|
||||
<h3 id="org89a4780"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org20a86ba" class="outline-3">
|
||||
<h3 id="org20a86ba"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org4920ad2" class="outline-3">
|
||||
<h3 id="org4920ad2"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org008a027" class="outline-3">
|
||||
<h3 id="org008a027"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgd1fc7aa" class="outline-3">
|
||||
<h3 id="orgd1fc7aa"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org545395a" class="outline-3">
|
||||
<h3 id="org545395a"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org13165f5" class="outline-3">
|
||||
<h3 id="org13165f5"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 09:46</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 09:47</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0fabb58">1. Context</a>
|
||||
<li><a href="#org3968845">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc54fc8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcad10a8">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd9321f5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4c8ac18">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1281674">1.5. Test</a></li>
|
||||
<li><a href="#org1acf5fb">1.1. Data structure</a></li>
|
||||
<li><a href="#org03b8f7f">1.2. Access functions</a></li>
|
||||
<li><a href="#orge1bdbcf">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1aa9e1a">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org4dc2d99">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd347148">2. Computation</a>
|
||||
<li><a href="#orgeae605c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6d4477d">2.1. Determinant matrix</a>
|
||||
<li><a href="#org3c903ed">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org14effbc">2.1.1. Get</a></li>
|
||||
<li><a href="#org349a01c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb0a115f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org7a37285">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org6324f79">2.1.5. Test</a></li>
|
||||
<li><a href="#org4c1b4d3">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb43fa61">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgae3f939">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgfa174cd">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org780d60f">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e7636d">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org0bd677f">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8fadc7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf0001fd">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9367eaf">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org7607f44">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org64774e6">2.2.1. Get</a></li>
|
||||
<li><a href="#org9e64364">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3806d2c">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org10954cd">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fabb58" class="outline-2">
|
||||
<h2 id="org0fabb58"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3968845" class="outline-2">
|
||||
<h2 id="org3968845"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc54fc8" class="outline-3">
|
||||
<h3 id="orgdc54fc8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1acf5fb" class="outline-3">
|
||||
<h3 id="org1acf5fb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcad10a8" class="outline-3">
|
||||
<h3 id="orgcad10a8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org03b8f7f" class="outline-3">
|
||||
<h3 id="org03b8f7f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9321f5" class="outline-3">
|
||||
<h3 id="orgd9321f5"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge1bdbcf" class="outline-3">
|
||||
<h3 id="orge1bdbcf"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c8ac18" class="outline-3">
|
||||
<h3 id="org4c8ac18"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org1aa9e1a" class="outline-3">
|
||||
<h3 id="org1aa9e1a"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1281674" class="outline-3">
|
||||
<h3 id="org1281674"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org4dc2d99" class="outline-3">
|
||||
<h3 id="org4dc2d99"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd347148" class="outline-2">
|
||||
<h2 id="orgd347148"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgeae605c" class="outline-2">
|
||||
<h2 id="orgeae605c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6d4477d" class="outline-3">
|
||||
<h3 id="org6d4477d"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org3c903ed" class="outline-3">
|
||||
<h3 id="org3c903ed"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14effbc" class="outline-4">
|
||||
<h4 id="org14effbc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4c1b4d3" class="outline-4">
|
||||
<h4 id="org4c1b4d3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org349a01c" class="outline-4">
|
||||
<h4 id="org349a01c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb43fa61" class="outline-4">
|
||||
<h4 id="orgb43fa61"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0a115f" class="outline-4">
|
||||
<h4 id="orgb0a115f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgae3f939" class="outline-4">
|
||||
<h4 id="orgae3f939"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd2c1caa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc930d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a37285" class="outline-4">
|
||||
<h4 id="org7a37285"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgfa174cd" class="outline-4">
|
||||
<h4 id="orgfa174cd"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org47a9fb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d4c965" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6324f79" class="outline-4">
|
||||
<h4 id="org6324f79"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org780d60f" class="outline-4">
|
||||
<h4 id="org780d60f"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e7636d" class="outline-3">
|
||||
<h3 id="org1e7636d"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org0bd677f" class="outline-3">
|
||||
<h3 id="org0bd677f"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8fadc7" class="outline-4">
|
||||
<h4 id="orgb8fadc7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org64774e6" class="outline-4">
|
||||
<h4 id="org64774e6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0001fd" class="outline-4">
|
||||
<h4 id="orgf0001fd"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9e64364" class="outline-4">
|
||||
<h4 id="org9e64364"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9367eaf" class="outline-4">
|
||||
<h4 id="org9367eaf"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3806d2c" class="outline-4">
|
||||
<h4 id="org3806d2c"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orga6068c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org862d082" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7607f44" class="outline-4">
|
||||
<h4 id="org7607f44"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org10954cd" class="outline-4">
|
||||
<h4 id="org10954cd"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org9890b36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5584c70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0e63b50">1. Squared distance</a>
|
||||
<li><a href="#org72ea2ff">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0819454">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org4facdf9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc87d54b">1.1.1. Performance</a></li>
|
||||
<li><a href="#org44df751">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ed9f5f">2. Distance</a>
|
||||
<li><a href="#orgc24f59f">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0d90c4b">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org958ddef">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga1095d4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb929ff5">2.1.2. C header</a></li>
|
||||
<li><a href="#orge8662c4">2.1.3. Source</a></li>
|
||||
<li><a href="#org8a6a2b6">2.1.4. Performance</a></li>
|
||||
<li><a href="#org3dbdfdb">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org711793a">2.1.2. C header</a></li>
|
||||
<li><a href="#org0a46745">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb202fd9">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ca56c5">3. Rescaled Distance</a>
|
||||
<li><a href="#org99176bc">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orge570894">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgde992eb">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org228e9c5">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org69f0366">3.1.2. C header</a></li>
|
||||
<li><a href="#orgc35ed9e">3.1.3. Source</a></li>
|
||||
<li><a href="#org147fc50">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgc4cf43a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8baa994">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd1a4036">3.1.3. Source</a></li>
|
||||
<li><a href="#org891948c">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf9ef9d2">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org2002637">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgb39f22b">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org5714587">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e63b50" class="outline-2">
|
||||
<h2 id="org0e63b50"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org72ea2ff" class="outline-2">
|
||||
<h2 id="org72ea2ff"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org0819454" class="outline-3">
|
||||
<h3 id="org0819454"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org4facdf9" class="outline-3">
|
||||
<h3 id="org4facdf9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgdc386d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4853276" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc87d54b" class="outline-4">
|
||||
<h4 id="orgc87d54b"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org44df751" class="outline-4">
|
||||
<h4 id="org44df751"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7ed9f5f" class="outline-2">
|
||||
<h2 id="org7ed9f5f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgc24f59f" class="outline-2">
|
||||
<h2 id="orgc24f59f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0d90c4b" class="outline-3">
|
||||
<h3 id="org0d90c4b"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org958ddef" class="outline-3">
|
||||
<h3 id="org958ddef"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org357ec18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b2da40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1095d4" class="outline-4">
|
||||
<h4 id="orga1095d4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3dbdfdb" class="outline-4">
|
||||
<h4 id="org3dbdfdb"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb929ff5" class="outline-4">
|
||||
<h4 id="orgb929ff5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org711793a" class="outline-4">
