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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-05-05 Thu 18:51 -->
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<!-- 2022-05-10 Tue 13:51 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -361,7 +361,7 @@ and bug reports should be submitted at
|
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
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</div>
|
||||
</body>
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@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-05-05 Thu 18:50 -->
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<!-- 2022-05-10 Tue 13:51 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Code examples</title>
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@ -311,14 +311,14 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
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||||
<li><a href="#orgd11228b">1. Checking errors</a></li>
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<li><a href="#orgc61be1e">2. Computing an atomic orbital on a grid</a></li>
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<li><a href="#orga0af7a1">1. Checking errors</a></li>
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<li><a href="#org179b04d">2. Computing an atomic orbital on a grid</a></li>
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</ul>
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</div>
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</div>
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<div id="outline-container-orgd11228b" class="outline-2">
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<h2 id="orgd11228b"><span class="section-number-2">1</span> Checking errors</h2>
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<div id="outline-container-orga0af7a1" class="outline-2">
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<h2 id="orga0af7a1"><span class="section-number-2">1</span> Checking errors</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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All QMCkl functions return an error code. A convenient way to handle
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@ -327,7 +327,7 @@ error in text format and exits the program.
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</p>
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<div class="org-src-container">
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<pre class="src src-f90" id="orgce9dec0"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
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<pre class="src src-f90" id="orgbfaf5f8"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
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<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
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<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
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<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
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@ -345,8 +345,8 @@ error in text format and exits the program.
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</div>
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</div>
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<div id="outline-container-orgc61be1e" class="outline-2">
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<h2 id="orgc61be1e"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
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<div id="outline-container-org179b04d" class="outline-2">
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<h2 id="org179b04d"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The following program, in Fortran, computes the values of an atomic
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@ -564,7 +564,7 @@ We finally print the value of the AO:
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2022-05-05 Thu 18:50</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
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||||
|
||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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||||
<head>
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||||
<!-- 2022-05-05 Thu 18:51 -->
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||||
<!-- 2022-05-10 Tue 13:51 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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@ -333,36 +333,36 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org58d927f">1. Installing QMCkl</a>
|
||||
<li><a href="#org15e31db">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org962cc9d">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org6f36ff9">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgea3b818">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org148d00b">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="#org1d20e4e">2. Using QMCkl</a></li>
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<li><a href="#orgdc1e6c2">3. Developing in QMCkl</a>
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<li><a href="#org6057c89">2. Using QMCkl</a></li>
|
||||
<li><a href="#org2fb203c">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org12b4e27">3.1. Literate programming</a></li>
|
||||
<li><a href="#org58c7120">3.2. Source code editing</a></li>
|
||||
<li><a href="#org4d5d5a6">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgb34e596">3.4. Coding rules</a></li>
|
||||
<li><a href="#org0e349f1">3.5. Design of the library</a></li>
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||||
<li><a href="#org825b49b">3.6. Naming conventions</a></li>
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||||
<li><a href="#org00df3f0">3.7. Application programming interface</a></li>
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<li><a href="#orgaff2407">3.8. Global state</a></li>
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<li><a href="#orge4d5eb0">3.9. Headers</a></li>
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||||
<li><a href="#orgb2c778f">3.10. Low-level functions</a></li>
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<li><a href="#org757ff08">3.11. High-level functions</a></li>
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||||
<li><a href="#org0fe970c">3.12. Numerical precision</a></li>
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||||
<li><a href="#org03c396c">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgc50a1b1">3.1. Literate programming</a></li>
|
||||
<li><a href="#org4cb77bb">3.2. Source code editing</a></li>
|
||||
<li><a href="#org1f3cfbc">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org091f2c9">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgb7ddbd5">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgd63c16d">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org0cc919c">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org0258e4d">3.8. Global state</a></li>
|
||||
<li><a href="#org94170ce">3.9. Headers</a></li>
|
||||
<li><a href="#orgea9ff26">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgaf631ad">3.11. High-level functions</a></li>
|
||||
<li><a href="#org1b021e6">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org42b4c6a">3.13. Algorithms</a></li>
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||||
</ul>
|
||||
</li>
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||||
</ul>
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org58d927f" class="outline-2">
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||||
<h2 id="org58d927f"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org15e31db" class="outline-2">
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||||
<h2 id="org15e31db"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
|
||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-org962cc9d" class="outline-3">
|
||||
<h3 id="org962cc9d"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-orgea3b818" class="outline-3">
|
||||
<h3 id="orgea3b818"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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||||
<div class="outline-text-3" id="text-1-1">
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||||
<p>
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||||
QMCkl is built with GNU Autotools, so the usual
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||||
@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org6f36ff9" class="outline-3">
|
||||
<h3 id="org6f36ff9"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org148d00b" class="outline-3">
|
||||
<h3 id="org148d00b"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To compile from the source repository, additional dependencies are
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||||
@ -409,8 +409,8 @@ to be executed first.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d20e4e" class="outline-2">
|
||||
<h2 id="org1d20e4e"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org6057c89" class="outline-2">
|
||||
<h2 id="org6057c89"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
|
||||
@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc1e6c2" class="outline-2">
|
||||
<h2 id="orgdc1e6c2"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org2fb203c" class="outline-2">
|
||||
<h2 id="org2fb203c"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org12b4e27" class="outline-3">
|
||||
<h3 id="org12b4e27"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-orgc50a1b1" class="outline-3">
|
||||
<h3 id="orgc50a1b1"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
In a traditional source code, most of the lines of source files of a program
|
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@ -494,8 +494,8 @@ tarball contains the generated source code.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org58c7120" class="outline-3">
|
||||
<h3 id="org58c7120"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org4cb77bb" class="outline-3">
|
||||
<h3 id="org4cb77bb"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
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>.
|
||||
@ -526,8 +526,8 @@ org-mode.
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||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d5d5a6" class="outline-3">
|
||||
<h3 id="org4d5d5a6"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org1f3cfbc" class="outline-3">
|
||||
<h3 id="org1f3cfbc"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
|
||||
@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb34e596" class="outline-3">
|
||||
<h3 id="orgb34e596"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org091f2c9" class="outline-3">
|
||||
<h3 id="org091f2c9"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e349f1" class="outline-3">
|
||||
<h3 id="org0e349f1"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgb7ddbd5" class="outline-3">
|
||||
<h3 id="orgb7ddbd5"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -624,8 +624,8 @@ functions (see below).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org825b49b" class="outline-3">
|
||||
<h3 id="org825b49b"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgd63c16d" class="outline-3">
|
||||
<h3 id="orgd63c16d"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00df3f0" class="outline-3">
|
||||
<h3 id="org00df3f0"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org0cc919c" class="outline-3">
|
||||
<h3 id="org0cc919c"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
|
||||
@ -679,15 +679,15 @@ bindings in other languages in other repositories.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaff2407" class="outline-3">
|
||||
<h3 id="orgaff2407"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org0258e4d" class="outline-3">
|
||||
<h3 id="org0258e4d"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org905322d">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org9269a56">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4d5eb0" class="outline-3">
|
||||
<h3 id="orge4d5eb0"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org94170ce" class="outline-3">
|
||||
<h3 id="org94170ce"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2c778f" class="outline-3">
|
||||
<h3 id="orgb2c778f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgea9ff26" class="outline-3">
|
||||
<h3 id="orgea9ff26"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org905322d"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org9269a56"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
if they need temporary memory it should be provided in input.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org757ff08" class="outline-3">
|
||||
<h3 id="org757ff08"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgaf631ad" class="outline-3">
|
||||
<h3 id="orgaf631ad"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fe970c" class="outline-3">
|
||||
<h3 id="org0fe970c"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org1b021e6" class="outline-3">
|
||||
<h3 id="org1b021e6"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -828,7 +828,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org905322d"><code>context</code></a> variable.
|
||||
specified in the <a href="#org9269a56"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03c396c" class="outline-3">
|
||||
<h3 id="org03c396c"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org42b4c6a" class="outline-3">
|
||||
<h3 id="org42b4c6a"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
180
qmckl_ao.html
180
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:51 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,60 +333,60 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga52a2a5">1. Introduction</a></li>
|
||||
<li><a href="#org343f0c9">2. Context</a>
|
||||
<li><a href="#org66deac1">1. Introduction</a></li>
|
||||
<li><a href="#org4c16f44">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7393fc4">2.1. Constant data</a>
|
||||
<li><a href="#org73acfc6">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orga97b8e4">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org2fc9e5b">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org258d9cd">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org600e3bc">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org6029603">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orge9d1f07">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf347986">2.1.2. Access functions</a>
|
||||
<li><a href="#org4b26332">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org360751b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgeb49be0">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org46acd31">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org0039828">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a32813">2.2. Computed data</a>
|
||||
<li><a href="#org1d76afb">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org68326ae">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org8fc5ef5">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orge2eb23e">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org71a6ca9">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org3e20c68">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgb6d9884">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc66cbf8">3. Radial part</a>
|
||||
<li><a href="#orgb37b945">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0dfb8c5">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org523a1b1">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org5e63fec">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orga9b6ed8">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org7310d32">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org43a0891">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org17400e8">4. Polynomial part</a>
|
||||
<li><a href="#org1bc433e">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdc4d20">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org2e39296">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org2a46ad3">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org0fe7dfd">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgecce0d4">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org65b64ec">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org0fef56f">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#orged3c72b">5.2. HPC version</a></li>
|
||||
<li><a href="#orgfe85830">5.3. Interfaces</a></li>
|
||||
<li><a href="#orgd38fd05">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org020e7b4">5.2. HPC version</a></li>
|
||||
<li><a href="#org07da5c3">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga52a2a5" class="outline-2">
|
||||
<h2 id="orga52a2a5"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org66deac1" class="outline-2">
|
||||
<h2 id="org66deac1"><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
|
||||
@ -439,19 +439,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org343f0c9" class="outline-2">
|
||||
<h2 id="org343f0c9"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org4c16f44" class="outline-2">
|
||||
<h2 id="org4c16f44"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7393fc4" class="outline-3">
|
||||
<h3 id="org7393fc4"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org73acfc6" class="outline-3">
|
||||
<h3 id="org73acfc6"><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="org4ea1777" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b961e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -625,7 +625,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgf48a4db"><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="orgbdcc4ef"><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>,
|
||||
@ -662,7 +662,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org8337e82"><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="org878ccfb"><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>);
|
||||
|
||||
@ -700,17 +700,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga97b8e4" class="outline-4">
|
||||
<h4 id="orga97b8e4"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org2fc9e5b" class="outline-4">
|
||||
<h4 id="org2fc9e5b"><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="#org343f0c9">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4c16f44">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org258d9cd" class="outline-5">
|
||||
<h5 id="org258d9cd"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org6029603" class="outline-5">
|
||||
<h5 id="org6029603"><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
|
||||
@ -834,8 +834,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org600e3bc" class="outline-5">
|
||||
<h5 id="org600e3bc"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orge9d1f07" class="outline-5">
|
||||
<h5 id="orge9d1f07"><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>
|
||||
@ -1018,17 +1018,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf347986" class="outline-4">
|
||||
<h4 id="orgf347986"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org4b26332" class="outline-4">
|
||||
<h4 id="org4b26332"><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="#org343f0c9">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4c16f44">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org360751b" class="outline-5">
|
||||
<h5 id="org360751b"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org46acd31" class="outline-5">
|
||||
<h5 id="org46acd31"><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>
|
||||
@ -1150,8 +1150,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb49be0" class="outline-5">
|
||||
<h5 id="orgeb49be0"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org0039828" class="outline-5">
|
||||
<h5 id="org0039828"><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>
|
||||
@ -1335,8 +1335,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a32813" class="outline-3">
|
||||
<h3 id="org0a32813"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org1d76afb" class="outline-3">
|
||||
<h3 id="org1d76afb"><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:
|
||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68326ae" class="outline-4">
|
||||
<h4 id="org68326ae"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org71a6ca9" class="outline-4">
|
||||
<h4 id="org71a6ca9"><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
|
||||
@ -1414,8 +1414,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fc5ef5" class="outline-4">
|
||||
<h4 id="org8fc5ef5"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org3e20c68" class="outline-4">
|
||||
<h4 id="org3e20c68"><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:
|
||||
@ -1445,8 +1445,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2eb23e" class="outline-4">
|
||||
<h4 id="orge2eb23e"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgb6d9884" class="outline-4">
|
||||
<h4 id="orgb6d9884"><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>
|
||||
@ -1459,7 +1459,7 @@ 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="#org523a1b1">3.2</a>.