|
||||
<h4 id="org711793a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8662c4" class="outline-4">
|
||||
<h4 id="orge8662c4"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0a46745" class="outline-4">
|
||||
<h4 id="org0a46745"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a6a2b6" class="outline-4">
|
||||
<h4 id="org8a6a2b6"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb202fd9" class="outline-4">
|
||||
<h4 id="orgb202fd9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ca56c5" class="outline-2">
|
||||
<h2 id="org7ca56c5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org99176bc" class="outline-2">
|
||||
<h2 id="org99176bc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orge570894" class="outline-3">
|
||||
<h3 id="orge570894"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgde992eb" class="outline-3">
|
||||
<h3 id="orgde992eb"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1029,7 +1029,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgf5014eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3339e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org228e9c5" class="outline-4">
|
||||
<h4 id="org228e9c5"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc4cf43a" class="outline-4">
|
||||
<h4 id="orgc4cf43a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69f0366" class="outline-4">
|
||||
<h4 id="org69f0366"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8baa994" class="outline-4">
|
||||
<h4 id="org8baa994"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc35ed9e" class="outline-4">
|
||||
<h4 id="orgc35ed9e"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd1a4036" class="outline-4">
|
||||
<h4 id="orgd1a4036"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org147fc50" class="outline-4">
|
||||
<h4 id="org147fc50"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org891948c" class="outline-4">
|
||||
<h4 id="org891948c"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1339,12 +1339,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf9ef9d2" class="outline-2">
|
||||
<h2 id="orgf9ef9d2"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org2002637" class="outline-2">
|
||||
<h2 id="org2002637"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgb39f22b" class="outline-3">
|
||||
<h3 id="orgb39f22b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org5714587" class="outline-3">
|
||||
<h3 id="org5714587"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1399,7 +1399,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org85504f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7d7078c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org32a9f89">1. Context</a>
|
||||
<li><a href="#org8c13b1d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org43d3ada">1.1. Data structure</a></li>
|
||||
<li><a href="#org1b751b2">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgdb74611">1.3. Access functions</a>
|
||||
<li><a href="#orgd5a65d0">1.1. Data structure</a></li>
|
||||
<li><a href="#org82d8b64">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org8923ef2">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org99d25cd">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org571c760">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb737a96">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgedcc0d7">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org5c12742">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org8548feb">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org23bbb3b">1.4. Test</a></li>
|
||||
<li><a href="#org048ddbc">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org86369be">2. Computation</a>
|
||||
<li><a href="#org060f59f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4b352d5">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgc43ebb5">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga9562a3">2.1.1. Get</a></li>
|
||||
<li><a href="#orgda5b34c">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga5022bb">2.1.3. Test</a></li>
|
||||
<li><a href="#orga411d51">2.1.1. Get</a></li>
|
||||
<li><a href="#orge72691f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org989f8ae">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb21be4">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org4a284dd">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orga2319c0">2.2.1. Get</a></li>
|
||||
<li><a href="#org4aa8d70">2.2.2. Compute</a></li>
|
||||
<li><a href="#org750f062">2.2.3. Test</a></li>
|
||||
<li><a href="#org80c91ad">2.2.1. Get</a></li>
|
||||
<li><a href="#org800723d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2d2f691">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeab4dcf">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org508facf">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orged288f0">2.3.1. Get</a></li>
|
||||
<li><a href="#orge3942f1">2.3.2. Compute</a></li>
|
||||
<li><a href="#org556db88">2.3.3. Test</a></li>
|
||||
<li><a href="#org1dd1152">2.3.1. Get</a></li>
|
||||
<li><a href="#org2ac4133">2.3.2. Compute</a></li>
|
||||
<li><a href="#org929134b">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f9bcce">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org375a1a2">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf3c6f2">2.4.1. Get</a></li>
|
||||
<li><a href="#orgdeab67a">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgdd2902a">2.4.3. Test</a></li>
|
||||
<li><a href="#org7a199df">2.4.1. Get</a></li>
|
||||
<li><a href="#org307d358">2.4.2. Compute</a></li>
|
||||
<li><a href="#org29afff3">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org690c8f6">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgc95cb2a">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32a9f89" class="outline-2">
|
||||
<h2 id="org32a9f89"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8c13b1d" class="outline-2">
|
||||
<h2 id="org8c13b1d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43d3ada" class="outline-3">
|
||||
<h3 id="org43d3ada"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd5a65d0" class="outline-3">
|
||||
<h3 id="orgd5a65d0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b751b2" class="outline-3">
|
||||
<h3 id="org1b751b2"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org82d8b64" class="outline-3">
|
||||
<h3 id="org82d8b64"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb74611" class="outline-3">
|
||||
<h3 id="orgdb74611"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org8923ef2" class="outline-3">
|
||||
<h3 id="org8923ef2"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99d25cd" class="outline-4">
|
||||
<h4 id="org99d25cd"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgedcc0d7" class="outline-4">
|
||||
<h4 id="orgedcc0d7"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org571c760" class="outline-4">
|
||||
<h4 id="org571c760"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org5c12742" class="outline-4">
|
||||
<h4 id="org5c12742"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb737a96" class="outline-4">
|
||||
<h4 id="orgb737a96"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org8548feb" class="outline-4">
|
||||
<h4 id="org8548feb"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23bbb3b" class="outline-3">
|
||||
<h3 id="org23bbb3b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org048ddbc" class="outline-3">
|
||||
<h3 id="org048ddbc"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86369be" class="outline-2">
|
||||
<h2 id="org86369be"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org060f59f" class="outline-2">
|
||||
<h2 id="org060f59f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b352d5" class="outline-3">
|
||||
<h3 id="org4b352d5"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgc43ebb5" class="outline-3">
|
||||
<h3 id="orgc43ebb5"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orga9562a3" class="outline-4">
|
||||
<h4 id="orga9562a3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga411d51" class="outline-4">
|
||||
<h4 id="orga411d51"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda5b34c" class="outline-4">
|
||||
<h4 id="orgda5b34c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orge72691f" class="outline-4">
|
||||
<h4 id="orge72691f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org8cb0cb8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgad030b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5022bb" class="outline-4">
|
||||
<h4 id="orga5022bb"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org989f8ae" class="outline-4">
|
||||
<h4 id="org989f8ae"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb21be4" class="outline-3">
|
||||
<h3 id="orgdb21be4"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org4a284dd" class="outline-3">
|
||||
<h3 id="org4a284dd"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2319c0" class="outline-4">
|
||||
<h4 id="orga2319c0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org80c91ad" class="outline-4">
|
||||
<h4 id="org80c91ad"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4aa8d70" class="outline-4">
|
||||
<h4 id="org4aa8d70"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org800723d" class="outline-4">
|
||||
<h4 id="org800723d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org269f8f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc90c23e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org750f062" class="outline-4">
|
||||
<h4 id="org750f062"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org2d2f691" class="outline-4">
|
||||
<h4 id="org2d2f691"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgeab4dcf" class="outline-3">
|
||||
<h3 id="orgeab4dcf"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org508facf" class="outline-3">
|
||||
<h3 id="org508facf"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-orged288f0" class="outline-4">
|
||||
<h4 id="orged288f0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1dd1152" class="outline-4">
|
||||
<h4 id="org1dd1152"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3942f1" class="outline-4">
|
||||
<h4 id="orge3942f1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org2ac4133" class="outline-4">
|
||||
<h4 id="org2ac4133"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgd9c0957" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge52f0e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org556db88" class="outline-4">
|
||||
<h4 id="org556db88"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org929134b" class="outline-4">
|
||||
<h4 id="org929134b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f9bcce" class="outline-3">
|
||||
<h3 id="org1f9bcce"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org375a1a2" class="outline-3">
|
||||
<h3 id="org375a1a2"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf3c6f2" class="outline-4">
|
||||
<h4 id="orgdf3c6f2"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7a199df" class="outline-4">
|
||||
<h4 id="org7a199df"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdeab67a" class="outline-4">
|
||||
<h4 id="orgdeab67a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org307d358" class="outline-4">
|
||||
<h4 id="org307d358"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org790278d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf44b5b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd2902a" class="outline-4">
|
||||
<h4 id="orgdd2902a"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org29afff3" class="outline-4">
|
||||
<h4 id="org29afff3"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1526,8 +1526,8 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org690c8f6" class="outline-3">
|
||||
<h3 id="org690c8f6"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgc95cb2a" class="outline-3">
|
||||
<h3 id="orgc95cb2a"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgab0fdb5">-</a></li>
|
||||
<li><a href="#org601de34">1. Decoding errors</a></li>
|
||||
<li><a href="#org2d50200">2. Data structure in context</a></li>
|
||||
<li><a href="#orgf01bc73">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org30958ac">4. Get the error</a></li>
|
||||
<li><a href="#org463efd1">5. Failing</a></li>
|
||||
<li><a href="#orgf7fcb43">6. Last error</a>
|
||||
<li><a href="#org7102079">-</a></li>
|
||||
<li><a href="#org09dfef3">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd61ee10">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb6980c2">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org26aed65">4. Get the error</a></li>
|
||||
<li><a href="#org2aa851f">5. Failing</a></li>
|
||||
<li><a href="#org5a6e677">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org710efde">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org04a0657">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2c17c0">7. Helper functions for debugging</a>
|
||||
<li><a href="#org99cf536">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org435fa4e">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgf27e4df">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab0fdb5" class="outline-2">
|
||||
<h2 id="orgab0fdb5">-</h2>
|
||||
<div class="outline-text-2" id="text-orgab0fdb5">
|
||||
<div id="outline-container-org7102079" class="outline-2">
|
||||
<h2 id="org7102079">-</h2>
|
||||
<div class="outline-text-2" id="text-org7102079">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge5f0157"><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="org9206a84"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orge875bc8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0fc1787" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org601de34" class="outline-2">
|
||||
<h2 id="org601de34"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org09dfef3" class="outline-2">
|
||||
<h2 id="org09dfef3"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2d50200" class="outline-2">
|
||||
<h2 id="org2d50200"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgd61ee10" class="outline-2">
|
||||
<h2 id="orgd61ee10"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf01bc73" class="outline-2">
|
||||
<h2 id="orgf01bc73"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgb6980c2" class="outline-2">
|
||||
<h2 id="orgb6980c2"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org30958ac" class="outline-2">
|
||||
<h2 id="org30958ac"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org26aed65" class="outline-2">
|
||||
<h2 id="org26aed65"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org463efd1" class="outline-2">
|
||||
<h2 id="org463efd1"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org2aa851f" class="outline-2">
|
||||
<h2 id="org2aa851f"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7fcb43" class="outline-2">
|
||||
<h2 id="orgf7fcb43"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org5a6e677" class="outline-2">
|
||||
<h2 id="org5a6e677"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org710efde" class="outline-3">
|
||||
<h3 id="org710efde"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org04a0657" class="outline-3">
|
||||
<h3 id="org04a0657"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2c17c0" class="outline-2">
|
||||
<h2 id="orgc2c17c0"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org99cf536" class="outline-2">
|
||||
<h2 id="org99cf536"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -748,8 +748,8 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org435fa4e" class="outline-3">
|
||||
<h3 id="org435fa4e"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgf27e4df" class="outline-3">
|
||||
<h3 id="orgf27e4df"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org33b0cfb">1. Python</a>
|
||||
<li><a href="#org323058c">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org656c3a8">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgc6f8c79">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org55db8cd">2. Fortran</a>
|
||||
<li><a href="#org7243877">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org912d613">2.1. Checking errors</a></li>
|
||||
<li><a href="#org9f41af2">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgc553401">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgf4ef4cc">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33b0cfb" class="outline-2">
|
||||
<h2 id="org33b0cfb"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org323058c" class="outline-2">
|
||||
<h2 id="org323058c"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org656c3a8" class="outline-3">
|
||||
<h3 id="org656c3a8"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgc6f8c79" class="outline-3">
|
||||
<h3 id="orgc6f8c79"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55db8cd" class="outline-2">
|
||||
<h2 id="org55db8cd"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org7243877" class="outline-2">
|
||||
<h2 id="org7243877"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org912d613" class="outline-3">
|
||||
<h3 id="org912d613"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgc553401" class="outline-3">
|
||||
<h3 id="orgc553401"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orgd45aaa0"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgb7c00fd"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f41af2" class="outline-3">
|
||||
<h3 id="org9f41af2"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgf4ef4cc" class="outline-3">
|
||||
<h3 id="orgf4ef4cc"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8025aa0">1. Context</a>
|
||||
<li><a href="#orgee06e0b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0a12d85">1.1. Data structure</a></li>
|
||||
<li><a href="#org113d860">1.2. Access functions</a></li>
|
||||
<li><a href="#org133b7cc">1.1. Data structure</a></li>
|
||||
<li><a href="#org9ba2eac">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga751a08">2. Computation</a>
|
||||
<li><a href="#org7e43b86">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga0dd5bc">2.1. Kinetic energy</a>
|
||||
<li><a href="#org380a711">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2d8ef6">2.1.1. Get</a></li>
|
||||
<li><a href="#org481d582">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3bc8754">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org24439ba">2.1.4. Test</a></li>
|
||||
<li><a href="#orgc74cd0f">2.1.1. Get</a></li>
|
||||
<li><a href="#org55637e8">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1df0830">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org5569f93">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaad50fb">2.2. Potential energy</a>
|
||||
<li><a href="#org9677fb6">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7180cb0">2.2.1. Get</a></li>
|
||||
<li><a href="#org83087d3">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9ca947c">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org6f1a1e2">2.2.4. Test</a></li>
|
||||
<li><a href="#org6936499">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb704f60">2.2.2. Provide</a></li>
|
||||
<li><a href="#org690c23c">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org61a00e6">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge80d6de">2.3. Local energy</a>
|
||||
<li><a href="#org1a3ba9a">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgec5f90e">2.3.1. Get</a></li>
|
||||
<li><a href="#org36520f8">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgbcaa272">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org05f77b5">2.3.4. Test</a></li>
|
||||
<li><a href="#orga0e7213">2.3.1. Get</a></li>
|
||||
<li><a href="#org86b8013">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc666f93">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org9ecfea9">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae9e3ea">2.4. Drift vector</a>
|
||||
<li><a href="#org84c4780">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org0e8f24b">2.4.1. Get</a></li>
|
||||
<li><a href="#org0f934b6">2.4.2. Provide</a></li>
|
||||
<li><a href="#org408492f">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org8ddf738">2.4.4. Test</a></li>
|
||||
<li><a href="#orgffa116b">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc51068c">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd652fb1">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgae6f8ae">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8025aa0" class="outline-2">
|
||||
<h2 id="org8025aa0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgee06e0b" class="outline-2">
|
||||
<h2 id="orgee06e0b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a12d85" class="outline-3">
|
||||
<h3 id="org0a12d85"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org133b7cc" class="outline-3">
|
||||
<h3 id="org133b7cc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org113d860" class="outline-3">
|
||||
<h3 id="org113d860"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9ba2eac" class="outline-3">
|
||||
<h3 id="org9ba2eac"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga751a08" class="outline-2">
|
||||
<h2 id="orga751a08"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7e43b86" class="outline-2">
|
||||
<h2 id="org7e43b86"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga0dd5bc" class="outline-3">
|
||||
<h3 id="orga0dd5bc"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org380a711" class="outline-3">
|
||||
<h3 id="org380a711"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2d8ef6" class="outline-4">
|
||||
<h4 id="orgb2d8ef6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc74cd0f" class="outline-4">
|
||||
<h4 id="orgc74cd0f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org481d582" class="outline-4">
|
||||
<h4 id="org481d582"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org55637e8" class="outline-4">
|
||||
<h4 id="org55637e8"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bc8754" class="outline-4">
|
||||
<h4 id="org3bc8754"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org1df0830" class="outline-4">
|
||||