|
||||
See section <a href="#org7310d32">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1472,7 +1472,7 @@ See section <a href="#org523a1b1">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org5e63fec">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org43a0891">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1486,7 +1486,7 @@ evaluated at the current coordinates. See section <a href="#org5e63fec">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="#orgecce0d4">5</a>.
|
||||
See section <a href="#org65b64ec">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1505,12 +1505,12 @@ Uses the give array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc66cbf8" class="outline-2">
|
||||
<h2 id="orgc66cbf8"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgb37b945" class="outline-2">
|
||||
<h2 id="orgb37b945"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0dfb8c5" class="outline-3">
|
||||
<h3 id="org0dfb8c5"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orga9b6ed8" class="outline-3">
|
||||
<h3 id="orga9b6ed8"><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
|
||||
@ -1681,10 +1681,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org523a1b1" class="outline-3">
|
||||
<h3 id="org523a1b1"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org7310d32" class="outline-3">
|
||||
<h3 id="org7310d32"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org89cc437" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa0d74b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1843,10 +1843,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e63fec" class="outline-3">
|
||||
<h3 id="org5e63fec"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org43a0891" class="outline-3">
|
||||
<h3 id="org43a0891"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgf58244b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98ade98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2098,8 +2098,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17400e8" class="outline-2">
|
||||
<h2 id="org17400e8"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org1bc433e" class="outline-2">
|
||||
<h2 id="org1bc433e"><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
|
||||
@ -2119,8 +2119,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdc4d20" class="outline-3">
|
||||
<h3 id="orgcdc4d20"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org2a46ad3" class="outline-3">
|
||||
<h3 id="org2a46ad3"><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>
|
||||
@ -2132,7 +2132,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgc3de1eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd70bfd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2270,8 +2270,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e39296" class="outline-3">
|
||||
<h3 id="org2e39296"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org0fe7dfd" class="outline-3">
|
||||
<h3 id="org0fe7dfd"><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 \(\mathbf{R}_i\)
|
||||
@ -2316,7 +2316,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org7354210" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc909c27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2804,13 +2804,13 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">X</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">R</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">n</span>,
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
||||
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> )
|
||||
{
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span> && X != <span style="color: #008b8b;">NULL</span> && R != <span style="color: #008b8b;">NULL</span> && n != <span style="color: #008b8b;">NULL</span> && L != <span style="color: #008b8b;">NULL</span> && VGL != <span style="color: #008b8b;">NULL</span>);
|
||||
<span style="color: #a020f0;">if</span> (lmax < 0) <span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_4;
|
||||
<span style="color: #a020f0;">if</span> (ldl < 3) <span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_7;
|
||||
@ -3080,15 +3080,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecce0d4" class="outline-2">
|
||||
<h2 id="orgecce0d4"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org65b64ec" class="outline-2">
|
||||
<h2 id="org65b64ec"><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-org0fef56f" class="outline-3">
|
||||
<h3 id="org0fef56f"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-orgd38fd05" class="outline-3">
|
||||
<h3 id="orgd38fd05"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="org52ca2a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b44dd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3353,10 +3353,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged3c72b" class="outline-3">
|
||||
<h3 id="orged3c72b"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-org020e7b4" class="outline-3">
|
||||
<h3 id="org020e7b4"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="orgf02cadc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1091bd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3515,8 +3515,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfe85830" class="outline-3">
|
||||
<h3 id="orgfe85830"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-org07da5c3" class="outline-3">
|
||||
<h3 id="org07da5c3"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<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> (
|
||||
@ -3566,7 +3566,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_blas.html
150
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:50 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,48 +333,48 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org26cf105">-</a></li>
|
||||
<li><a href="#orgd264d41">1. Data types</a>
|
||||
<li><a href="#orgecc0a3a">-</a></li>
|
||||
<li><a href="#orgdd6d4ad">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org02354c3">1.1. Vector</a></li>
|
||||
<li><a href="#orgfd44b5c">1.2. Matrix</a></li>
|
||||
<li><a href="#org8332367">1.3. Tensor</a></li>
|
||||
<li><a href="#org13d9712">1.4. Reshaping</a>
|
||||
<li><a href="#org0f9894a">1.1. Vector</a></li>
|
||||
<li><a href="#org37be0c7">1.2. Matrix</a></li>
|
||||
<li><a href="#org1821dc3">1.3. Tensor</a></li>
|
||||
<li><a href="#orga7043e6">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orga065138">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org774fb69">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgd18bfb4">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org0112186">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org5a0c9a6">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org5b5c176">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgd32815f">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org4f9f8ae">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orga21a087">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org0ac52fb">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga05dfc2">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org16a29f3">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf8f7bd">1.5. Access macros</a></li>
|
||||
<li><a href="#org206b746">1.6. Set all elements</a>
|
||||
<li><a href="#org694e1b6">1.5. Access macros</a></li>
|
||||
<li><a href="#org7b6d8ef">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org71c5628">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7ac321b">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org4cde17a">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org5104a57">1.6.1. Vector</a></li>
|
||||
<li><a href="#orge54463c">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgb4f5de1">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ce6bd2">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgf487203">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05e9934">2. Matrix operations</a>
|
||||
<li><a href="#org8915c3d">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org536655d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf7b8740">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgdd58cde">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc87b672">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org26e4739">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orge0f704f">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgb53518e">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org57dfe88">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26cf105" class="outline-2">
|
||||
<h2 id="org26cf105">-</h2>
|
||||
<div class="outline-text-2" id="text-org26cf105">
|
||||
<div id="outline-container-orgecc0a3a" class="outline-2">
|
||||
<h2 id="orgecc0a3a">-</h2>
|
||||
<div class="outline-text-2" id="text-orgecc0a3a">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -388,12 +388,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd264d41" class="outline-2">
|
||||
<h2 id="orgd264d41"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgdd6d4ad" class="outline-2">
|
||||
<h2 id="orgdd6d4ad"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org02354c3" class="outline-3">
|
||||
<h3 id="org02354c3"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org0f9894a" class="outline-3">
|
||||
<h3 id="org0f9894a"><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">
|
||||
|
||||
@ -447,8 +447,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd44b5c" class="outline-3">
|
||||
<h3 id="orgfd44b5c"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org37be0c7" class="outline-3">
|
||||
<h3 id="org37be0c7"><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">
|
||||
|
||||
@ -508,8 +508,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8332367" class="outline-3">
|
||||
<h3 id="org8332367"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org1821dc3" class="outline-3">
|
||||
<h3 id="org1821dc3"><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">
|
||||
|
||||
@ -576,16 +576,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13d9712" class="outline-3">
|
||||
<h3 id="org13d9712"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orga7043e6" class="outline-3">
|
||||
<h3 id="orga7043e6"><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-orga065138" class="outline-4">
|
||||
<h4 id="orga065138"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgd32815f" class="outline-4">
|
||||
<h4 id="orgd32815f"><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>
|
||||
@ -601,8 +601,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org774fb69" class="outline-4">
|
||||
<h4 id="org774fb69"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org4f9f8ae" class="outline-4">
|
||||
<h4 id="org4f9f8ae"><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>
|
||||
@ -618,8 +618,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd18bfb4" class="outline-4">
|
||||
<h4 id="orgd18bfb4"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orga21a087" class="outline-4">
|
||||
<h4 id="orga21a087"><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>
|
||||
@ -633,8 +633,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0112186" class="outline-4">
|
||||
<h4 id="org0112186"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org0ac52fb" class="outline-4">
|
||||
<h4 id="org0ac52fb"><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>
|
||||
@ -650,8 +650,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a0c9a6" class="outline-4">
|
||||
<h4 id="org5a0c9a6"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga05dfc2" class="outline-4">
|
||||
<h4 id="orga05dfc2"><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>
|
||||
@ -665,8 +665,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b5c176" class="outline-4">
|
||||
<h4 id="org5b5c176"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org16a29f3" class="outline-4">
|
||||
<h4 id="org16a29f3"><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>
|
||||
@ -683,8 +683,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf8f7bd" class="outline-3">
|
||||
<h3 id="orgaf8f7bd"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org694e1b6" class="outline-3">
|
||||
<h3 id="org694e1b6"><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
|
||||
@ -708,12 +708,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org206b746" class="outline-3">
|
||||
<h3 id="org206b746"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org7b6d8ef" class="outline-3">
|
||||
<h3 id="org7b6d8ef"><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-org71c5628" class="outline-4">
|
||||
<h4 id="org71c5628"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org5104a57" class="outline-4">
|
||||
<h4 id="org5104a57"><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>
|
||||
@ -723,8 +723,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ac321b" class="outline-4">
|
||||
<h4 id="org7ac321b"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orge54463c" class="outline-4">
|
||||
<h4 id="orge54463c"><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>
|
||||
@ -734,8 +734,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cde17a" class="outline-4">
|
||||
<h4 id="org4cde17a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgb4f5de1" class="outline-4">
|
||||
<h4 id="orgb4f5de1"><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>
|
||||
@ -746,8 +746,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ce6bd2" class="outline-3">
|
||||
<h3 id="org1ce6bd2"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgf487203" class="outline-3">
|
||||
<h3 id="orgf487203"><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>
|
||||
@ -830,12 +830,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05e9934" class="outline-2">
|
||||
<h2 id="org05e9934"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org8915c3d" class="outline-2">
|
||||
<h2 id="org8915c3d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org536655d" class="outline-3">
|
||||
<h3 id="org536655d"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org26e4739" class="outline-3">
|
||||
<h3 id="org26e4739"><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:
|
||||
@ -847,7 +847,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgdbe6b92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8aeaf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7b8740" class="outline-3">
|
||||
<h3 id="orgf7b8740"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orge0f704f" class="outline-3">
|
||||
<h3 id="orge0f704f"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1019,7 +1019,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org4895d25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22c174a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1113,8 +1113,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd58cde" class="outline-3">
|
||||
<h3 id="orgdd58cde"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgb53518e" class="outline-3">
|
||||
<h3 id="orgb53518e"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1132,7 +1132,7 @@ 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="orgce5d366" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8b963c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc87b672" class="outline-3">
|
||||
<h3 id="orgc87b672"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org57dfe88" class="outline-3">
|
||||
<h3 id="org57dfe88"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1392,7 +1392,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:50</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:50 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4a9818e">1. Context handling</a>
|
||||
<li><a href="#org4242113">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgb810cdb">1.1. Data structure</a></li>
|
||||
<li><a href="#org59f9692">1.2. Creation</a></li>
|
||||
<li><a href="#org80ecb97">1.3. Locking</a></li>
|
||||
<li><a href="#orgecdaf24">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org4596263">1.5. Destroy</a></li>
|
||||
<li><a href="#org12f5eab">1.1. Data structure</a></li>
|
||||
<li><a href="#org69a3a62">1.2. Creation</a></li>
|
||||
<li><a href="#org5aebf0b">1.3. Locking</a></li>
|
||||
<li><a href="#orgc355c06">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org4002ee4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a9818e" class="outline-2">
|
||||
<h2 id="org4a9818e"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org4242113" class="outline-2">
|
||||
<h2 id="org4242113"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org833d6fe"><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="org2c762c5"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb810cdb" class="outline-3">
|
||||
<h3 id="orgb810cdb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org12f5eab" class="outline-3">
|
||||
<h3 id="org12f5eab"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ 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="#org59f9692"><code>qmckl_context_create</code></a> <a href="#org4596263"><code>qmckl_context_destroy</code></a> and <a href="#orgecdaf24"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org69a3a62"><code>qmckl_context_create</code></a> <a href="#org4002ee4"><code>qmckl_context_destroy</code></a> and <a href="#orgc355c06"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59f9692" class="outline-3">
|
||||
<h3 id="org59f9692"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org69a3a62" class="outline-3">
|
||||
<h3 id="org69a3a62"><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.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org80ecb97" class="outline-3">
|
||||
<h3 id="org80ecb97"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org5aebf0b" class="outline-3">
|
||||
<h3 id="org5aebf0b"><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
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgecdaf24" class="outline-3">
|
||||
<h3 id="orgecdaf24"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgc355c06" class="outline-3">
|
||||
<h3 id="orgc355c06"><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
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4596263" class="outline-3">
|
||||
<h3 id="org4596263"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org4002ee4" class="outline-3">
|
||||
<h3 id="org4002ee4"><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.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:50</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:51 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga861b8d">1. Context</a>
|
||||
<li><a href="#orgf7c4ac2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3937e40">1.1. Data structure</a></li>
|
||||
<li><a href="#org97e6394">1.2. Access functions</a></li>
|
||||
<li><a href="#orgae1a00b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb9d84fc">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org84a3617">1.5. Test</a></li>
|
||||
<li><a href="#org4058f6e">1.1. Data structure</a></li>
|
||||
<li><a href="#orga8dfa5a">1.2. Access functions</a></li>
|
||||
<li><a href="#org87d4a29">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org60db3e1">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf492372">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9dd6afb">2. Computation</a>
|
||||
<li><a href="#orgd30e6d1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf24336">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgd9f50d4">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org2f477f5">2.1.1. Get</a></li>
|
||||
<li><a href="#org62a9028">2.1.2. Provide</a></li>
|
||||
<li><a href="#org24d62b2">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org55aef31">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgffdb0b8">2.1.5. Test</a></li>
|
||||
<li><a href="#org3b0f2df">2.1.1. Get</a></li>
|
||||
<li><a href="#org8d70545">2.1.2. Provide</a></li>
|
||||
<li><a href="#org899b564">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org471ce51">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org9435cf7">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d0a96c">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgbe67bbc">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org4309e7c">2.2.1. Get</a></li>
|
||||
<li><a href="#org68a95e2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org32bc8b8">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orga74add9">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org2f4b2cd">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb0a75a9">2.2.2. Provide</a></li>
|
||||
<li><a href="#org040effa">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge7e28a3">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga861b8d" class="outline-2">
|
||||
<h2 id="orga861b8d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf7c4ac2" class="outline-2">
|
||||
<h2 id="orgf7c4ac2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3937e40" class="outline-3">
|
||||
<h3 id="org3937e40"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4058f6e" class="outline-3">
|
||||
<h3 id="org4058f6e"><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> {
|
||||
@ -586,7 +586,7 @@ this mechanism.