<h4 id="org1df0830"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgfb1a085" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9ea3d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24439ba" class="outline-4">
|
||||
<h4 id="org24439ba"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org5569f93" class="outline-4">
|
||||
<h4 id="org5569f93"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaad50fb" class="outline-3">
|
||||
<h3 id="orgaad50fb"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org9677fb6" class="outline-3">
|
||||
<h3 id="org9677fb6"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7180cb0" class="outline-4">
|
||||
<h4 id="org7180cb0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6936499" class="outline-4">
|
||||
<h4 id="org6936499"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83087d3" class="outline-4">
|
||||
<h4 id="org83087d3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb704f60" class="outline-4">
|
||||
<h4 id="orgb704f60"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ca947c" class="outline-4">
|
||||
<h4 id="org9ca947c"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org690c23c" class="outline-4">
|
||||
<h4 id="org690c23c"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgf28e37c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7cea4e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f1a1e2" class="outline-4">
|
||||
<h4 id="org6f1a1e2"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org61a00e6" class="outline-4">
|
||||
<h4 id="org61a00e6"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge80d6de" class="outline-3">
|
||||
<h3 id="orge80d6de"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org1a3ba9a" class="outline-3">
|
||||
<h3 id="org1a3ba9a"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgec5f90e" class="outline-4">
|
||||
<h4 id="orgec5f90e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga0e7213" class="outline-4">
|
||||
<h4 id="orga0e7213"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36520f8" class="outline-4">
|
||||
<h4 id="org36520f8"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org86b8013" class="outline-4">
|
||||
<h4 id="org86b8013"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcaa272" class="outline-4">
|
||||
<h4 id="orgbcaa272"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgc666f93" class="outline-4">
|
||||
<h4 id="orgc666f93"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgc6eaab4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga1ff6bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05f77b5" class="outline-4">
|
||||
<h4 id="org05f77b5"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org9ecfea9" class="outline-4">
|
||||
<h4 id="org9ecfea9"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgae9e3ea" class="outline-3">
|
||||
<h3 id="orgae9e3ea"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org84c4780" class="outline-3">
|
||||
<h3 id="org84c4780"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e8f24b" class="outline-4">
|
||||
<h4 id="org0e8f24b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgffa116b" class="outline-4">
|
||||
<h4 id="orgffa116b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f934b6" class="outline-4">
|
||||
<h4 id="org0f934b6"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc51068c" class="outline-4">
|
||||
<h4 id="orgc51068c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org408492f" class="outline-4">
|
||||
<h4 id="org408492f"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgd652fb1" class="outline-4">
|
||||
<h4 id="orgd652fb1"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="org2a5903f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ecc560" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,8 +1366,8 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ddf738" class="outline-4">
|
||||
<h4 id="org8ddf738"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgae6f8ae" class="outline-4">
|
||||
<h4 id="orgae6f8ae"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge30d5e8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org75e2dd2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org94c2362">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org9f72d7a">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org16e8ff7">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge04c575">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7b909a2">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org1a42c05">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge30d5e8" class="outline-2">
|
||||
<h2 id="orge30d5e8"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org16e8ff7" class="outline-2">
|
||||
<h2 id="org16e8ff7"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75e2dd2" class="outline-2">
|
||||
<h2 id="org75e2dd2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orge04c575" class="outline-2">
|
||||
<h2 id="orge04c575"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94c2362" class="outline-2">
|
||||
<h2 id="org94c2362"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org7b909a2" class="outline-2">
|
||||
<h2 id="org7b909a2"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9f72d7a" class="outline-2">
|
||||
<h2 id="org9f72d7a"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org1a42c05" class="outline-2">
|
||||
<h2 id="org1a42c05"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
|
||||
182
qmckl_mo.html
182
qmckl_mo.html
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd45267e">1. Context</a>
|
||||
<li><a href="#orgf2d476e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6ce86e2">1.1. Data structure</a></li>
|
||||
<li><a href="#orge441908">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgcb0529d">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgfb946a3">1.4. Access functions</a>
|
||||
<li><a href="#org88e744f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb347537">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org1e4fe64">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgb435f5c">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org737bdca">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org6156bf5">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabda7aa">1.5. Update</a>
|
||||
<li><a href="#org849d2e5">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgde188c7">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orga5380af">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2008904">2. Computation</a>
|
||||
<li><a href="#org7c182ee">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgefca16d">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgf2797b2">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org066fe00">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org04340ad">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3fc9aa">2.2.1. Get</a></li>
|
||||
<li><a href="#org7b143d1">2.2.2. Provide</a></li>
|
||||
<li><a href="#org76d41d4">2.2.3. Compute</a></li>
|
||||
<li><a href="#org6897d0f">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org7c23b19">2.2.1. Get</a></li>
|
||||
<li><a href="#org843cbf1">2.2.2. Provide</a></li>
|
||||
<li><a href="#org292cdc3">2.2.3. Compute</a></li>
|
||||
<li><a href="#org6c5235a">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b3a113">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org985db43">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org4afb43b">2.3.1. Get</a></li>
|
||||
<li><a href="#org899f1da">2.3.2. Provide</a></li>
|
||||
<li><a href="#org074c46e">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgee120b3">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org4e53e40">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb13a26f">2.3.2. Provide</a></li>
|
||||
<li><a href="#orga7e6552">2.3.3. Compute</a></li>
|
||||
<li><a href="#org8ff7c4c">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf99a0b">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org933bc85">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgafea0cf">2.4.1. Compute</a></li>
|
||||
<li><a href="#org9fc9ec9">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org4514659">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgbb808ce">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5065e28">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgf403bc2">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org2c13ab3">2.5.1. Compute</a></li>
|
||||
<li><a href="#org68278da">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org49dd3e7">2.5.1. Compute</a></li>
|
||||
<li><a href="#org4ead9de">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84e58fc">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orga5e9494">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfbcbdd">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org1bc66a8">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf00f5e2">2.7. Test</a></li>
|
||||
<li><a href="#org75d4967">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd45267e" class="outline-2">
|
||||
<h2 id="orgd45267e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf2d476e" class="outline-2">
|
||||
<h2 id="orgf2d476e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ce86e2" class="outline-3">
|
||||
<h3 id="org6ce86e2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org88e744f" class="outline-3">
|
||||
<h3 id="org88e744f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge441908" class="outline-3">
|
||||
<h3 id="orge441908"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb347537" class="outline-3">
|
||||
<h3 id="orgb347537"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb0529d" class="outline-3">
|
||||
<h3 id="orgcb0529d"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org1e4fe64" class="outline-3">
|
||||
<h3 id="org1e4fe64"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb946a3" class="outline-3">
|
||||
<h3 id="orgfb946a3"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgb435f5c" class="outline-3">
|
||||
<h3 id="orgb435f5c"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org737bdca" class="outline-4">
|
||||
<h4 id="org737bdca"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org6156bf5" class="outline-4">
|
||||
<h4 id="org6156bf5"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabda7aa" class="outline-3">
|
||||
<h3 id="orgabda7aa"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org849d2e5" class="outline-3">
|
||||
<h3 id="org849d2e5"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde188c7" class="outline-4">
|
||||
<h4 id="orgde188c7"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orga5380af" class="outline-4">
|
||||
<h4 id="orga5380af"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2008904" class="outline-2">
|
||||
<h2 id="org2008904"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7c182ee" class="outline-2">
|
||||
<h2 id="org7c182ee"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgefca16d" class="outline-3">
|
||||
<h3 id="orgefca16d"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org066fe00" class="outline-3">
|
||||
<h3 id="org066fe00"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgf2797b2" class="outline-3">
|
||||
<h3 id="orgf2797b2"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org04340ad" class="outline-3">
|
||||
<h3 id="org04340ad"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc3fc9aa" class="outline-4">
|
||||
<h4 id="orgc3fc9aa"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7c23b19" class="outline-4">
|
||||
<h4 id="org7c23b19"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b143d1" class="outline-4">
|
||||
<h4 id="org7b143d1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org843cbf1" class="outline-4">
|
||||
<h4 id="org843cbf1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76d41d4" class="outline-4">
|
||||
<h4 id="org76d41d4"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org292cdc3" class="outline-4">
|
||||
<h4 id="org292cdc3"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orge7f4f6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdd522eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6897d0f" class="outline-4">
|
||||
<h4 id="org6897d0f"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org6c5235a" class="outline-4">
|
||||
<h4 id="org6c5235a"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b3a113" class="outline-3">
|
||||
<h3 id="org1b3a113"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org985db43" class="outline-3">
|
||||
<h3 id="org985db43"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org4afb43b" class="outline-4">
|
||||
<h4 id="org4afb43b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4e53e40" class="outline-4">
|
||||
<h4 id="org4e53e40"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org899f1da" class="outline-4">
|
||||
<h4 id="org899f1da"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb13a26f" class="outline-4">
|
||||
<h4 id="orgb13a26f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org074c46e" class="outline-4">
|
||||
<h4 id="org074c46e"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orga7e6552" class="outline-4">
|
||||
<h4 id="orga7e6552"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org4714be4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga75db36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee120b3" class="outline-4">
|
||||
<h4 id="orgee120b3"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org8ff7c4c" class="outline-4">
|
||||
<h4 id="org8ff7c4c"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf99a0b" class="outline-3">
|
||||
<h3 id="orgbf99a0b"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org933bc85" class="outline-3">
|
||||
<h3 id="org933bc85"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgafea0cf" class="outline-4">
|
||||
<h4 id="orgafea0cf"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org4514659" class="outline-4">
|
||||
<h4 id="org4514659"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgdbc4973" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgecda581" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fc9ec9" class="outline-4">
|
||||
<h4 id="org9fc9ec9"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgbb808ce" class="outline-4">
|
||||
<h4 id="orgbb808ce"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5065e28" class="outline-3">
|
||||
<h3 id="org5065e28"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgf403bc2" class="outline-3">
|
||||
<h3 id="orgf403bc2"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org2c13ab3" class="outline-4">
|
||||
<h4 id="org2c13ab3"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org49dd3e7" class="outline-4">
|
||||
<h4 id="org49dd3e7"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org3a3107d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86038c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68278da" class="outline-4">
|
||||
<h4 id="org68278da"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4ead9de" class="outline-4">
|
||||
<h4 id="org4ead9de"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84e58fc" class="outline-3">
|
||||
<h3 id="org84e58fc"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orga5e9494" class="outline-3">
|
||||
<h3 id="orga5e9494"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,13 +2341,13 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfbcbdd" class="outline-4">
|
||||
<h4 id="orgcfbcbdd"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org1bc66a8" class="outline-4">
|
||||
<h4 id="org1bc66a8"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf00f5e2" class="outline-3">
|
||||
<h3 id="orgf00f5e2"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org75d4967" class="outline-3">
|
||||
<h3 id="org75d4967"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org68b2dae">1. Context</a>
|
||||
<li><a href="#orgc99d786">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3bc414">1.1. Data structure</a></li>
|
||||
<li><a href="#org80a66e1">1.2. Access functions</a></li>
|
||||
<li><a href="#org911256c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3bcce1c">1.4. Test</a></li>
|
||||
<li><a href="#orgc55d270">1.1. Data structure</a></li>
|
||||
<li><a href="#orga465a0d">1.2. Access functions</a></li>
|
||||
<li><a href="#org4762546">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge15dfb0">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc940f60">2. Computation</a>
|
||||
<li><a href="#org8701743">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1e949bf">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orge144d39">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgabfdecc">2.1.1. Get</a></li>
|
||||
<li><a href="#org3242a61">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4cafdba">2.1.3. Test</a></li>
|
||||
<li><a href="#org66a7a08">2.1.1. Get</a></li>
|
||||
<li><a href="#org6d9b2b4">2.1.2. Compute</a></li>
|
||||
<li><a href="#org55eb743">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2415263">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org120be2b">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7fe799f">2.2.1. Get</a></li>
|
||||
<li><a href="#org9728bac">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge464066">2.2.3. Test</a></li>
|
||||
<li><a href="#org371dbb1">2.2.1. Get</a></li>
|
||||
<li><a href="#org0a9e672">2.2.2. Compute</a></li>
|
||||
<li><a href="#org941f89c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68b2dae" class="outline-2">
|
||||
<h2 id="org68b2dae"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc99d786" class="outline-2">
|
||||
<h2 id="orgc99d786"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3bc414" class="outline-3">
|
||||
<h3 id="orgf3bc414"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc55d270" class="outline-3">
|
||||
<h3 id="orgc55d270"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80a66e1" class="outline-3">
|
||||
<h3 id="org80a66e1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga465a0d" class="outline-3">
|
||||
<h3 id="orga465a0d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org911256c" class="outline-3">
|
||||
<h3 id="org911256c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4762546" class="outline-3">
|
||||
<h3 id="org4762546"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bcce1c" class="outline-3">
|
||||
<h3 id="org3bcce1c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orge15dfb0" class="outline-3">
|
||||
<h3 id="orge15dfb0"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc940f60" class="outline-2">
|
||||
<h2 id="orgc940f60"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8701743" class="outline-2">
|
||||
<h2 id="org8701743"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e949bf" class="outline-3">
|
||||
<h3 id="org1e949bf"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orge144d39" class="outline-3">
|
||||
<h3 id="orge144d39"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgabfdecc" class="outline-4">
|
||||
<h4 id="orgabfdecc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org66a7a08" class="outline-4">
|
||||
<h4 id="org66a7a08"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3242a61" class="outline-4">
|
||||
<h4 id="org3242a61"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org6d9b2b4" class="outline-4">
|
||||
<h4 id="org6d9b2b4"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0573fbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf5ff9a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cafdba" class="outline-4">
|
||||
<h4 id="org4cafdba"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org55eb743" class="outline-4">
|
||||
<h4 id="org55eb743"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2415263" class="outline-3">
|
||||
<h3 id="org2415263"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org120be2b" class="outline-3">
|
||||
<h3 id="org120be2b"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fe799f" class="outline-4">
|
||||
<h4 id="org7fe799f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org371dbb1" class="outline-4">
|
||||
<h4 id="org371dbb1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9728bac" class="outline-4">
|
||||
<h4 id="org9728bac"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0a9e672" class="outline-4">
|
||||
<h4 id="org0a9e672"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org17e37f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef2ed76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge464066" class="outline-4">
|
||||
<h4 id="orge464066"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org941f89c" class="outline-4">
|
||||
<h4 id="org941f89c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8c8df80">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1138ca2">2. Precision</a></li>
|
||||
<li><a href="#orga006392">3. Range</a></li>
|
||||
<li><a href="#orgfaf49df">4. Helper functions</a></li>
|
||||
<li><a href="#org0064cbb">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org8a64020">2. Precision</a></li>
|
||||
<li><a href="#orgb02da8f">3. Range</a></li>
|
||||
<li><a href="#org1905bde">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c8df80" class="outline-2">
|
||||
<h2 id="org8c8df80"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org0064cbb" class="outline-2">
|
||||
<h2 id="org0064cbb"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgeb459a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37b4233" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1138ca2" class="outline-2">
|
||||
<h2 id="org1138ca2"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org8a64020" class="outline-2">
|
||||
<h2 id="org8a64020"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga006392" class="outline-2">
|
||||
<h2 id="orga006392"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgb02da8f" class="outline-2">
|
||||
<h2 id="orgb02da8f"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfaf49df" class="outline-2">
|
||||
<h2 id="orgfaf49df"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org1905bde" class="outline-2">
|
||||
<h2 id="org1905bde"><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.