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
ctx->det.uninitialized = (1 << 6) - 1;
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97e6394" class="outline-3">
|
||||
<h3 id="org97e6394"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga8dfa5a" class="outline-3">
|
||||
<h3 id="orga8dfa5a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae1a00b" class="outline-3">
|
||||
<h3 id="orgae1a00b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org87d4a29" class="outline-3">
|
||||
<h3 id="org87d4a29"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9d84fc" class="outline-3">
|
||||
<h3 id="orgb9d84fc"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org60db3e1" class="outline-3">
|
||||
<h3 id="org60db3e1"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org84a3617" class="outline-3">
|
||||
<h3 id="org84a3617"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgf492372" class="outline-3">
|
||||
<h3 id="orgf492372"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9dd6afb" class="outline-2">
|
||||
<h2 id="org9dd6afb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd30e6d1" class="outline-2">
|
||||
<h2 id="orgd30e6d1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbf24336" class="outline-3">
|
||||
<h3 id="orgbf24336"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgd9f50d4" class="outline-3">
|
||||
<h3 id="orgd9f50d4"><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-org2f477f5" class="outline-4">
|
||||
<h4 id="org2f477f5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3b0f2df" class="outline-4">
|
||||
<h4 id="org3b0f2df"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62a9028" class="outline-4">
|
||||
<h4 id="org62a9028"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8d70545" class="outline-4">
|
||||
<h4 id="org8d70545"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24d62b2" class="outline-4">
|
||||
<h4 id="org24d62b2"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org899b564" class="outline-4">
|
||||
<h4 id="org899b564"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd799285" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc58d55b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55aef31" class="outline-4">
|
||||
<h4 id="org55aef31"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org471ce51" class="outline-4">
|
||||
<h4 id="org471ce51"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgaa8e649" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0abf194" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffdb0b8" class="outline-4">
|
||||
<h4 id="orgffdb0b8"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org9435cf7" class="outline-4">
|
||||
<h4 id="org9435cf7"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d0a96c" class="outline-3">
|
||||
<h3 id="org8d0a96c"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgbe67bbc" class="outline-3">
|
||||
<h3 id="orgbe67bbc"><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-org4309e7c" class="outline-4">
|
||||
<h4 id="org4309e7c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2f4b2cd" class="outline-4">
|
||||
<h4 id="org2f4b2cd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68a95e2" class="outline-4">
|
||||
<h4 id="org68a95e2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb0a75a9" class="outline-4">
|
||||
<h4 id="orgb0a75a9"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32bc8b8" class="outline-4">
|
||||
<h4 id="org32bc8b8"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org040effa" class="outline-4">
|
||||
<h4 id="org040effa"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org0a52c74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org674e29a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga74add9" class="outline-4">
|
||||
<h4 id="orga74add9"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge7e28a3" class="outline-4">
|
||||
<h4 id="orge7e28a3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org02e1cbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaea0863" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:51 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1a19795">1. Squared distance</a>
|
||||
<li><a href="#org8525753">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orge63cf5a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgae6c4dc">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4502435">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgc5c473e">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4bbf050">2. Distance</a>
|
||||
<li><a href="#orge8a06b0">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc37e8bc">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orga6f9efc">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga991bed">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdc38d3a">2.1.2. C header</a></li>
|
||||
<li><a href="#org243f0ad">2.1.3. Source</a></li>
|
||||
<li><a href="#org96b0e50">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc10dbc2">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3dee32c">2.1.2. C header</a></li>
|
||||
<li><a href="#org7b3339a">2.1.3. Source</a></li>
|
||||
<li><a href="#org6600dd1">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e4e7df">3. Rescaled Distance</a>
|
||||
<li><a href="#orgabe0667">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org940b0ca">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org8ad5eb7">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga58d263">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd089553">3.1.2. C header</a></li>
|
||||
<li><a href="#org050baf8">3.1.3. Source</a></li>
|
||||
<li><a href="#orgdf503a6">3.1.4. Performance</a></li>
|
||||
<li><a href="#org479dbca">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org333c6e6">3.1.2. C header</a></li>
|
||||
<li><a href="#org9849a2c">3.1.3. Source</a></li>
|
||||
<li><a href="#org296c3b6">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb87ac02">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgb6c352a">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5caaea">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org491754b">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a19795" class="outline-2">
|
||||
<h2 id="org1a19795"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org8525753" class="outline-2">
|
||||
<h2 id="org8525753"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orge63cf5a" class="outline-3">
|
||||
<h3 id="orge63cf5a"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgae6c4dc" class="outline-3">
|
||||
<h3 id="orgae6c4dc"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org0f2cc29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4711e0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4502435" class="outline-4">
|
||||
<h4 id="org4502435"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgc5c473e" class="outline-4">
|
||||
<h4 id="orgc5c473e"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4bbf050" class="outline-2">
|
||||
<h2 id="org4bbf050"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orge8a06b0" class="outline-2">
|
||||
<h2 id="orge8a06b0"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc37e8bc" class="outline-3">
|
||||
<h3 id="orgc37e8bc"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orga6f9efc" class="outline-3">
|
||||
<h3 id="orga6f9efc"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org2358f01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfb49c90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga991bed" class="outline-4">
|
||||
<h4 id="orga991bed"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc10dbc2" class="outline-4">
|
||||
<h4 id="orgc10dbc2"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc38d3a" class="outline-4">
|
||||
<h4 id="orgdc38d3a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3dee32c" class="outline-4">
|
||||
<h4 id="org3dee32c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org243f0ad" class="outline-4">
|
||||
<h4 id="org243f0ad"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org7b3339a" class="outline-4">
|
||||
<h4 id="org7b3339a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96b0e50" class="outline-4">
|
||||
<h4 id="org96b0e50"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6600dd1" class="outline-4">
|
||||
<h4 id="org6600dd1"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e4e7df" class="outline-2">
|
||||
<h2 id="org0e4e7df"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgabe0667" class="outline-2">
|
||||
<h2 id="orgabe0667"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org940b0ca" class="outline-3">
|
||||
<h3 id="org940b0ca"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org8ad5eb7" class="outline-3">
|
||||
<h3 id="org8ad5eb7"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgb11db8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgecb6577" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga58d263" class="outline-4">
|
||||
<h4 id="orga58d263"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org479dbca" class="outline-4">
|
||||
<h4 id="org479dbca"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd089553" class="outline-4">
|
||||
<h4 id="orgd089553"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org333c6e6" class="outline-4">
|
||||
<h4 id="org333c6e6"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org050baf8" class="outline-4">
|
||||
<h4 id="org050baf8"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9849a2c" class="outline-4">
|
||||
<h4 id="org9849a2c"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf503a6" class="outline-4">
|
||||
<h4 id="orgdf503a6"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org296c3b6" class="outline-4">
|
||||
<h4 id="org296c3b6"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb87ac02" class="outline-2">
|
||||
<h2 id="orgb87ac02"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgb6c352a" class="outline-2">
|
||||
<h2 id="orgb6c352a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc5caaea" class="outline-3">
|
||||
<h3 id="orgc5caaea"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org491754b" class="outline-3">
|
||||
<h3 id="org491754b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org3a37ce6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4440403" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:51 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,88 +333,88 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgacb6706">1. Context</a>
|
||||
<li><a href="#orgb7bf84d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2468079">1.1. Data structure</a></li>
|
||||
<li><a href="#org3073356">1.2. Access functions</a>
|
||||
<li><a href="#orgd07ff2e">1.1. Data structure</a></li>
|
||||
<li><a href="#org7e31a8f">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf66c0bd">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orged8dff5">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgfbb2996">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgeb70fe9">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org76facc2">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org696339a">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org5543cec">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org814253e">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09ffd92">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org21605cd">1.4. Test</a></li>
|
||||
<li><a href="#org7e077c9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org186c513">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad196f4">2. Computation</a>
|
||||
<li><a href="#org94b0887">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3edebfb">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orge953ca5">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org366634e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgccf8754">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgca1fccf">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf17db61">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd509dc1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9231cf6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82186c7">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org5adba23">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6eb533d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcba13d2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org05701e4">2.2.3. Test</a></li>
|
||||
<li><a href="#org1cfa2af">2.2.1. Get</a></li>
|
||||
<li><a href="#org221e3cd">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgde89fef">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf2c2b9">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org68670a0">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc84b97">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb4dccbc">2.3.2. Compute</a></li>
|
||||
<li><a href="#org17fd3b2">2.3.3. Test</a></li>
|
||||
<li><a href="#org585987d">2.3.1. Get</a></li>
|
||||
<li><a href="#org704ab66">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4eb7e01">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62b163c">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orgd077a95">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org2870bd7">2.4.1. Get</a></li>
|
||||
<li><a href="#org740c2f3">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0c5d077">2.4.3. Test</a></li>
|
||||
<li><a href="#orgef1f5ca">2.4.1. Get</a></li>
|
||||
<li><a href="#orgebf7283">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc12ad30">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd240826">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org58d6d94">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1ca357e">2.5.1. Get</a></li>
|
||||
<li><a href="#org43b30ac">2.5.2. Compute</a></li>
|
||||
<li><a href="#org1421614">2.5.3. Test</a></li>
|
||||
<li><a href="#org2994867">2.5.1. Get</a></li>
|
||||
<li><a href="#orgaf93fd7">2.5.2. Compute</a></li>
|
||||
<li><a href="#org17b175c">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga5193db">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org4baa35d">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org701c840">2.6.1. Get</a></li>
|
||||
<li><a href="#orgca88830">2.6.2. Compute</a></li>
|
||||
<li><a href="#org95a6125">2.6.3. Test</a></li>
|
||||
<li><a href="#org41a3d17">2.6.1. Get</a></li>
|
||||
<li><a href="#org9ff11f3">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgf2d0ed6">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org959ff00">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org0cf6643">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org91b05ca">2.7.1. Get</a></li>
|
||||
<li><a href="#orgc869b48">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgd28e716">2.7.3. Test</a></li>
|
||||
<li><a href="#org79bdd64">2.7.1. Get</a></li>
|
||||
<li><a href="#org72b0b93">2.7.2. Compute</a></li>
|
||||
<li><a href="#org276b2bd">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb42b3b3">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgae98027">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf885b9">2.8.1. Get</a></li>
|
||||
<li><a href="#org9df21e7">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgb73c6cb">2.8.3. Test</a></li>
|
||||
<li><a href="#org3d8c9ce">2.8.1. Get</a></li>
|
||||
<li><a href="#orgde32d5e">2.8.2. Compute</a></li>
|
||||
<li><a href="#org43114b5">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1369009">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org72ed361">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacb6706" class="outline-2">
|
||||
<h2 id="orgacb6706"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb7bf84d" class="outline-2">
|
||||
<h2 id="orgb7bf84d"><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:
|
||||
@ -590,13 +590,13 @@ Computed data:
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>en_pot</code></td>
|
||||
<td class="org-left">double[walk<sub>num</sub>]</td>
|
||||
<td class="org-left"><code>double[walk_num]</code></td>
|
||||
<td class="org-left">Electron-nucleus potential energy</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>en_pot_date</code></td>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left"><code>int64_t</code></td>
|
||||
<td class="org-left">Date when the electron-nucleus potential energy was computed</td>
|
||||
</tr>
|
||||
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2468079" class="outline-3">
|
||||
<h3 id="org2468079"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd07ff2e" class="outline-3">
|
||||
<h3 id="orgd07ff2e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -685,7 +685,7 @@ this mechanism.