|
||||
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org710690a">1. Context</a>
|
||||
<li><a href="#orgaa0ef63">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1a8a322">1.1. Data structure</a></li>
|
||||
<li><a href="#orgefed827">1.2. Access functions</a>
|
||||
<li><a href="#org20a2051">1.1. Data structure</a></li>
|
||||
<li><a href="#org20c0cbb">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org205e107">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org2f80dd6">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org1fe0d9d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org35139e8">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f47e17">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcfa8225">1.4. Test</a></li>
|
||||
<li><a href="#org9bca6b4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8e51f72">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org710690a" class="outline-2">
|
||||
<h2 id="org710690a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgaa0ef63" class="outline-2">
|
||||
<h2 id="orgaa0ef63"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a8a322" class="outline-3">
|
||||
<h3 id="org1a8a322"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org20a2051" class="outline-3">
|
||||
<h3 id="org20a2051"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefed827" class="outline-3">
|
||||
<h3 id="orgefed827"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org20c0cbb" class="outline-3">
|
||||
<h3 id="org20c0cbb"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org205e107" class="outline-4">
|
||||
<h4 id="org205e107"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org1fe0d9d" class="outline-4">
|
||||
<h4 id="org1fe0d9d"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f80dd6" class="outline-4">
|
||||
<h4 id="org2f80dd6"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org35139e8" class="outline-4">
|
||||
<h4 id="org35139e8"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0f47e17" class="outline-3">
|
||||
<h3 id="org0f47e17"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9bca6b4" class="outline-3">
|
||||
<h3 id="org9bca6b4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcfa8225" class="outline-3">
|
||||
<h3 id="orgcfa8225"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8e51f72" class="outline-3">
|
||||
<h3 id="org8e51f72"><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> */
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-06-14 Wed 09:46 -->
|
||||
<!-- 2023-06-14 Wed 09:47 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,76 +346,76 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org27a436c">1. Headers</a></li>
|
||||
<li><a href="#orgf58108b">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org4b1c5b0">1. Headers</a></li>
|
||||
<li><a href="#org6708b6e">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org9f0b731">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgf45872b">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge536334">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org3c03c3b">2.1.2. API</a></li>
|
||||
<li><a href="#org2dbae6f">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org83ec07b">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org860f3b5">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orge8ddf30">2.1.2. API</a></li>
|
||||
<li><a href="#orgb396d03">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd8f734a">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5ef851">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgaf4c1b8">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1227a52">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8140871">2.1.6. C sources</a></li>
|
||||
<li><a href="#orge6c228e">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3e68359">2.1.8. Performance</a></li>
|
||||
<li><a href="#org92367b6">2.1.9. Tests</a></li>
|
||||
<li><a href="#org6869156">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc296f73">2.1.6. C sources</a></li>
|
||||
<li><a href="#org2b962bf">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5420a40">2.1.8. Performance</a></li>
|
||||
<li><a href="#org240d0fd">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5460103">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org1ed53ed">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org6592108">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org17b0043">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org243956f">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org2c1fa99">3.1.2. API</a></li>
|
||||
<li><a href="#orge96e0f9">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org700bf54">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8ed9419">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org30aaa05">3.1.2. API</a></li>
|
||||
<li><a href="#orgbfe4552">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org3556c4a">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge572007">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orge781f41">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc650b45">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgacd6d40">3.1.6. C sources</a></li>
|
||||
<li><a href="#org3ab85d6">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org61be529">3.1.8. Performance</a></li>
|
||||
<li><a href="#org32049a0">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org23d9838">3.1.6. C sources</a></li>
|
||||
<li><a href="#org1cc37a6">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org48fbcba">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22f59b5">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org9a5e14b">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org1fa260d">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgc03999d">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org519fc6a">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org2033ca0">4.1.2. API</a></li>
|
||||
<li><a href="#org2728d8b">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org161eb2a">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org19afd35">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org9170388">4.1.2. API</a></li>
|
||||
<li><a href="#orgfc4bb45">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org2d65d65">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org62e1915">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgf96bdaf">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ff54a1">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6b8ec08">4.1.6. C source</a></li>
|
||||
<li><a href="#org26bd8ec">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgab31dbb">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org0cdcfef">4.1.9. Test</a></li>
|
||||
<li><a href="#org5b1c387">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd8b620e">4.1.6. C source</a></li>
|
||||
<li><a href="#org4bcff86">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgfec54e0">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org205dc97">4.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc801364">5. End of files</a></li>
|
||||
<li><a href="#org8527ce0">5. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27a436c" class="outline-2">
|
||||
<h2 id="org27a436c"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org4b1c5b0" class="outline-2">
|
||||
<h2 id="org4b1c5b0"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -437,17 +437,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf58108b" class="outline-2">
|
||||
<h2 id="orgf58108b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org6708b6e" class="outline-2">
|
||||
<h2 id="org6708b6e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9f0b731" class="outline-3">
|
||||
<h3 id="org9f0b731"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgf45872b" class="outline-3">
|
||||
<h3 id="orgf45872b"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge536334" class="outline-4">
|
||||
<h4 id="orge536334"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org860f3b5" class="outline-4">
|
||||
<h4 id="org860f3b5"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -497,10 +497,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c03c3b" class="outline-4">
|
||||
<h4 id="org3c03c3b"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-orge8ddf30" class="outline-4">
|
||||
<h4 id="orge8ddf30"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgac6e1c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35d14ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -588,8 +588,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dbae6f" class="outline-4">
|
||||
<h4 id="org2dbae6f"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb396d03" class="outline-4">
|
||||
<h4 id="orgb396d03"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83ec07b" class="outline-4">
|
||||
<h4 id="org83ec07b"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgd8f734a" class="outline-4">
|
||||
<h4 id="orgd8f734a"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -700,8 +700,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5ef851" class="outline-5">
|
||||
<h5 id="orgb5ef851"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgaf4c1b8" class="outline-5">
|
||||
<h5 id="orgaf4c1b8"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -713,8 +713,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1227a52" class="outline-4">
|
||||
<h4 id="org1227a52"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org6869156" class="outline-4">
|
||||
<h4 id="org6869156"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -760,8 +760,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8140871" class="outline-4">
|
||||
<h4 id="org8140871"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgc296f73" class="outline-4">
|
||||
<h4 id="orgc296f73"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -879,7 +879,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgccdb7ca"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="org70bbcfe"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -955,7 +955,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgee6cd95"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org61d843e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1039,7 +1039,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org99cbf4c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgfd6f8bc"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2679,14 +2679,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6c228e" class="outline-4">
|
||||
<h4 id="orge6c228e"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org2b962bf" class="outline-4">
|
||||
<h4 id="org2b962bf"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e68359" class="outline-4">
|
||||
<h4 id="org3e68359"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org5420a40" class="outline-4">
|
||||
<h4 id="org5420a40"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2695,8 +2695,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org92367b6" class="outline-4">
|
||||
<h4 id="org92367b6"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org240d0fd" class="outline-4">
|
||||
<h4 id="org240d0fd"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2764,17 +2764,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5460103" class="outline-2">
|
||||
<h2 id="org5460103"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org1ed53ed" class="outline-2">
|
||||
<h2 id="org1ed53ed"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6592108" class="outline-3">
|
||||
<h3 id="org6592108"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org17b0043" class="outline-3">
|
||||
<h3 id="org17b0043"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org243956f" class="outline-4">
|
||||
<h4 id="org243956f"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8ed9419" class="outline-4">
|
||||
<h4 id="org8ed9419"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2802,10 +2802,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c1fa99" class="outline-4">
|
||||
<h4 id="org2c1fa99"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org30aaa05" class="outline-4">
|
||||
<h4 id="org30aaa05"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org8f1dca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f896da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2914,8 +2914,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge96e0f9" class="outline-4">
|
||||
<h4 id="orge96e0f9"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgbfe4552" class="outline-4">
|
||||
<h4 id="orgbfe4552"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2932,8 +2932,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org700bf54" class="outline-4">
|
||||
<h4 id="org700bf54"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org3556c4a" class="outline-4">
|
||||
<h4 id="org3556c4a"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3054,8 +3054,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge572007" class="outline-5">
|
||||
<h5 id="orge572007"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orge781f41" class="outline-5">
|
||||
<h5 id="orge781f41"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3068,8 +3068,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc650b45" class="outline-4">
|
||||
<h4 id="orgc650b45"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org32049a0" class="outline-4">
|
||||
<h4 id="org32049a0"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3124,8 +3124,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacd6d40" class="outline-4">
|
||||
<h4 id="orgacd6d40"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org23d9838" class="outline-4">
|
||||
<h4 id="org23d9838"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3214,7 +3214,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org79c00c4"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="org188f65f"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3298,7 +3298,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org713d744"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org82ac861"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3390,7 +3390,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgc538a14"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orge85eff5"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ab85d6" class="outline-4">
|
||||
<h4 id="org3ab85d6"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org1cc37a6" class="outline-4">
|
||||
<h4 id="org1cc37a6"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61be529" class="outline-4">
|
||||
<h4 id="org61be529"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org48fbcba" class="outline-4">
|
||||
<h4 id="org48fbcba"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org22f59b5" class="outline-2">
|
||||
<h2 id="org22f59b5"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org9a5e14b" class="outline-2">
|
||||
<h2 id="org9a5e14b"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org1fa260d" class="outline-3">
|
||||
<h3 id="org1fa260d"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgc03999d" class="outline-3">
|
||||
<h3 id="orgc03999d"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org519fc6a" class="outline-4">
|
||||
<h4 id="org519fc6a"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org19afd35" class="outline-4">
|
||||
<h4 id="org19afd35"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2033ca0" class="outline-4">
|
||||
<h4 id="org2033ca0"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org9170388" class="outline-4">
|
||||
<h4 id="org9170388"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgf656250" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1b2a33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5523,8 +5523,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2728d8b" class="outline-4">
|
||||
<h4 id="org2728d8b"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgfc4bb45" class="outline-4">
|
||||
<h4 id="orgfc4bb45"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -5539,8 +5539,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org161eb2a" class="outline-4">
|
||||
<h4 id="org161eb2a"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2d65d65" class="outline-4">
|
||||
<h4 id="org2d65d65"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5623,8 +5623,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62e1915" class="outline-5">
|
||||
<h5 id="org62e1915"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf96bdaf" class="outline-5">
|
||||
<h5 id="orgf96bdaf"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -5637,8 +5637,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ff54a1" class="outline-4">
|
||||
<h4 id="org9ff54a1"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org5b1c387" class="outline-4">
|
||||
<h4 id="org5b1c387"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -5684,11 +5684,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b8ec08" class="outline-4">
|
||||
<h4 id="org6b8ec08"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgd8b620e" class="outline-4">
|
||||
<h4 id="orgd8b620e"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org1a29820"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org1206191"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -6096,14 +6096,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26bd8ec" class="outline-4">
|
||||
<h4 id="org26bd8ec"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4bcff86" class="outline-4">
|
||||
<h4 id="org4bcff86"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab31dbb" class="outline-4">
|
||||
<h4 id="orgab31dbb"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgfec54e0" class="outline-4">
|
||||
<h4 id="orgfec54e0"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -6111,8 +6111,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cdcfef" class="outline-4">
|
||||
<h4 id="org0cdcfef"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div id="outline-container-org205dc97" class="outline-4">
|
||||
<h4 id="org205dc97"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -6150,8 +6150,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgc801364" class="outline-2">
|
||||
<h2 id="orgc801364"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div id="outline-container-org8527ce0" class="outline-2">
|
||||
<h2 id="org8527ce0"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -6165,7 +6165,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 09:46</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 09:47</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-06-14 Wed 09:46 -->
|
||||
<!-- 2023-06-14 Wed 09:47 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga7c340d">1. CHBrClF</a>
|
||||
<li><a href="#orgb67e5c9">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org75ef1ad">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org41f74b2">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org662f465">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4b93333">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgce58886">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3bd23c5">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org657316c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org3fbe893">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbd979e0">2. N2</a>
|
||||
<li><a href="#org9bafe84">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org85c7ffd">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org79b6489">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5bb3f25">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org44b0bb1">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9893d3c">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org626e516">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7c340d" class="outline-2">
|
||||
<h2 id="orga7c340d"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgb67e5c9" class="outline-2">
|
||||
<h2 id="orgb67e5c9"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org75ef1ad" class="outline-3">
|
||||
<h3 id="org75ef1ad"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgce58886" class="outline-3">
|
||||
<h3 id="orgce58886"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41f74b2" class="outline-3">
|
||||
<h3 id="org41f74b2"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org3bd23c5" class="outline-3">
|
||||
<h3 id="org3bd23c5"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org662f465" class="outline-3">
|
||||
<h3 id="org662f465"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org657316c" class="outline-3">
|
||||
<h3 id="org657316c"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b93333" class="outline-3">
|
||||
<h3 id="org4b93333"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org3fbe893" class="outline-3">
|
||||
<h3 id="org3fbe893"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd979e0" class="outline-2">
|
||||
<h2 id="orgbd979e0"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org9bafe84" class="outline-2">
|
||||
<h2 id="org9bafe84"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85c7ffd" class="outline-3">
|
||||
<h3 id="org85c7ffd"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org44b0bb1" class="outline-3">
|
||||
<h3 id="org44b0bb1"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79b6489" class="outline-3">
|
||||
<h3 id="org79b6489"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9893d3c" class="outline-3">
|
||||
<h3 id="org9893d3c"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bb3f25" class="outline-3">
|
||||
<h3 id="org5bb3f25"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org626e516" class="outline-3">
|
||||
<h3 id="org626e516"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-06-14 Wed 09:46</p>
|
||||
<p class="date">Created: 2023-06-14 Wed 09:47</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga34f51a">1. Local functions</a>
|
||||
<li><a href="#orgc144e5f">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgca64614">1.1. Open file</a></li>
|
||||
<li><a href="#orgccb7e4d">1.2. Electron</a></li>
|
||||
<li><a href="#orgc95dfb9">1.3. Nucleus</a>
|
||||
<li><a href="#org1db0b23">1.1. Open file</a></li>
|
||||
<li><a href="#orgbecba06">1.2. Electron</a></li>
|
||||