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
ctx->electron.uninitialized = (1 << 2) - 1;
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3073356" class="outline-3">
|
||||
<h3 id="org3073356"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7e31a8f" class="outline-3">
|
||||
<h3 id="org7e31a8f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf66c0bd" class="outline-4">
|
||||
<h4 id="orgf66c0bd"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org76facc2" class="outline-4">
|
||||
<h4 id="org76facc2"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged8dff5" class="outline-4">
|
||||
<h4 id="orged8dff5"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org696339a" class="outline-4">
|
||||
<h4 id="org696339a"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbb2996" class="outline-4">
|
||||
<h4 id="orgfbb2996"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org5543cec" class="outline-4">
|
||||
<h4 id="org5543cec"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb70fe9" class="outline-4">
|
||||
<h4 id="orgeb70fe9"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org814253e" class="outline-4">
|
||||
<h4 id="org814253e"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -789,8 +789,8 @@ returning the current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09ffd92" class="outline-3">
|
||||
<h3 id="org09ffd92"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7e077c9" class="outline-3">
|
||||
<h3 id="org7e077c9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -884,8 +884,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21605cd" class="outline-3">
|
||||
<h3 id="org21605cd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org186c513" class="outline-3">
|
||||
<h3 id="org186c513"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad196f4" class="outline-2">
|
||||
<h2 id="orgad196f4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org94b0887" class="outline-2">
|
||||
<h2 id="org94b0887"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1006,12 +1006,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3edebfb" class="outline-3">
|
||||
<h3 id="org3edebfb"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orge953ca5" class="outline-3">
|
||||
<h3 id="orge953ca5"><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-org366634e" class="outline-4">
|
||||
<h4 id="org366634e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf17db61" class="outline-4">
|
||||
<h4 id="orgf17db61"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -1020,10 +1020,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccf8754" class="outline-4">
|
||||
<h4 id="orgccf8754"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd509dc1" class="outline-4">
|
||||
<h4 id="orgd509dc1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5e31f13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea5b0ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1128,8 +1128,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca1fccf" class="outline-4">
|
||||
<h4 id="orgca1fccf"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9231cf6" class="outline-4">
|
||||
<h4 id="org9231cf6"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82186c7" class="outline-3">
|
||||
<h3 id="org82186c7"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org5adba23" class="outline-3">
|
||||
<h3 id="org5adba23"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eb533d" class="outline-4">
|
||||
<h4 id="org6eb533d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1cfa2af" class="outline-4">
|
||||
<h4 id="org1cfa2af"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcba13d2" class="outline-4">
|
||||
<h4 id="orgcba13d2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org221e3cd" class="outline-4">
|
||||
<h4 id="org221e3cd"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc97b7e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org18757d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1246,7 +1246,7 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>coord</code></td>
|
||||
<td class="org-left"><code>double[walk_num][3][elec_num]</code></td>
|
||||
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Electron coordinates</td>
|
||||
</tr>
|
||||
@ -1270,7 +1270,7 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,3,walk_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,walk_num,3)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance_rescaled(elec_num,elec_num,walk_num)</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05701e4" class="outline-4">
|
||||
<h4 id="org05701e4"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgde89fef" class="outline-4">
|
||||
<h4 id="orgde89fef"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf2c2b9" class="outline-3">
|
||||
<h3 id="orgdf2c2b9"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org68670a0" class="outline-3">
|
||||
<h3 id="org68670a0"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc84b97" class="outline-4">
|
||||
<h4 id="orgbc84b97"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org585987d" class="outline-4">
|
||||
<h4 id="org585987d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4dccbc" class="outline-4">
|
||||
<h4 id="orgb4dccbc"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org704ab66" class="outline-4">
|
||||
<h4 id="org704ab66"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgaccd34b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org858d488" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1420,7 +1420,7 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>coord</code></td>
|
||||
<td class="org-left"><code>double[walk_num][3][elec_num]</code></td>
|
||||
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Electron coordinates</td>
|
||||
</tr>
|
||||
@ -1444,7 +1444,7 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,3,walk_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,walk_num,3)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
||||
@ -1468,8 +1468,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
|
||||
<span style="color: #a020f0;">do</span> k=1,walk_num
|
||||
info = qmckl_distance_rescaled_deriv_e(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
|
||||
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
||||
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
||||
coord(1,k,1), elec_num*walk_num, <span style="color: #a020f0;">&</span>
|
||||
coord(1,k,1), elec_num*walk_num, <span style="color: #a020f0;">&</span>
|
||||
ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee)
|
||||
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">exit</span>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17fd3b2" class="outline-4">
|
||||
<h4 id="org17fd3b2"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4eb7e01" class="outline-4">
|
||||
<h4 id="org4eb7e01"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62b163c" class="outline-3">
|
||||
<h3 id="org62b163c"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgd077a95" class="outline-3">
|
||||
<h3 id="orgd077a95"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1537,8 +1537,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2870bd7" class="outline-4">
|
||||
<h4 id="org2870bd7"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgef1f5ca" class="outline-4">
|
||||
<h4 id="orgef1f5ca"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_pot</span>);
|
||||
@ -1547,10 +1547,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org740c2f3" class="outline-4">
|
||||
<h4 id="org740c2f3"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgebf7283" class="outline-4">
|
||||
<h4 id="orgebf7283"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgcdcdd04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbdfb90d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c5d077" class="outline-4">
|
||||
<h4 id="org0c5d077"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgc12ad30" class="outline-4">
|
||||
<h4 id="orgc12ad30"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd240826" class="outline-3">
|
||||
<h3 id="orgd240826"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org58d6d94" class="outline-3">
|
||||
<h3 id="org58d6d94"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org1ca357e" class="outline-4">
|
||||
<h4 id="org1ca357e"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org2994867" class="outline-4">
|
||||
<h4 id="org2994867"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43b30ac" class="outline-4">
|
||||
<h4 id="org43b30ac"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgaf93fd7" class="outline-4">
|
||||
<h4 id="orgaf93fd7"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orga59fa70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab56aab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1747,7 +1747,7 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>elec_coord</code></td>
|
||||
<td class="org-left"><code>double[walk_num][3][elec_num]</code></td>
|
||||
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Electron coordinates</td>
|
||||
</tr>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1421614" class="outline-4">
|
||||
<h4 id="org1421614"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org17b175c" class="outline-4">
|
||||
<h4 id="org17b175c"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5193db" class="outline-3">
|
||||
<h3 id="orga5193db"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org4baa35d" class="outline-3">
|
||||
<h3 id="org4baa35d"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org701c840" class="outline-4">
|
||||
<h4 id="org701c840"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org41a3d17" class="outline-4">
|
||||
<h4 id="org41a3d17"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgca88830" class="outline-4">
|
||||
<h4 id="orgca88830"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org9ff11f3" class="outline-4">
|
||||
<h4 id="org9ff11f3"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orga50036c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge206815" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1961,7 +1961,7 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>elec_coord</code></td>
|
||||
<td class="org-left"><code>double[walk_num][3][elec_num]</code></td>
|
||||
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Electron coordinates</td>
|
||||
</tr>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95a6125" class="outline-4">
|
||||
<h4 id="org95a6125"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgf2d0ed6" class="outline-4">
|
||||
<h4 id="orgf2d0ed6"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org959ff00" class="outline-3">
|
||||
<h3 id="org959ff00"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org0cf6643" class="outline-3">
|
||||
<h3 id="org0cf6643"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91b05ca" class="outline-4">
|
||||
<h4 id="org91b05ca"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org79bdd64" class="outline-4">
|
||||
<h4 id="org79bdd64"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc869b48" class="outline-4">
|
||||
<h4 id="orgc869b48"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org72b0b93" class="outline-4">
|
||||
<h4 id="org72b0b93"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org1299de7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd7d3eda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2176,7 +2176,7 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>elec_coord</code></td>
|
||||
<td class="org-left"><code>double[walk_num][3][elec_num]</code></td>
|
||||
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Electron coordinates</td>
|
||||
</tr>
|
||||
@ -2190,7 +2190,7 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>en_distance_rescaled_deriv_e</code></td>
|
||||
<td class="org-left"><code>double[walk_num][4][nucl_num][elec_num]</code></td>
|
||||
<td class="org-left"><code>double[walk_num][nucl_num][elec_num][4]</code></td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Electron-nucleus distance derivatives</td>
|
||||
</tr>
|
||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd28e716" class="outline-4">
|
||||
<h4 id="orgd28e716"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org276b2bd" class="outline-4">
|
||||
<h4 id="org276b2bd"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb42b3b3" class="outline-3">
|
||||
<h3 id="orgb42b3b3"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgae98027" class="outline-3">
|
||||
<h3 id="orgae98027"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf885b9" class="outline-4">
|
||||
<h4 id="orgdf885b9"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org3d8c9ce" class="outline-4">
|
||||
<h4 id="org3d8c9ce"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_pot</span>);
|
||||
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9df21e7" class="outline-4">
|
||||
<h4 id="org9df21e7"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgde32d5e" class="outline-4">
|
||||
<h4 id="orgde32d5e"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org51b722b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce7ca65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb73c6cb" class="outline-4">
|
||||
<h4 id="orgb73c6cb"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org43114b5" class="outline-4">
|
||||
<h4 id="org43114b5"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1369009" class="outline-3">
|
||||
<h3 id="org1369009"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org72ed361" class="outline-3">
|
||||
<h3 id="org72ed361"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:51 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,19 +311,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2c8d887">-</a></li>
|
||||
<li><a href="#org4fd8934">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc910a5c">2. Data structure in context</a></li>
|
||||
<li><a href="#org2d3c476">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org07bc57e">4. Get the error</a></li>
|
||||
<li><a href="#org28315bd">5. Failing</a></li>
|
||||
<li><a href="#orge456a77">-</a></li>
|
||||
<li><a href="#org4573272">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf68970e">2. Data structure in context</a></li>
|
||||
<li><a href="#org7354bd9">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgecd48c1">4. Get the error</a></li>
|
||||
<li><a href="#org473d595">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c8d887" class="outline-2">
|
||||
<h2 id="org2c8d887">-</h2>
|
||||
<div class="outline-text-2" id="text-org2c8d887">
|
||||
<div id="outline-container-orge456a77" class="outline-2">
|
||||
<h2 id="orge456a77">-</h2>
|
||||
<div class="outline-text-2" id="text-orge456a77">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -334,7 +334,7 @@ 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="orgb930e0a"><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="org8d8f231"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -351,7 +351,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org1eab759" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1807c65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -553,8 +553,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fd8934" class="outline-2">
|
||||
<h2 id="org4fd8934"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org4573272" class="outline-2">
|
||||
<h2 id="org4573272"><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
|
||||
@ -572,8 +572,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc910a5c" class="outline-2">
|
||||
<h2 id="orgc910a5c"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgf68970e" class="outline-2">
|
||||
<h2 id="orgf68970e"><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
|
||||
@ -596,8 +596,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d3c476" class="outline-2">
|
||||
<h2 id="org2d3c476"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org7354bd9" class="outline-2">
|
||||
<h2 id="org7354bd9"><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>.
|
||||
@ -616,8 +616,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org07bc57e" class="outline-2">
|
||||
<h2 id="org07bc57e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgecd48c1" class="outline-2">
|
||||
<h2 id="orgecd48c1"><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
|
||||
@ -636,8 +636,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org28315bd" class="outline-2">
|
||||
<h2 id="org28315bd"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org473d595" class="outline-2">
|
||||
<h2 id="org473d595"><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
|
||||
@ -676,7 +676,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
1451
qmckl_jastrow.html
1451
qmckl_jastrow.html
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:51 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf21f08d">1. Context</a>
|
||||
<li><a href="#org2d86990">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6ca4ed5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbd0e6e7">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ceeadc">2. Computation</a>
|
||||
<li><a href="#orga7487cf">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd46852">2.1. Kinetic energy</a>
|
||||
<li><a href="#org4db5fe9">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org64dc80c">2.1.1. Get</a></li>
|
||||
<li><a href="#org112464c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1c4578c">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc75b87d">2.1.4. Test</a></li>
|
||||
<li><a href="#org9c9d52b">2.1.1. Get</a></li>
|
||||
<li><a href="#org88cad70">2.1.2. Provide</a></li>
|
||||
<li><a href="#org30ad24c">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9198aa3">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18acea9">2.2. Potential energy</a>
|
||||
<li><a href="#orgc8fe6fd">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga146d2d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd573b51">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdddf91d">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org5be92bf">2.2.4. Test</a></li>
|
||||
<li><a href="#orge2ec4af">2.2.1. Get</a></li>
|
||||
<li><a href="#org1fec1ec">2.2.2. Provide</a></li>
|
||||
<li><a href="#org633757d">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1400173">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org35a92ea">2.3. Local energy</a>
|
||||
<li><a href="#org8e770a5">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge7696d6">2.3.1. Get</a></li>
|
||||
<li><a href="#orge6c5221">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgceeb78d">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgb384a8f">2.3.4. Test</a></li>
|
||||
<li><a href="#orga7628e1">2.3.1. Get</a></li>
|
||||
<li><a href="#org792b944">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgdc78a36">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org48ced71">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfea6ec5">2.4. Drift vector</a>
|
||||
<li><a href="#org75c9b11">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org9cf16c3">2.4.1. Get</a></li>
|
||||
<li><a href="#org5faaadf">2.4.2. Provide</a></li>
|
||||
<li><a href="#org9f08abb">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org701c5c1">2.4.4. Test</a></li>
|
||||
<li><a href="#org2ac6a03">2.4.1. Get</a></li>
|
||||
<li><a href="#org3c53ba3">2.4.2. Provide</a></li>
|
||||
<li><a href="#org67e3c35">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org2d99780">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf21f08d" class="outline-2">
|
||||
<h2 id="orgf21f08d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2d86990" class="outline-2">
|
||||
<h2 id="org2d86990"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ca4ed5" class="outline-3">
|
||||
<h3 id="org6ca4ed5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbd0e6e7" class="outline-3">
|
||||
<h3 id="orgbd0e6e7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ceeadc" class="outline-2">
|
||||
<h2 id="org5ceeadc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga7487cf" class="outline-2">
|
||||
<h2 id="orga7487cf"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfd46852" class="outline-3">
|
||||
<h3 id="orgfd46852"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org4db5fe9" class="outline-3">
|
||||
<h3 id="org4db5fe9"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64dc80c" class="outline-4">
|
||||
<h4 id="org64dc80c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9c9d52b" class="outline-4">
|
||||
<h4 id="org9c9d52b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org112464c" class="outline-4">
|
||||
<h4 id="org112464c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org88cad70" class="outline-4">
|
||||
<h4 id="org88cad70"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c4578c" class="outline-4">
|
||||
<h4 id="org1c4578c"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org30ad24c" class="outline-4">
|
||||
<h4 id="org30ad24c"><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="org740cfcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga672d03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc75b87d" class="outline-4">
|
||||
<h4 id="orgc75b87d"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org9198aa3" class="outline-4">
|
||||
<h4 id="org9198aa3"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org18acea9" class="outline-3">
|
||||
<h3 id="org18acea9"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgc8fe6fd" class="outline-3">
|
||||
<h3 id="orgc8fe6fd"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga146d2d" class="outline-4">
|
||||
<h4 id="orga146d2d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge2ec4af" class="outline-4">
|
||||
<h4 id="orge2ec4af"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd573b51" class="outline-4">
|
||||
<h4 id="orgd573b51"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1fec1ec" class="outline-4">
|
||||
<h4 id="org1fec1ec"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdddf91d" class="outline-4">
|
||||
<h4 id="orgdddf91d"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org633757d" class="outline-4">
|
||||
<h4 id="org633757d"><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="orgc02dd4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc8dbffa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5be92bf" class="outline-4">
|
||||
<h4 id="org5be92bf"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org1400173" class="outline-4">
|
||||
<h4 id="org1400173"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org35a92ea" class="outline-3">
|
||||
<h3 id="org35a92ea"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org8e770a5" class="outline-3">
|
||||
<h3 id="org8e770a5"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -968,8 +968,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge7696d6" class="outline-4">
|
||||
<h4 id="orge7696d6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga7628e1" class="outline-4">
|
||||
<h4 id="orga7628e1"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6c5221" class="outline-4">
|
||||
<h4 id="orge6c5221"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org792b944" class="outline-4">
|
||||
<h4 id="org792b944"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceeb78d" class="outline-4">
|
||||
<h4 id="orgceeb78d"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgdc78a36" class="outline-4">
|
||||
<h4 id="orgdc78a36"><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="orgd2f49db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f0c277" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb384a8f" class="outline-4">
|
||||
<h4 id="orgb384a8f"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org48ced71" class="outline-4">
|
||||
<h4 id="org48ced71"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfea6ec5" class="outline-3">
|
||||
<h3 id="orgfea6ec5"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org75c9b11" class="outline-3">
|
||||
<h3 id="org75c9b11"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cf16c3" class="outline-4">
|
||||
<h4 id="org9cf16c3"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2ac6a03" class="outline-4">
|
||||
<h4 id="org2ac6a03"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5faaadf" class="outline-4">
|
||||
<h4 id="org5faaadf"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org3c53ba3" class="outline-4">
|
||||
<h4 id="org3c53ba3"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f08abb" class="outline-4">
|
||||
<h4 id="org9f08abb"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org67e3c35" class="outline-4">
|
||||
<h4 id="org67e3c35"><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="org6186bed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb48ce9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org701c5c1" class="outline-4">
|
||||
<h4 id="org701c5c1"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org2d99780" class="outline-4">
|
||||
<h4 id="org2d99780"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:50 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6835650">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6302e9f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgfac406e">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org7f02124">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7e44df2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org03b60d1">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6835650" class="outline-2">
|
||||
<h2 id="org6835650"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org7f02124" class="outline-2">
|
||||
<h2 id="org7f02124"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6302e9f" class="outline-2">
|
||||
<h2 id="org6302e9f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org7e44df2" class="outline-2">
|
||||
<h2 id="org7e44df2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfac406e" class="outline-2">
|
||||
<h2 id="orgfac406e"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org03b60d1" class="outline-2">
|
||||
<h2 id="org03b60d1"><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
|
||||
@ -396,7 +396,7 @@ If the allocation failed, the <code>NULL</code> pointer is returned.
|
||||
|
||||
assert (qmckl_context_check(context) != QMCKL_NULL_CONTEXT);
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate memory and zero it </span>*/
|
||||
<span style="color: #228b22;">void</span> * <span style="color: #a0522d;">pointer</span> = malloc(info.size);
|
||||
@ -500,7 +500,7 @@ allocation and needs to be updated.
|
||||
<span style="color: #8b2252;">"NULL pointer"</span>);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
|
||||
qmckl_lock(context);
|
||||
{
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:50</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_mo.html
150
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:50 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,26 +311,26 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc748ef4">1. Context</a>
|
||||
<li><a href="#orgd4b822d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org035e6bb">1.1. Data structure</a></li>
|
||||
<li><a href="#org3f7983a">1.2. Access functions</a>
|
||||
<li><a href="#org8186486">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc600a08">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7e8622">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgd882e44">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org86eedeb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orged9e9eb">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75012df">2. Computation</a>
|
||||
<li><a href="#orgf8fb8a2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4b38659">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgdd46049">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgb46892f">2.1.1. Get</a></li>
|
||||
<li><a href="#org285559c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org78b2d18">2.1.3. Compute</a></li>
|
||||
<li><a href="#org92c2d5f">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org855609a">2.1.5. Test</a></li>
|
||||
<li><a href="#org1648b78">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc33638f">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgaaf7357">2.1.3. Compute</a></li>
|
||||
<li><a href="#org1b90b19">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org901bc11">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -339,8 +339,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc748ef4" class="outline-2">
|
||||
<h2 id="orgc748ef4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd4b822d" class="outline-2">
|
||||
<h2 id="orgd4b822d"><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:
|
||||
@ -408,8 +408,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org035e6bb" class="outline-3">
|
||||
<h3 id="org035e6bb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8186486" class="outline-3">
|
||||
<h3 id="org8186486"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -447,7 +447,7 @@ this mechanism.