<li><a href="#orgcd44bb6">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orga7b8d84">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org57ba891">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org297c391">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgecbf790">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orga380c26">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org16f83dc">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2a4750">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org80b090b">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org907a187">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org30d0d38">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org60c15c7">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org4b4933b">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgacf16da">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb8b25ad">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgb710c58">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org88deb74">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgf527af7">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org8394b94">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgcaf8b59">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8741c1c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc2adc5a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org49e11c8">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org8e50678">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9230e16">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org012d2f0">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org4648e02">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org95ba99c">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org27ab9cd">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org3c41f06">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org5281b61">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgf0c2966">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org6d08451">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge6d7e80">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org6b0229d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc8267b0">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orge5e9866">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfdab3a7">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgf021932">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org42aee15">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgafe4027">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org9981bea">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org2250341">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org45c000d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org442f2b9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org164c821">2. Read everything</a></li>
|
||||
<li><a href="#orgf21af49">3. Test</a>
|
||||
<li><a href="#org918896a">2. Read everything</a></li>
|
||||
<li><a href="#org4fd27e4">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgd41a299">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org329a9f9">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org187b6cb">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org943e3b6">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orge2f9796">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2f80f0c">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org2e9837b">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org13b2679">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga34f51a" class="outline-2">
|
||||
<h2 id="orga34f51a"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgc144e5f" class="outline-2">
|
||||
<h2 id="orgc144e5f"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca64614" class="outline-3">
|
||||
<h3 id="orgca64614"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org1db0b23" class="outline-3">
|
||||
<h3 id="org1db0b23"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccb7e4d" class="outline-3">
|
||||
<h3 id="orgccb7e4d"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgbecba06" class="outline-3">
|
||||
<h3 id="orgbecba06"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc95dfb9" class="outline-3">
|
||||
<h3 id="orgc95dfb9"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgcd44bb6" class="outline-3">
|
||||
<h3 id="orgcd44bb6"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7b8d84" class="outline-4">
|
||||
<h4 id="orga7b8d84"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgecbf790" class="outline-4">
|
||||
<h4 id="orgecbf790"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57ba891" class="outline-4">
|
||||
<h4 id="org57ba891"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orga380c26" class="outline-4">
|
||||
<h4 id="orga380c26"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org297c391" class="outline-4">
|
||||
<h4 id="org297c391"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org16f83dc" class="outline-4">
|
||||
<h4 id="org16f83dc"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2a4750" class="outline-3">
|
||||
<h3 id="orgf2a4750"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org80b090b" class="outline-3">
|
||||
<h3 id="org80b090b"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org907a187" class="outline-4">
|
||||
<h4 id="org907a187"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org8e50678" class="outline-4">
|
||||
<h4 id="org8e50678"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30d0d38" class="outline-4">
|
||||
<h4 id="org30d0d38"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org9230e16" class="outline-4">
|
||||
<h4 id="org9230e16"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60c15c7" class="outline-4">
|
||||
<h4 id="org60c15c7"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org012d2f0" class="outline-4">
|
||||
<h4 id="org012d2f0"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b4933b" class="outline-4">
|
||||
<h4 id="org4b4933b"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org4648e02" class="outline-4">
|
||||
<h4 id="org4648e02"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacf16da" class="outline-4">
|
||||
<h4 id="orgacf16da"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org95ba99c" class="outline-4">
|
||||
<h4 id="org95ba99c"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8b25ad" class="outline-4">
|
||||
<h4 id="orgb8b25ad"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org27ab9cd" class="outline-4">
|
||||
<h4 id="org27ab9cd"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb710c58" class="outline-4">
|
||||
<h4 id="orgb710c58"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org3c41f06" class="outline-4">
|
||||
<h4 id="org3c41f06"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88deb74" class="outline-4">
|
||||
<h4 id="org88deb74"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org5281b61" class="outline-4">
|
||||
<h4 id="org5281b61"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf527af7" class="outline-4">
|
||||
<h4 id="orgf527af7"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgf0c2966" class="outline-4">
|
||||
<h4 id="orgf0c2966"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8394b94" class="outline-4">
|
||||
<h4 id="org8394b94"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org6d08451" class="outline-4">
|
||||
<h4 id="org6d08451"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaf8b59" class="outline-4">
|
||||
<h4 id="orgcaf8b59"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orge6d7e80" class="outline-4">
|
||||
<h4 id="orge6d7e80"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8741c1c" class="outline-4">
|
||||
<h4 id="org8741c1c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org6b0229d" class="outline-4">
|
||||
<h4 id="org6b0229d"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2adc5a" class="outline-4">
|
||||
<h4 id="orgc2adc5a"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgc8267b0" class="outline-4">
|
||||
<h4 id="orgc8267b0"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49e11c8" class="outline-4">
|
||||
<h4 id="org49e11c8"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orge5e9866" class="outline-4">
|
||||
<h4 id="orge5e9866"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfdab3a7" class="outline-3">
|
||||
<h3 id="orgfdab3a7"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf021932" class="outline-3">
|
||||
<h3 id="orgf021932"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42aee15" class="outline-4">
|
||||
<h4 id="org42aee15"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org9981bea" class="outline-4">
|
||||
<h4 id="org9981bea"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafe4027" class="outline-4">
|
||||
<h4 id="orgafe4027"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org2250341" class="outline-4">
|
||||
<h4 id="org2250341"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45c000d" class="outline-3">
|
||||
<h3 id="org45c000d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org442f2b9" class="outline-3">
|
||||
<h3 id="org442f2b9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org164c821" class="outline-2">
|
||||
<h2 id="org164c821"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org918896a" class="outline-2">
|
||||
<h2 id="org918896a"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf21af49" class="outline-2">
|
||||
<h2 id="orgf21af49"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org4fd27e4" class="outline-2">
|
||||
<h2 id="org4fd27e4"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd41a299" class="outline-4">
|
||||
<h4 id="orgd41a299"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orge2f9796" class="outline-4">
|
||||
<h4 id="orge2f9796"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org329a9f9" class="outline-4">
|
||||
<h4 id="org329a9f9"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org2f80f0c" class="outline-4">
|
||||
<h4 id="org2f80f0c"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org187b6cb" class="outline-4">
|
||||
<h4 id="org187b6cb"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org2e9837b" class="outline-4">
|
||||
<h4 id="org2e9837b"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org943e3b6" class="outline-4">
|
||||
<h4 id="org943e3b6"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org13b2679" class="outline-4">
|
||||
<h4 id="org13b2679"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9fe7e9e">1. Verificarlo probes</a>
|
||||
<li><a href="#org1d78874">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org0eae625">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8e5fee5">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org9ced356">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc13e1b6">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgcf08691">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgcb03441">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga6e12b9">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org1ef4050">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org3452236">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgfb9b322">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05f86dd">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org09d4383">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fe7e9e" class="outline-2">
|
||||
<h2 id="org9fe7e9e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org1d78874" class="outline-2">
|
||||
<h2 id="org1d78874"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0eae625" class="outline-3">
|
||||
<h3 id="org0eae625"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orgcb03441" class="outline-3">
|
||||
<h3 id="orgcb03441"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e5fee5" class="outline-3">
|
||||
<h3 id="org8e5fee5"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orga6e12b9" class="outline-3">
|
||||
<h3 id="orga6e12b9"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ced356" class="outline-3">
|
||||
<h3 id="org9ced356"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org1ef4050" class="outline-3">
|
||||
<h3 id="org1ef4050"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc13e1b6" class="outline-3">
|
||||
<h3 id="orgc13e1b6"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org3452236" class="outline-3">
|
||||
<h3 id="org3452236"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf08691" class="outline-3">
|
||||
<h3 id="orgcf08691"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orgfb9b322" class="outline-3">
|
||||
<h3 id="orgfb9b322"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05f86dd" class="outline-2">
|
||||
<h2 id="org05f86dd"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org09d4383" class="outline-2">
|
||||
<h2 id="org09d4383"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
|
||||
Loading…
Reference in New Issue
Block a user