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
ctx->mo_basis.uninitialized = (1 << 2) - 1;
|
||||
@ -459,8 +459,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f7983a" class="outline-3">
|
||||
<h3 id="org3f7983a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc600a08" class="outline-3">
|
||||
<h3 id="orgc600a08"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -473,41 +473,45 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7e8622" class="outline-4">
|
||||
<h4 id="orgf7e8622"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgd882e44" class="outline-4">
|
||||
<h4 id="orgd882e44"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_mo_basis_mo_num (context, </span><span style="color: #a020f0;">&</span>
|
||||
mo_num) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_num</span>
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_mo_basis_mo_num</span>
|
||||
<span style="color: #a020f0;">end interface</span>
|
||||
<p>
|
||||
interface
|
||||
integer(c<sub>int32</sub><sub>t</sub>) function qmckl<sub>get</sub><sub>mo</sub><sub>basis</sub><sub>mo</sub><sub>num</sub> (context, &
|
||||
mo<sub>num</sub>) bind(C)
|
||||
use, intrinsic :: iso<sub>c</sub><sub>binding</sub>
|
||||
import
|
||||
implicit none
|
||||
integer (c<sub>int64</sub><sub>t</sub>) , intent(in) , value :: context
|
||||
integer (c<sub>int64</sub><sub>t</sub>) , intent(out) :: mo<sub>num</sub>
|
||||
end function qmckl<sub>get</sub><sub>mo</sub><sub>basis</sub><sub>mo</sub><sub>num</sub>
|
||||
end interface
|
||||
</p>
|
||||
|
||||
<span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_mo_basis_coefficient(context, </span><span style="color: #a020f0;">&</span>
|
||||
coefficient, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> coefficient(*)</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_mo_basis_coefficient</span>
|
||||
<span style="color: #a020f0;">end interface</span>
|
||||
<p>
|
||||
interface
|
||||
integer(c<sub>int32</sub><sub>t</sub>) function qmckl<sub>get</sub><sub>mo</sub><sub>basis</sub><sub>coefficient</sub>(context, &
|
||||
coefficient, size<sub>max</sub>) bind(C)
|
||||
use, intrinsic :: iso<sub>c</sub><sub>binding</sub>
|
||||
import
|
||||
implicit none
|
||||
integer (c<sub>int64</sub><sub>t</sub>) , intent(in) , value :: context
|
||||
double precision, intent(out) :: coefficient(*)
|
||||
integer (c<sub>int64</sub><sub>t</sub>) , intent(int), value :: size<sub>max</sub>
|
||||
end function qmckl<sub>get</sub><sub>mo</sub><sub>basis</sub><sub>coefficient</sub>
|
||||
end interface
|
||||
</p>
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
<p>
|
||||
#+end<sub>src</sub>
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86eedeb" class="outline-3">
|
||||
<h3 id="org86eedeb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orged9e9eb" class="outline-3">
|
||||
<h3 id="orged9e9eb"><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
|
||||
@ -528,16 +532,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75012df" class="outline-2">
|
||||
<h2 id="org75012df"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf8fb8a2" class="outline-2">
|
||||
<h2 id="orgf8fb8a2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4b38659" class="outline-3">
|
||||
<h3 id="org4b38659"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgdd46049" class="outline-3">
|
||||
<h3 id="orgdd46049"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb46892f" class="outline-4">
|
||||
<h4 id="orgb46892f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1648b78" class="outline-4">
|
||||
<h4 id="org1648b78"><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>
|
||||
@ -561,14 +565,14 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org285559c" class="outline-4">
|
||||
<h4 id="org285559c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc33638f" class="outline-4">
|
||||
<h4 id="orgc33638f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78b2d18" class="outline-4">
|
||||
<h4 id="org78b2d18"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgaaf7357" class="outline-4">
|
||||
<h4 id="orgaaf7357"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org394c019" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ac17f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -751,8 +755,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org92c2d5f" class="outline-4">
|
||||
<h4 id="org92c2d5f"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org1b90b19" class="outline-4">
|
||||
<h4 id="org1b90b19"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -779,6 +783,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ao_vgl</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> )
|
||||
{
|
||||
assert (context != QMCKL_NULL_CONTEXT);
|
||||
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;"> #pragma</span> omp parallel <span style="color: #a020f0;">for</span>
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
@ -811,7 +817,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av4</span>[ao_num];
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av5</span>[ao_num];
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k<ao_num ; ++k) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coef_normalized_t + k*mo_num;
|
||||
<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
|
||||
idx[nidx] = k;
|
||||
av1[nidx] = avgl1[k];
|
||||
@ -826,7 +831,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
|
||||
|
||||
<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-4 ; n+=4) {
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span> = idx[n];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coef_normalized_t + idx[n ]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coef_normalized_t + idx[n+1]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coef_normalized_t + idx[n+2]*mo_num;
|
||||
@ -870,13 +874,13 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n0</span> = n < 0 ? 0 : n;
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>=n0 ; n < nidx ; n+=1) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coef_normalized_t + idx[n]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a1</span> = av1[n];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a2</span> = av2[n];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a3</span> = av3[n];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a4</span> = av4[n];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a5</span> = av5[n];
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n0 ; m < nidx ; m+=1) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coef_normalized_t + idx[m]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a1</span> = av1[m];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a2</span> = av2[m];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a3</span> = av3[m];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a4</span> = av4[m];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a5</span> = av5[m];
|
||||
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;"> #pragma</span> omp simd
|
||||
@ -898,15 +902,15 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org855609a" class="outline-4">
|
||||
<h4 id="org855609a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org901bc11" class="outline-4">
|
||||
<h4 id="org901bc11"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:50</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:50 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8c01a4b">1. Context</a>
|
||||
<li><a href="#orgf68bfa2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga4f43af">1.1. Data structure</a></li>
|
||||
<li><a href="#org0785a52">1.2. Access functions</a></li>
|
||||
<li><a href="#org2f6f0f4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org77fb57a">1.4. Test</a></li>
|
||||
<li><a href="#org079bfe7">1.1. Data structure</a></li>
|
||||
<li><a href="#orga408d5e">1.2. Access functions</a></li>
|
||||
<li><a href="#org141a27a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbc1418e">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26a21a3">2. Computation</a>
|
||||
<li><a href="#orga41c7a0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaabc532">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org480fa49">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb5af38">2.1.1. Get</a></li>
|
||||
<li><a href="#org5ed8338">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf19e3ba">2.1.3. Test</a></li>
|
||||
<li><a href="#orge012eb9">2.1.1. Get</a></li>
|
||||
<li><a href="#org0a9a3ce">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9a14ce3">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4cd7254">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgf6b0c8e">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org96dade6">2.2.1. Get</a></li>
|
||||
<li><a href="#org9035681">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf1b60a2">2.2.3. Test</a></li>
|
||||
<li><a href="#org2065d80">2.2.1. Get</a></li>
|
||||
<li><a href="#org6fc693b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgaf9bd89">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a82e5c">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org9752dd5">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgee21ca9">2.3.1. Get</a></li>
|
||||
<li><a href="#orgaec0277">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgfc52fae">2.3.3. Test</a></li>
|
||||
<li><a href="#orge5580f2">2.3.1. Get</a></li>
|
||||
<li><a href="#org02694c6">2.3.2. Compute</a></li>
|
||||
<li><a href="#org693921c">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c01a4b" class="outline-2">
|
||||
<h2 id="org8c01a4b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf68bfa2" class="outline-2">
|
||||
<h2 id="orgf68bfa2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4f43af" class="outline-3">
|
||||
<h3 id="orga4f43af"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org079bfe7" class="outline-3">
|
||||
<h3 id="org079bfe7"><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> {
|
||||
@ -530,7 +530,7 @@ this mechanism.
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
ctx->nucleus.uninitialized = (1 << 3) - 1;
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0785a52" class="outline-3">
|
||||
<h3 id="org0785a52"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga408d5e" class="outline-3">
|
||||
<h3 id="orga408d5e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f6f0f4" class="outline-3">
|
||||
<h3 id="org2f6f0f4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org141a27a" class="outline-3">
|
||||
<h3 id="org141a27a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -618,12 +618,11 @@ Sets the rescale parameter for the nuclear distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77fb57a" class="outline-3">
|
||||
<h3 id="org77fb57a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgbc1418e" class="outline-3">
|
||||
<h3 id="orgbc1418e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
<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;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span> = &(chbrclf_nucl_coord[0][0]);
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_rescale_factor_kappa</span> = 2.0;
|
||||
|
||||
@ -638,13 +637,13 @@ rc = qmckl_get_nucleus_num (context, &n);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
rc = qmckl_get_nucleus_num (context, &n);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">assert</span>(n == nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(n == chbrclf_nucl_num);
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k</span>;
|
||||
rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
||||
@ -659,41 +658,41 @@ rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">assert</span>(k == nucl_rescale_factor_kappa);
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_coord2</span>[3*nucl_num];
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_coord2</span>[3*chbrclf_nucl_num];
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord2, 3*nucl_num);
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord2, 3*chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, &(nucl_coord[0]), 3*nucl_num);
|
||||
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, &(nucl_coord[0]), 3*chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'N'</span>, nucl_coord2, 3*nucl_num);
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'N'</span>, nucl_coord2, 3*chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">k</span>=0 ; k<3 ; ++k) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
||||
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<chbrclf_nucl_num ; ++i) {
|
||||
assert( nucl_coord[chbrclf_nucl_num*k+i] == nucl_coord2[3*i+k] );
|
||||
}
|
||||
}
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord2, 3*nucl_num);
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord2, 3*chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*nucl_num ; ++i) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*chbrclf_nucl_num ; ++i) {
|
||||
assert( nucl_coord[i] == nucl_coord2[i] );
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_charge2</span>[nucl_num];
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_charge2</span>[chbrclf_nucl_num];
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge, nucl_num);
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<chbrclf_nucl_num ; ++i) {
|
||||
assert( nucl_charge[i] == nucl_charge2[i] );
|
||||
}
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -703,8 +702,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26a21a3" class="outline-2">
|
||||
<h2 id="org26a21a3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga41c7a0" class="outline-2">
|
||||
<h2 id="orga41c7a0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -717,12 +716,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaabc532" class="outline-3">
|
||||
<h3 id="orgaabc532"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org480fa49" class="outline-3">
|
||||
<h3 id="org480fa49"><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-orgeb5af38" class="outline-4">
|
||||
<h4 id="orgeb5af38"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge012eb9" class="outline-4">
|
||||
<h4 id="orge012eb9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -734,10 +733,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ed8338" class="outline-4">
|
||||
<h4 id="org5ed8338"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org0a9a3ce" class="outline-4">
|
||||
<h4 id="org0a9a3ce"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9419f4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1355e5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -815,18 +814,18 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf19e3ba" class="outline-4">
|
||||
<h4 id="orgf19e3ba"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9a14ce3" class="outline-4">
|
||||
<h4 id="org9a14ce3"><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>*/
|
||||
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">distance</span>[nucl_num*nucl_num];
|
||||
rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">distance</span>[chbrclf_nucl_num*chbrclf_nucl_num];
|
||||
rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">distance</span>[0] == 0.);
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">distance</span>[1] == distance[nucl_num]);
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">distance</span>[1] == distance[chbrclf_nucl_num]);
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">distance</span>[1]-2.070304721365169) < 1.e-12);
|
||||
|
||||
</pre>
|
||||
@ -835,12 +834,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cd7254" class="outline-3">
|
||||
<h3 id="org4cd7254"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgf6b0c8e" class="outline-3">
|
||||
<h3 id="orgf6b0c8e"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org96dade6" class="outline-4">
|
||||
<h4 id="org96dade6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2065d80" class="outline-4">
|
||||
<h4 id="org2065d80"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -852,10 +851,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9035681" class="outline-4">
|
||||
<h4 id="org9035681"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org6fc693b" class="outline-4">
|
||||
<h4 id="org6fc693b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org27bf849" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7d58b7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -934,8 +933,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1b60a2" class="outline-4">
|
||||
<h4 id="orgf1b60a2"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgaf9bd89" class="outline-4">
|
||||
<h4 id="orgaf9bd89"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -955,8 +954,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a82e5c" class="outline-3">
|
||||
<h3 id="org7a82e5c"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org9752dd5" class="outline-3">
|
||||
<h3 id="org9752dd5"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -965,8 +964,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee21ca9" class="outline-4">
|
||||
<h4 id="orgee21ca9"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge5580f2" class="outline-4">
|
||||
<h4 id="orge5580f2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -975,10 +974,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaec0277" class="outline-4">
|
||||
<h4 id="orgaec0277"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org02694c6" class="outline-4">
|
||||
<h4 id="org02694c6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org8874f8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2c9ad87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1068,8 +1067,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc52fae" class="outline-4">
|
||||
<h4 id="orgfc52fae"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org693921c" class="outline-4">
|
||||
<h4 id="org693921c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1089,7 +1088,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:50</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:51 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9c84fab">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org0a3542b">2. Precision</a></li>
|
||||
<li><a href="#org8cc9fc6">3. Range</a></li>
|
||||
<li><a href="#org5cd23aa">4. Helper functions</a></li>
|
||||
<li><a href="#orgc2c1345">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgbff6606">2. Precision</a></li>
|
||||
<li><a href="#orgbc82de3">3. Range</a></li>
|
||||
<li><a href="#org8d1ebad">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c84fab" class="outline-2">
|
||||
<h2 id="org9c84fab"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgc2c1345" class="outline-2">
|
||||
<h2 id="orgc2c1345"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgc8e51f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf45235a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a3542b" class="outline-2">
|
||||
<h2 id="org0a3542b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgbff6606" class="outline-2">
|
||||
<h2 id="orgbff6606"><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
|
||||
@ -425,7 +425,7 @@ numerical precision in the context.
|
||||
<span style="color: #8b2252;">"precision > 53"</span>);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
|
||||
/* <span style="color: #b22222;">This should be always true because the context is valid </span>*/
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -466,7 +466,7 @@ numerical precision in the context.
|
||||
<span style="color: #8b2252;">""</span>);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
<span style="color: #a020f0;">return</span> ctx->numprec.precision;
|
||||
}
|
||||
</pre>
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cc9fc6" class="outline-2">
|
||||
<h2 id="org8cc9fc6"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgbc82de3" class="outline-2">
|
||||
<h2 id="orgbc82de3"><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
|
||||
@ -513,7 +513,7 @@ range in a given context.
|
||||
<span style="color: #8b2252;">"range > 11"</span>);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
|
||||
/* <span style="color: #b22222;">This should be always true because the context is valid </span>*/
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -554,15 +554,15 @@ range in a given context.
|
||||
<span style="color: #8b2252;">""</span>);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
<span style="color: #a020f0;">return</span> ctx->numprec.range;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5cd23aa" class="outline-2">
|
||||
<h2 id="org5cd23aa"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org8d1ebad" class="outline-2">
|
||||
<h2 id="org8d1ebad"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:51 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org05e38ba">1. Context</a>
|
||||
<li><a href="#orgfb15c5c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgaad88bb">1.1. Data structure</a></li>
|
||||
<li><a href="#org78d76d6">1.2. Access functions</a>
|
||||
<li><a href="#org740b56d">1.1. Data structure</a></li>
|
||||
<li><a href="#org2deb5dd">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2cb8c9f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org87a5ea6">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgf4a36f5">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgac59e56">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcea0ceb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org879e791">1.4. Test</a></li>
|
||||
<li><a href="#org37adbd6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc8449b3">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05e38ba" class="outline-2">
|
||||
<h2 id="org05e38ba"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgfb15c5c" class="outline-2">
|
||||
<h2 id="orgfb15c5c"><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:
|
||||
@ -390,7 +390,7 @@ The following data stored in the context:
|
||||
<tr>
|
||||
<td class="org-left"><code>coord</code></td>
|
||||
<td class="org-left"><code>qmckl_matrix</code></td>
|
||||
<td class="org-left"><code>num</code> × 3 matrix3</td>
|
||||
<td class="org-left"><code>num</code> × 3 matrix</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaad88bb" class="outline-3">
|
||||
<h3 id="orgaad88bb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org740b56d" class="outline-3">
|
||||
<h3 id="org740b56d"><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> {
|
||||
@ -426,7 +426,7 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
memset(&(ctx->point), 0, <span style="color: #a020f0;">sizeof</span>(qmckl_point_struct));
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78d76d6" class="outline-3">
|
||||
<h3 id="org78d76d6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2deb5dd" class="outline-3">
|
||||
<h3 id="org2deb5dd"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cb8c9f" class="outline-4">
|
||||
<h4 id="org2cb8c9f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgf4a36f5" class="outline-4">
|
||||
<h4 id="orgf4a36f5"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87a5ea6" class="outline-4">
|
||||
<h4 id="org87a5ea6"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgac59e56" class="outline-4">
|
||||
<h4 id="orgac59e56"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcea0ceb" class="outline-3">
|
||||
<h3 id="orgcea0ceb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org37adbd6" class="outline-3">
|
||||
<h3 id="org37adbd6"><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
|
||||
@ -554,7 +554,7 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
<span style="color: #8b2252;">"coord is a NULL pointer"</span>);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||
@ -626,8 +626,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org879e791" class="outline-3">
|
||||
<h3 id="org879e791"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc8449b3" class="outline-3">
|
||||
<h3 id="orgc8449b3"><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>*/
|
||||
@ -686,7 +686,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:50 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0da9491">1. Headers</a></li>
|
||||
<li><a href="#org819e8b7">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org1f6daa5">1. Headers</a></li>
|
||||
<li><a href="#org55cc10c">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org0b5d955">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org3f8ce36">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org49e5c82">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org188f382">2.1.2. C header</a></li>
|
||||
<li><a href="#org1ec4376">2.1.3. C source</a></li>
|
||||
<li><a href="#orgc261ce6">2.1.4. Performance</a></li>
|
||||
<li><a href="#org9125e84">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf10fd1a">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd34f61b">2.1.3. C source</a></li>
|
||||
<li><a href="#org43f479e">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc39c9db">3. Woodbury 2x2</a>
|
||||
<li><a href="#org64fc2d8">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org0c8cd4a">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgb9d63d8">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdbf8c32">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf644767">3.1.2. C header</a></li>
|
||||
<li><a href="#org002c72d">3.1.3. C source</a></li>
|
||||
<li><a href="#org9f84f3f">3.1.4. Performance</a></li>
|
||||
<li><a href="#org59512f6">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7303dfb">3.1.2. C header</a></li>
|
||||
<li><a href="#org448f830">3.1.3. C source</a></li>
|
||||
<li><a href="#org95afc41">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9dbc1b5">4. Woodbury 3x3</a>
|
||||
<li><a href="#org89dbd1a">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orga8c55e1">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org2ec4c0e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8f0958e">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd7394f2">4.1.2. C header</a></li>
|
||||
<li><a href="#orgd0a2074">4.1.3. C source</a></li>
|
||||
<li><a href="#orgcf7b644">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgc0a3194">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org181eee0">4.1.2. C header</a></li>
|
||||
<li><a href="#org519b0f0">4.1.3. C source</a></li>
|
||||
<li><a href="#orgda6e457">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org422f29a">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org2bfd375">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org646909a">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org49f792c">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7bdb115">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orge6610a9">5.1.2. C header</a></li>
|
||||
<li><a href="#org43b11db">5.1.3. C source</a></li>
|
||||
<li><a href="#orgcc73acb">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org63cccf3">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfd0eee0">5.1.2. C header</a></li>
|
||||
<li><a href="#org95b04bb">5.1.3. C source</a></li>
|
||||
<li><a href="#orgcd6b7e2">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d953b7">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org7aaa12a">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf39aef1">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org8470309">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org759b2fd">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc8b7e72">6.1.2. C header</a></li>
|
||||
<li><a href="#org8f8739e">6.1.3. C source</a></li>
|
||||
<li><a href="#org2e56a77">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org1a17158">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org7d68ee7">6.1.2. C header</a></li>
|
||||
<li><a href="#orgfcfb683">6.1.3. C source</a></li>
|
||||
<li><a href="#org0df4094">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org45d18e0">7. Helper Functions</a>
|
||||
<li><a href="#org37c884a">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf46d09">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org4625803">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgec43ba0">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdbc0e9d">7.1.2. C header</a></li>
|
||||
<li><a href="#org4eb7fea">7.1.3. C source</a></li>
|
||||
<li><a href="#org10673ba">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgb67f71b">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb71080b">7.1.2. C header</a></li>
|
||||
<li><a href="#orgaaaeac2">7.1.3. C source</a></li>
|
||||
<li><a href="#org300f622">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b04e0c">8. End of files</a></li>
|
||||
<li><a href="#org7e359e3">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0da9491" class="outline-2">
|
||||
<h2 id="org0da9491"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org1f6daa5" class="outline-2">
|
||||
<h2 id="org1f6daa5"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org819e8b7" class="outline-2">
|
||||
<h2 id="org819e8b7"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org55cc10c" class="outline-2">
|
||||
<h2 id="org55cc10c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0b5d955" class="outline-3">
|
||||
<h3 id="org0b5d955"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org3f8ce36" class="outline-3">
|
||||
<h3 id="org3f8ce36"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgeaf02ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf5e3c14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49e5c82" class="outline-4">
|
||||
<h4 id="org49e5c82"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9125e84" class="outline-4">
|
||||
<h4 id="org9125e84"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org188f382" class="outline-4">
|
||||
<h4 id="org188f382"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf10fd1a" class="outline-4">
|
||||
<h4 id="orgf10fd1a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ec4376" class="outline-4">
|
||||
<h4 id="org1ec4376"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd34f61b" class="outline-4">
|
||||
<h4 id="orgd34f61b"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc261ce6" class="outline-4">
|
||||
<h4 id="orgc261ce6"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org43f479e" class="outline-4">
|
||||
<h4 id="org43f479e"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc39c9db" class="outline-2">
|
||||
<h2 id="orgc39c9db"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org64fc2d8" class="outline-2">
|
||||
<h2 id="org64fc2d8"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0c8cd4a" class="outline-3">
|
||||
<h3 id="org0c8cd4a"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgb9d63d8" class="outline-3">
|
||||
<h3 id="orgb9d63d8"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgc7af7c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee6d8fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbf8c32" class="outline-4">
|
||||
<h4 id="orgdbf8c32"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org59512f6" class="outline-4">
|
||||
<h4 id="org59512f6"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf644767" class="outline-4">
|
||||
<h4 id="orgf644767"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7303dfb" class="outline-4">
|
||||
<h4 id="org7303dfb"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org002c72d" class="outline-4">
|
||||
<h4 id="org002c72d"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org448f830" class="outline-4">
|
||||
<h4 id="org448f830"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f84f3f" class="outline-4">
|
||||
<h4 id="org9f84f3f"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org95afc41" class="outline-4">
|
||||
<h4 id="org95afc41"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dbc1b5" class="outline-2">
|
||||
<h2 id="org9dbc1b5"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org89dbd1a" class="outline-2">
|
||||
<h2 id="org89dbd1a"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga8c55e1" class="outline-3">
|
||||
<h3 id="orga8c55e1"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org2ec4c0e" class="outline-3">
|
||||
<h3 id="org2ec4c0e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org1438c93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org526df3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f0958e" class="outline-4">
|
||||
<h4 id="org8f0958e"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc0a3194" class="outline-4">
|
||||
<h4 id="orgc0a3194"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7394f2" class="outline-4">
|
||||
<h4 id="orgd7394f2"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org181eee0" class="outline-4">
|
||||
<h4 id="org181eee0"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0a2074" class="outline-4">
|
||||
<h4 id="orgd0a2074"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org519b0f0" class="outline-4">
|
||||
<h4 id="org519b0f0"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf7b644" class="outline-4">
|
||||
<h4 id="orgcf7b644"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgda6e457" class="outline-4">
|
||||
<h4 id="orgda6e457"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org422f29a" class="outline-2">
|
||||
<h2 id="org422f29a"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org2bfd375" class="outline-2">
|
||||
<h2 id="org2bfd375"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org646909a" class="outline-3">
|
||||
<h3 id="org646909a"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org49f792c" class="outline-3">
|
||||
<h3 id="org49f792c"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org893c5c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc6d5af2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7bdb115" class="outline-4">
|
||||
<h4 id="org7bdb115"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org63cccf3" class="outline-4">
|
||||
<h4 id="org63cccf3"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6610a9" class="outline-4">
|
||||
<h4 id="orge6610a9"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgfd0eee0" class="outline-4">
|
||||
<h4 id="orgfd0eee0"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43b11db" class="outline-4">
|
||||
<h4 id="org43b11db"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org95b04bb" class="outline-4">
|
||||
<h4 id="org95b04bb"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc73acb" class="outline-4">
|
||||
<h4 id="orgcc73acb"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgcd6b7e2" class="outline-4">
|
||||
<h4 id="orgcd6b7e2"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d953b7" class="outline-2">
|
||||
<h2 id="org4d953b7"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org7aaa12a" class="outline-2">
|
||||
<h2 id="org7aaa12a"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-orgf39aef1" class="outline-3">
|
||||
<h3 id="orgf39aef1"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org8470309" class="outline-3">
|
||||
<h3 id="org8470309"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org0dca825" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6580953" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org759b2fd" class="outline-4">
|
||||
<h4 id="org759b2fd"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1a17158" class="outline-4">
|
||||
<h4 id="org1a17158"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8b7e72" class="outline-4">
|
||||
<h4 id="orgc8b7e72"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7d68ee7" class="outline-4">
|
||||
<h4 id="org7d68ee7"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f8739e" class="outline-4">
|
||||
<h4 id="org8f8739e"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfcfb683" class="outline-4">
|
||||
<h4 id="orgfcfb683"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1528,7 +1528,7 @@ from applying the updates to the original matrix.
|
||||
rc = qmckl_woodbury_3(context, LDS, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv, determinant);
|
||||
<span style="color: #a020f0;">if</span> (rc != 0) { // <span style="color: #b22222;">Send the entire block to slagel_splitting</span>
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">l</span> = 0;
|
||||
rc = qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block,
|
||||
(<span style="color: #228b22;">void</span>) qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block,
|
||||
breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant);
|
||||
later = later + l;
|
||||
}
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e56a77" class="outline-4">
|
||||
<h4 id="org2e56a77"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org0df4094" class="outline-4">
|
||||
<h4 id="org0df4094"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45d18e0" class="outline-2">
|
||||
<h2 id="org45d18e0"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org37c884a" class="outline-2">
|
||||
<h2 id="org37c884a"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf46d09" class="outline-3">
|
||||
<h3 id="orgbf46d09"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org4625803" class="outline-3">
|
||||
<h3 id="org4625803"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgf2c0398" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2343b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgec43ba0" class="outline-4">
|
||||
<h4 id="orgec43ba0"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb67f71b" class="outline-4">
|
||||
<h4 id="orgb67f71b"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbc0e9d" class="outline-4">
|
||||
<h4 id="orgdbc0e9d"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb71080b" class="outline-4">
|
||||
<h4 id="orgb71080b"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4eb7fea" class="outline-4">
|
||||
<h4 id="org4eb7fea"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgaaaeac2" class="outline-4">
|
||||
<h4 id="orgaaaeac2"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10673ba" class="outline-4">
|
||||
<h4 id="org10673ba"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org300f622" class="outline-4">
|
||||
<h4 id="org300f622"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b04e0c" class="outline-2">
|
||||
<h2 id="org2b04e0c"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org7e359e3" class="outline-2">
|
||||
<h2 id="org7e359e3"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:50</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:51 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgba36e71">1. CHBrClF</a>
|
||||
<li><a href="#orgadcdbcb">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org0fd85e1">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3fea4fc">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org5314da7">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgfb0fcea">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org244dc17">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1da2751">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org62555a2">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org8e1cf72">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3db1fb1">2. N2</a>
|
||||
<li><a href="#orgf19ee68">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org613877b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7867d9d">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orge82ea31">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgc704b8c">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org37c29d6">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgebbdb1a">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba36e71" class="outline-2">
|
||||
<h2 id="orgba36e71"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgadcdbcb" class="outline-2">
|
||||
<h2 id="orgadcdbcb"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0fd85e1" class="outline-3">
|
||||
<h3 id="org0fd85e1"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org244dc17" class="outline-3">
|
||||
<h3 id="org244dc17"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fea4fc" class="outline-3">
|
||||
<h3 id="org3fea4fc"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org1da2751" class="outline-3">
|
||||
<h3 id="org1da2751"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5314da7" class="outline-3">
|
||||
<h3 id="org5314da7"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org62555a2" class="outline-3">
|
||||
<h3 id="org62555a2"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb0fcea" class="outline-3">
|
||||
<h3 id="orgfb0fcea"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org8e1cf72" class="outline-3">
|
||||
<h3 id="org8e1cf72"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3db1fb1" class="outline-2">
|
||||
<h2 id="org3db1fb1"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgf19ee68" class="outline-2">
|
||||
<h2 id="orgf19ee68"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org613877b" class="outline-3">
|
||||
<h3 id="org613877b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc704b8c" class="outline-3">
|
||||
<h3 id="orgc704b8c"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7867d9d" class="outline-3">
|
||||
<h3 id="org7867d9d"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org37c29d6" class="outline-3">
|
||||
<h3 id="org37c29d6"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge82ea31" class="outline-3">
|
||||
<h3 id="orge82ea31"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgebbdb1a" class="outline-3">
|
||||
<h3 id="orgebbdb1a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</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">
|
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|
||||
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|
||||
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1c128b4">1. Local functions</a>
|
||||
<li><a href="#org3514777">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7900d28">1.1. Open file</a></li>
|
||||
<li><a href="#org449496a">1.2. Electron</a></li>
|
||||
<li><a href="#orgbd3da09">1.3. Nucleus</a>
|
||||
<li><a href="#orga90b2a3">1.1. Open file</a></li>
|
||||
<li><a href="#orgb5ea19c">1.2. Electron</a></li>
|
||||
<li><a href="#orgfba886e">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org82a8762">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc26d605">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgcda023f">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org1e93b15">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5eb8786">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org854dec9">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80f9cd8">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org958718a">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org1bf402e">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orge9772a8">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org3daef34">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org311f7e4">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org9191573">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org461f828">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org25e6634">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org361c48e">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org0d79401">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgbd5ccc5">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org6ce27ae">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8a00a0a">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org7cb73ea">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org116729b">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgd57308c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org00d511b">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orga5d1351">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org04f6a6a">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org5e3eae1">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgfdaf0f8">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5d8f7ea">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org79b80ee">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org8da1ebd">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge80223f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org02ff4d8">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orge078560">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgf49e43a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgd66185f">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06e2459">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org4115d71">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org2cf9a62">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org1302599">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org91a1f94">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgad7ed6b">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org242b6f8">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge14475b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge892478">2. Read everything</a></li>
|
||||
<li><a href="#orgcee91c5">3. Test</a>
|
||||
<li><a href="#org385e4b0">2. Read everything</a></li>
|
||||
<li><a href="#org5dd98f1">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org8ec1318">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org12e85a5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6b9f210">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgbc766b1">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgabcc1ec">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orge811ddb">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgaafc407">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org1ef7c8a">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c128b4" class="outline-2">
|
||||
<h2 id="org1c128b4"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org3514777" class="outline-2">
|
||||
<h2 id="org3514777"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7900d28" class="outline-3">
|
||||
<h3 id="org7900d28"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orga90b2a3" class="outline-3">
|
||||
<h3 id="orga90b2a3"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org449496a" class="outline-3">
|
||||
<h3 id="org449496a"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgb5ea19c" class="outline-3">
|
||||
<h3 id="orgb5ea19c"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd3da09" class="outline-3">
|
||||
<h3 id="orgbd3da09"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgfba886e" class="outline-3">
|
||||
<h3 id="orgfba886e"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82a8762" class="outline-4">
|
||||
<h4 id="org82a8762"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org1e93b15" class="outline-4">
|
||||
<h4 id="org1e93b15"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc26d605" class="outline-4">
|
||||
<h4 id="orgc26d605"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org5eb8786" class="outline-4">
|
||||
<h4 id="org5eb8786"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcda023f" class="outline-4">
|
||||
<h4 id="orgcda023f"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org854dec9" class="outline-4">
|
||||
<h4 id="org854dec9"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80f9cd8" class="outline-3">
|
||||
<h3 id="org80f9cd8"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org958718a" class="outline-3">
|
||||
<h3 id="org958718a"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bf402e" class="outline-4">
|
||||
<h4 id="org1bf402e"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgd57308c" class="outline-4">
|
||||
<h4 id="orgd57308c"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9772a8" class="outline-4">
|
||||
<h4 id="orge9772a8"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org00d511b" class="outline-4">
|
||||
<h4 id="org00d511b"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3daef34" class="outline-4">
|
||||
<h4 id="org3daef34"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orga5d1351" class="outline-4">
|
||||
<h4 id="orga5d1351"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org311f7e4" class="outline-4">
|
||||
<h4 id="org311f7e4"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org04f6a6a" class="outline-4">
|
||||
<h4 id="org04f6a6a"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9191573" class="outline-4">
|
||||
<h4 id="org9191573"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org5e3eae1" class="outline-4">
|
||||
<h4 id="org5e3eae1"><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">{
|
||||
@ -839,8 +839,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org461f828" class="outline-4">
|
||||
<h4 id="org461f828"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgfdaf0f8" class="outline-4">
|
||||
<h4 id="orgfdaf0f8"><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">{
|
||||
@ -925,8 +925,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25e6634" class="outline-4">
|
||||
<h4 id="org25e6634"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org5d8f7ea" class="outline-4">
|
||||
<h4 id="org5d8f7ea"><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">{
|
||||
@ -971,8 +971,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org361c48e" class="outline-4">
|
||||
<h4 id="org361c48e"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org79b80ee" class="outline-4">
|
||||
<h4 id="org79b80ee"><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">{
|
||||
@ -1056,8 +1056,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d79401" class="outline-4">
|
||||
<h4 id="org0d79401"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org8da1ebd" class="outline-4">
|
||||
<h4 id="org8da1ebd"><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">{
|
||||
@ -1137,8 +1137,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd5ccc5" class="outline-4">
|
||||
<h4 id="orgbd5ccc5"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orge80223f" class="outline-4">
|
||||
<h4 id="orge80223f"><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">{
|
||||
@ -1183,8 +1183,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ce27ae" class="outline-4">
|
||||
<h4 id="org6ce27ae"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org02ff4d8" class="outline-4">
|
||||
<h4 id="org02ff4d8"><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">{
|
||||
@ -1229,8 +1229,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a00a0a" class="outline-4">
|
||||
<h4 id="org8a00a0a"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orge078560" class="outline-4">
|
||||
<h4 id="orge078560"><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">{
|
||||
@ -1275,8 +1275,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cb73ea" class="outline-4">
|
||||
<h4 id="org7cb73ea"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgf49e43a" class="outline-4">
|
||||
<h4 id="orgf49e43a"><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">{
|
||||
@ -1321,8 +1321,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org116729b" class="outline-4">
|
||||
<h4 id="org116729b"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgd66185f" class="outline-4">
|
||||
<h4 id="orgd66185f"><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">{
|
||||
@ -1377,8 +1377,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org06e2459" class="outline-3">
|
||||
<h3 id="org06e2459"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org4115d71" class="outline-3">
|
||||
<h3 id="org4115d71"><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.
|
||||
@ -1404,8 +1404,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cf9a62" class="outline-4">
|
||||
<h4 id="org2cf9a62"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org91a1f94" class="outline-4">
|
||||
<h4 id="org91a1f94"><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;
|
||||
@ -1428,8 +1428,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1302599" class="outline-4">
|
||||
<h4 id="org1302599"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgad7ed6b" class="outline-4">
|
||||
<h4 id="orgad7ed6b"><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">{
|
||||
@ -1478,12 +1478,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org242b6f8" class="outline-3">
|
||||
<h3 id="org242b6f8"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orge14475b" class="outline-3">
|
||||
<h3 id="orge14475b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge892478" class="outline-2">
|
||||
<h2 id="orge892478"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org385e4b0" class="outline-2">
|
||||
<h2 id="org385e4b0"><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-orgcee91c5" class="outline-2">
|
||||
<h2 id="orgcee91c5"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org5dd98f1" class="outline-2">
|
||||
<h2 id="org5dd98f1"><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
|
||||
@ -1605,8 +1605,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ec1318" class="outline-4">
|
||||
<h4 id="org8ec1318"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgabcc1ec" class="outline-4">
|
||||
<h4 id="orgabcc1ec"><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>);
|
||||
@ -1624,8 +1624,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12e85a5" class="outline-4">
|
||||
<h4 id="org12e85a5"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orge811ddb" class="outline-4">
|
||||
<h4 id="orge811ddb"><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>);
|
||||
@ -1665,8 +1665,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b9f210" class="outline-4">
|
||||
<h4 id="org6b9f210"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgaafc407" class="outline-4">
|
||||
<h4 id="orgaafc407"><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>);
|
||||
@ -1774,8 +1774,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc766b1" class="outline-4">
|
||||
<h4 id="orgbc766b1"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org1ef7c8a" class="outline-4">
|
||||
<h4 id="org1ef7c8a"><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>);
|
||||
@ -1805,7 +1805,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:51</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-05 Thu 18:50 -->
|
||||
<!-- 2022-05-10 Tue 13:51 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5c1eb2f">1. Verificarlo probes</a>
|
||||
<li><a href="#org5526f80">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org7525446">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8a4b3e1">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org3eaad04">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8f6d28b">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org51adf12">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7b6117a">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgdb3fd95">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org414bfad">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org03d48f5">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgbb8761c">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="#org0b8d3a6">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org9412953">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c1eb2f" class="outline-2">
|
||||
<h2 id="org5c1eb2f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org5526f80" class="outline-2">
|
||||
<h2 id="org5526f80"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7525446" class="outline-3">
|
||||
<h3 id="org7525446"><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-org7b6117a" class="outline-3">
|
||||
<h3 id="org7b6117a"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a4b3e1" class="outline-3">
|
||||
<h3 id="org8a4b3e1"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgdb3fd95" class="outline-3">
|
||||
<h3 id="orgdb3fd95"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eaad04" class="outline-3">
|
||||
<h3 id="org3eaad04"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org414bfad" class="outline-3">
|
||||
<h3 id="org414bfad"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f6d28b" class="outline-3">
|
||||
<h3 id="org8f6d28b"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org03d48f5" class="outline-3">
|
||||
<h3 id="org03d48f5"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51adf12" class="outline-3">
|
||||
<h3 id="org51adf12"><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-orgbb8761c" class="outline-3">
|
||||
<h3 id="orgbb8761c"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b8d3a6" class="outline-2">
|
||||
<h2 id="org0b8d3a6"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org9412953" class="outline-2">
|
||||
<h2 id="org9412953"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-05 Thu 18:50</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 13:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user